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Compound Detail

CHEMBL1172008

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CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NO)ccc43)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172008
Phase Preclinical
Structure Type MOL
InChI Key UBJJRHQOKABVOI-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

588.0
MW (Da)
3.82
ALogP
8
HBA
3
HBD
158.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClN5O7S
MW 588.04
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.04

Activity Summary

IC50 4 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.82 5.72 150.0 2
SK-OV-3
CHEMBL614925
 IC50 6.35 5.485 450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 150.0 nM 6.82 Cytotoxicity against human HT-29 cells under hypoxic condition after 5 days by S... 20580559
SK-OV-3 IC50 = 450.0 nM 6.35 Cytotoxicity against human SKOV3 cells under hypoxic condition after 5 days by S... 20580559
SK-OV-3 IC50 = 24000.0 nM 4.62 Cytotoxicity against human SKOV3 cells under aerobic condition after 5 days by S... 20580559
HT-29 IC50 = 24000.0 nM 4.62 Cytotoxicity against human HT-29 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