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Compound Detail

CHEMBL1172174

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COc1cc2cc(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCN(C)C)ccc43)[nH]c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172174
Phase Preclinical
Structure Type MOL
InChI Key VQMQJTIXPZZTHY-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

610.1
MW (Da)
4.53
ALogP
8
HBA
2
HBD
139.3
PSA (Ų)
0.15
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32ClN5O7
MW 610.07
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.74

Activity Summary

IC50 4 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 6.85 6.275 140.0 2
HT-29
CHEMBL384
 IC50 6.52 6.17 300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 140.0 nM 6.85 Cytotoxicity against human SKOV3 cells under hypoxic condition after 5 days by S... 20580559
HT-29 IC50 = 300.0 nM 6.52 Cytotoxicity against human HT-29 cells under hypoxic condition after 5 days by S... 20580559
HT-29 IC50 = 1500.0 nM 5.82 Cytotoxicity against human HT-29 cells under aerobic condition after 5 days by S... 20580559
SK-OV-3 IC50 = 2000.0 nM 5.7 Cytotoxicity against human SKOV3 cells under aerobic condition after 5 days by S... 20580559

Literature References

PubMed DOI Target Context # Activities
20580559 10.1016/j.bmc.2010.06.001 SK-OV-3 3
20580559 10.1016/j.bmc.2010.06.001 HT-29 3

Data from ChEMBL 36 via Core Engine