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Compound Detail

CHEMBL264834

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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(=O)O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264834
Phase Preclinical
Structure Type MOL
InChI Key ORSKCTIDJPPMJJ-WNDLDNNWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

898.5
MW (Da)
6.32
ALogP
13
HBA
3
HBD
193.8
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H60ClN3O12S2
MW 898.54
Aromatic Rings 1
Heavy Atoms 60
NP-Likeness 1.95

Activity Summary

IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 8.15 8.15 7.1 1
KB
CHEMBL398
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 7.1 nM 8.15 Cytotoxicity against human SK-Br-3 cell line by clonogenic plating efficiency as... 16821799
KB IC50 = 23.0 nM 7.64 Cytotoxicity against human KB cell line by clonogenic plating efficiency assay a... 16821799

Literature References

PubMed DOI Target Context # Activities
16821799 10.1021/jm060319f SK-BR-3 1
16821799 10.1021/jm060319f KB 1

Data from ChEMBL 36 via Core Engine