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Compound Detail

CHEMBL305925

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COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NC(=O)OCc3cnc([N+](=O)[O-])n3C)c3ccccc43)[nH]c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305925
Phase Preclinical
Structure Type MOL
InChI Key SGYKVLLOHIVPDZ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

649.1
MW (Da)
5.72
ALogP
10
HBA
2
HBD
163.1
PSA (Ų)
0.12
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 C31H29ClN6O8
MW 649.06
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -0.58

Activity Summary

IC50 4 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SC-3
CHEMBL614897
 IC50 8.46 8.46 3.5 1
SK-OV-3
CHEMBL614925
 IC50 8.1 7.4867 8.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SC-3 IC50 = 3.5 nM 8.46 In vitro cytotoxicity against SC3.2 cell proliferation after 18 hr exposure 10465553
SK-OV-3 IC50 = 8.0 nM 8.1 In vitro cytotoxicity against SKOV3 cell proliferation after 18 hr exposure in p... 10465553
SK-OV-3 IC50 = 57.0 nM 7.24 In vitro cytotoxicity against SKOV3 cell proliferation after 18 hr exposure in p... 10465553
SK-OV-3 IC50 = 75.0 nM 7.12 In vitro cytotoxicity against SKOV3 cell proliferation after 18 hr exposure in a... 10465553

Literature References

PubMed DOI Target Context # Activities
10465553 10.1016/s0960-894x(99)00381-9 SK-OV-3 7
10465553 10.1016/s0960-894x(99)00381-9 SC-3 1

Data from ChEMBL 36 via Core Engine