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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3545110
CHEMBL3545110
Compound Name RIBOCICLIB
ChEMBL Synonyms LEE-011 | LEE011-BBA | RIBOCICLIB SUCCINATE | RIBOCICLIB | KISQALI | Ribociclib | NVP-LEE011
Max Phase 4 (Approved)
Trade Names KISQALI
Molecular Formula C23H30N8O

Additional synonyms for CHEMBL3545110 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
Standard InChI InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16) ...
Download InChI
Standard InChI Key RHXHGRAEPCAFML-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Clinical Candidates
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL3545110

Molecule Features

CHEMBL3545110 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:Y Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cyclin-dependent kinase 4 inhibitor Cyclin-dependent kinase 4 Other PubMed
Cyclin-dependent kinase 6 inhibitor Cyclin-dependent kinase 6 Other PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
LiposarcomaD008080EFO:0003085dedifferentiated liposarcoma2ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma1ClinicalTrials
Prostatic NeoplasmsD011471EFO:0000196metastatic prostate cancer1ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma1ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme1ClinicalTrials
LymphomaD008223EFO:0000574lymphoma1ClinicalTrials
SarcomaD012509EFO:1001968soft tissue sarcoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma4FDA
ClinicalTrials
Carcinoma, Squamous CellD002294EFO:0000181head and neck squamous cell carcinoma1ClinicalTrials
NeuroblastomaD009447EFO:0000621neuroblastoma1ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma2ClinicalTrials
Rhabdoid TumorD018335EFO:0005701malignant rhabdoid tumour1ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm3ClinicalTrials
MelanomaD008545EFO:0000756melanoma2ClinicalTrials
GliomaD005910EFO:0005543glioma1ClinicalTrials
LiposarcomaD008080EFO:0000569liposarcoma2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma1ClinicalTrials
AstrocytomaD001254EFO:0002499anaplastic astrocytoma1ClinicalTrials
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma2ClinicalTrials
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma1ClinicalTrials
Fallopian Tube NeoplasmsD005185EFO:1000251Fallopian Tube Carcinoma2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm4ATC
ClinicalTrials
GliomaD005910EFO:0000326central nervous system cancer1ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
Primary MyelofibrosisD055728EFO:0002430primary myelofibrosis1ClinicalTrials
Uterine NeoplasmsD014594EFO:0003859uterine neoplasm2ClinicalTrials

Clinical Data

ClinicalTrials.gov RIBOCICLIB
The Cochrane Collaboration RIBOCICLIB

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL3545110. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2508 Cyclin-dependent kinase 6 Homo sapiens 1.000
CHEMBL331 Cyclin-dependent kinase 4 Homo sapiens 1.000
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 1.000
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.999
CHEMBL4600 Serine/threonine-protein kinase PAK 1 Homo sapiens 0.973
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.942
CHEMBL2637 c-Jun N-terminal kinase 3 Homo sapiens 0.937
CHEMBL3778 Interleukin-1 receptor-associated kinase 4 Homo sapiens 0.597
CHEMBL4895 Tyrosine-protein kinase receptor UFO Homo sapiens 0.446
CHEMBL2803 Tyrosine-protein kinase ZAP-70 Homo sapiens 0.431



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2508 Cyclin-dependent kinase 6 Homo sapiens 1.000
CHEMBL331 Cyclin-dependent kinase 4 Homo sapiens 1.000
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 1.000
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 1.000
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 1.000
CHEMBL4600 Serine/threonine-protein kinase PAK 1 Homo sapiens 0.995
CHEMBL2637 c-Jun N-terminal kinase 3 Homo sapiens 0.986
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.977
CHEMBL2148 Tyrosine-protein kinase JAK3 Homo sapiens 0.950
CHEMBL3778 Interleukin-1 receptor-associated kinase 4 Homo sapiens 0.869
CHEMBL1981 Insulin receptor Homo sapiens 0.831
CHEMBL4895 Tyrosine-protein kinase receptor UFO Homo sapiens 0.654
CHEMBL2276 c-Jun N-terminal kinase 1 Homo sapiens 0.584
CHEMBL5332 Mitogen-activated protein kinase 7 Homo sapiens 0.550
CHEMBL5331 Proto-oncogene tyrosine-protein kinase MER Homo sapiens 0.545
CHEMBL2803 Tyrosine-protein kinase ZAP-70 Homo sapiens 0.367
CHEMBL5401 Signal transducer and activator of transcription 6 Homo sapiens 0.320
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
434.6 434.2543 2.8 5 91.21 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.67 .66 -.56 3 32 0.64

Structural Alerts

There are no structural alerts for CHEMBL3545110

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01X - OTHER ANTINEOPLASTIC AGENTS
L01XE - Protein kinase inhibitors
L01XE42 - ribociclib

ChemSpider ChemSpider:RHXHGRAEPCAFML-UHFFFAOYSA-N
DailyMed ribociclib succinate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3545110



BindingDB 148264
ChemicalBook CB32677045
DrugBank DB11730
DrugCentral 5218
FDA SRS TK8ERE8P56
Guide to Pharmacology 7383
IBM Patent System A78A011D682D2ECB11836F693495AD9E
LINCS LSM-45221
MolPort MolPort-035-395-865
Nikkaji J3.462.341D
PDBe 6ZZ
PharmGKB PA166153470
PubChem 44631912
PubChem: Thomson Pharma 87793394
SureChEMBL SCHEMBL302310
ZINC ZINC000072316335

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/RHXHGRAEPCAFML-UHFFFAOYSA-N spacer
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