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Compound Detail

CHEMBL380013

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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)S)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 CHEMBL380013
Phase Preclinical
Structure Type MOL
InChI Key LJFFDOBFKICLHN-OVYIVJLRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

766.4
MW (Da)
4.61
ALogP
11
HBA
3
HBD
156.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H52ClN3O10S
MW 766.35
Aromatic Rings 1
Heavy Atoms 52
NP-Likeness 2.18

Activity Summary

IC50 2 meas. best 10.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 10.51 10.51 0.0 1
KB
CHEMBL398
 IC50 10.11 10.11 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 0.031 nM 10.51 Cytotoxicity against human SK-Br-3 cell line by clonogenic plating efficiency as... 16821799
KB IC50 = 0.077 nM 10.11 Cytotoxicity against human KB cell line by clonogenic plating efficiency assay a... 16821799

Literature References

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

Data from ChEMBL 36 via Core Engine