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Compound Detail

CHEMBL379534

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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=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 CHEMBL379534
Phase Preclinical
Structure Type MOL
InChI Key BQZGIZZCEBSBQH-DJQHAXPOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

870.5
MW (Da)
5.54
ALogP
13
HBA
3
HBD
193.8
PSA (Ų)
0.10
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H56ClN3O12S2
MW 870.48
Aromatic Rings 1
Heavy Atoms 58
NP-Likeness 2.06

Activity Summary

IC50 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.74 8.74 1.8 1
SK-BR-3
CHEMBL613834
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 1.8 nM 8.74 Cytotoxicity against human KB cell line by clonogenic plating efficiency assay a... 16821799
SK-BR-3 IC50 = 3.4 nM 8.47 Cytotoxicity against human SK-Br-3 cell line by clonogenic plating efficiency as... 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