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Compound Detail

CHEMBL437686

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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@@H](C)N(C)C(=O)CC[C@@H](C)SSC)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 CHEMBL437686
Phase Preclinical
Structure Type MOL
InChI Key YCOIJPSIDUQDNN-AZLQURJXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

812.5
MW (Da)
5.69
ALogP
12
HBA
2
HBD
156.5
PSA (Ų)
0.17
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H54ClN3O10S2
MW 812.45
Aromatic Rings 1
Heavy Atoms 54
NP-Likeness 2.14

Activity Summary

IC50 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 8.66 8.66 2.2 1
KB
CHEMBL398
 IC50 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 2.2 nM 8.66 Cytotoxicity against human SK-Br-3 cell line by clonogenic plating efficiency as... 16821799
KB IC50 = 2.4 nM 8.62 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