ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103852
CHEMBL2103852
Compound Name CROLIBULIN
ChEMBL Synonyms CROLIBULIN | EPC2407
Max Phase 1
Trade Names
Molecular Formula C18H17BrN4O3

Additional synonyms for CHEMBL2103852 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(cc(Br)c1OC)[C@H]2C(=C(N)Oc3c(N)c(N)ccc23)C#N
Standard InChI InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3 ...
Download InChI
Standard InChI Key JXONINOYTKKXQQ-CQSZACIVSA-N

Sources

  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2103852

Molecule Features

CHEMBL2103852 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Tubulin inhibitor Tubulin PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Thyroid NeoplasmsD013964EFO:0002892thyroid carcinoma1ClinicalTrials
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials

Clinical Data

ClinicalTrials.gov CROLIBULIN
The Cochrane Collaboration CROLIBULIN

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2103852. 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
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.979

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3085 Excitatory amino acid transporter 1 Homo sapiens 0.997
CHEMBL5255 Toll-like receptor 4 Homo sapiens 0.985
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.984
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.809
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.455

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
417.3 416.0484 2.85 3 129.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.59 2.3 2.3 2 26 0.66

Structural Alerts

There are 6 structural alerts for CHEMBL2103852. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXONINOYTKKXQQ-CQSZACIVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103852



DrugBank DB12925
EPA CompTox Dashboard DTXSID10142925
FDA SRS 9ENT43KY91
MolPort MolPort-046-416-970
Nikkaji J3.648.108K
PubChem 23649181
PubChem: Thomson Pharma 46520770
SureChEMBL SCHEMBL1750575
ZINC ZINC000038153934

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