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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL105442
CHEMBL105442
Compound Name CI-1040
ChEMBL Synonyms PD-18435 | CI-1040 | PD-184352
Max Phase 2
Trade Names
Molecular Formula C17H14ClF2IN2O2

Additional synonyms for CHEMBL105442 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(C(=O)NOCC2CC2)c(Nc3ccc(I)cc3Cl)c1F
Standard InChI InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4 ...
Download InChI
Standard InChI Key GFMMXOIFOQCCGU-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Clinical Candidates
  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL105442

Molecule Features

CHEMBL105442 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor Dual specificity mitogen-activated protein kinase kinase 1 PubMed PubMed
Dual specificity mitogen-activated protein kinase kinase 2 inhibitor Dual specificity mitogen-activated protein kinase kinase 2 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0003869breast neoplasm2ClinicalTrials
Colorectal NeoplasmsD015179EFO:0004142colorectal neoplasm2ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0003860pancreatic neoplasm2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma2ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov CI-1040
The Cochrane Collaboration CI-1040

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 CHEMBL105442. 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
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 1.000
CHEMBL2964 Dual specificity mitogen-activated protein kinase kinase 2 Homo sapiens 0.997

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
478.7 477.9757 5.04 6 50.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.01 6.01 2 25 0.45

Structural Alerts

There are 9 structural alerts for CHEMBL105442. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GFMMXOIFOQCCGU-UHFFFAOYSA-N
PubChem SID: 144206914 SID: 170466835 SID: 174006413

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL105442



ACToR 212631-79-3
BindingDB 50132260
Brenda 36916 146930 213557
ChEBI 91353
ChemicalBook CB1500875
DrugBank DB12429
eMolecules 11312908
EPA CompTox Dashboard DTXSID8048945
FDA SRS R3K9Y00J04
Guide to Pharmacology 5676
IBM Patent System 9B8957D59AC4FF8C2E5328326A035864
LINCS LSM-1048
MolPort MolPort-003-849-795
Nikkaji J1.154.409F
PubChem 6918454
PubChem: Drugs of the Future 12015277
PubChem: Thomson Pharma 14785570
Selleck CI-1040-(PD184352)
SureChEMBL SCHEMBL570330
ZINC ZINC000001489691

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