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Compound Detail

CHEMBL63175

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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCN)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63175
Phase Preclinical
Structure Type MOL
InChI Key CTVDXWAMOJGHNA-ZOMYCCNSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

602.7
MW (Da)
1.70
ALogP
10
HBA
5
HBD
192.3
PSA (Ų)
0.16
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H46N4O8
MW 602.73
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 2.39

Activity Summary

IC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 7.1 7.1 80.0 1
A2780
CHEMBL614004
 IC50 6.87 6.87 136.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 80.0 nM 7.1 Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-... 7562911
A2780 IC50 = 136.0 nM 6.87 Compound was evaluated for antiproliferative activity against human ovarian carc... 11514145

Literature References

PubMed DOI Target Context # Activities
7562911 10.1021/jm00019a010 SK-BR-3 1
11514145 10.1016/s0960-894x(01)00374-2 A2780 1

Data from ChEMBL 36 via Core Engine