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Compound Detail

CHEMBL377395

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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@@H](C)N(C)C(=O)CCSSC)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 CHEMBL377395
Phase Preclinical
Structure Type MOL
InChI Key ZLUUPZXOPGORNG-NKRFMYKXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

784.4
MW (Da)
4.92
ALogP
12
HBA
2
HBD
156.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H50ClN3O10S2
MW 784.39
Aromatic Rings 1
Heavy Atoms 52
NP-Likeness 2.20

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.52 8.52 3.0 1
SK-BR-3
CHEMBL613834
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 3.0 nM 8.52 Cytotoxicity against human KB cell line by clonogenic plating efficiency assay a... 16821799
SK-BR-3 IC50 = 6.0 nM 8.22 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