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Compound Detail

CHEMBL585201

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CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3cc(S(N)(=O)=O)ccc43)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL585201
Phase Preclinical
Structure Type MOL
InChI Key AISKAQWMIIWMLK-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

542.1
MW (Da)
3.47
ALogP
6
HBA
3
HBD
134.8
PSA (Ų)
0.24
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 C26H28ClN5O4S
MW 542.06
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.03

Activity Summary

IC50 8 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.8 7.72 16.0 4
HT-29
CHEMBL384
 IC50 7.64 7.55 23.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 16.0 nM 7.8 Cytotoxicity against human SKOV3 cells in hypoxic condition after 4 hrs by sulfo... 19877646
SK-OV-3 IC50 = 16.0 nM 7.8 Cytotoxicity against human SKOV3 cells under hypoxic condition after 5 days by S... 20580559
HT-29 IC50 = 23.0 nM 7.64 Cytotoxicity against human HT-29 cells in hypoxic condition after 4 hrs by sulfo... 19877646
SK-OV-3 IC50 = 23.0 nM 7.64 Cytotoxicity against human SKOV3 cells in oxic condition after 4 hrs by sulforho... 19877646
SK-OV-3 IC50 = 23.0 nM 7.64 Cytotoxicity against human SKOV3 cells under aerobic condition after 5 days by S... 20580559
HT-29 IC50 = 23.0 nM 7.64 Cytotoxicity against human HT-29 cells under hypoxic condition after 5 days by S... 20580559
HT-29 IC50 = 35.0 nM 7.46 Cytotoxicity against human HT-29 cells in oxic condition after 4 hrs by sulforho... 19877646
HT-29 IC50 = 35.0 nM 7.46 Cytotoxicity against human HT-29 cells under aerobic condition after 5 days by S... 20580559

Literature References

PubMed DOI Target Context # Activities
19877646 10.1021/jm901202b SK-OV-3 3
19877646 10.1021/jm901202b HT-29 3
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