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Compound Detail

CHEMBL570414

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

Basic Information

ChEMBL ID CHEMBL570414
Phase Preclinical
Structure Type MOL
InChI Key HYBNOGLMWRFIKT-UHFFFAOYSA-N
10
Targets
26
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

572.0
MW (Da)
3.80
ALogP
7
HBA
2
HBD
151.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClN5O6S
MW 572.04
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.21

Activity Summary

IC50 26 meas. best 10.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 10.74 8.0425 0.0 4
SK-OV-3
CHEMBL614925
 IC50 10.55 7.855 0.0 4
C-33-A
CHEMBL2366313
 IC50 8.52 7.41 3.0 2
A549
CHEMBL392
 IC50 8.22 6.9425 6.0 4
HCT-116
CHEMBL394
 IC50 7.82 6.795 15.0 2
SiHa
CHEMBL612542
 IC50 7.47 6.62 34.0 2
PC-3
CHEMBL390
 IC50 7.43 6.485 37.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.96 6.08 110.0 2
NCI-H460
CHEMBL396
 IC50 6.96 6.19 110.0 2
A-375
CHEMBL613859
 IC50 6.82 6.18 150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 0.018 nM 10.74 Cytotoxicity against human HT-29 cells in hypoxic condition after 4 hrs by sulfo... 19877646
SK-OV-3 IC50 = 0.028 nM 10.55 Cytotoxicity against human SKOV3 cells in hypoxic condition after 4 hrs by sulfo... 19877646
C-33-A IC50 = 3.0 nM 8.52 Cytotoxicity against human C33A cells in hypoxic condition after 4 hrs by sulfor... 19877646
HT-29 IC50 = 4.6 nM 8.34 Cytotoxicity against human HT-29 cells in oxic condition after 4 hrs by sulforho... 19877646
A549 IC50 = 6.0 nM 8.22 Cytotoxicity against human A549 cells overexpressing human NADPH/cytochrome P450... 19877646
SK-OV-3 IC50 = 6.9 nM 8.16 Cytotoxicity against human SKOV3 cells in oxic condition after 4 hrs by sulforho... 19877646
HCT-116 IC50 = 15.0 nM 7.82 Cytotoxicity against human HCT116 cells in hypoxic condition after 4 hrs by sulf... 19877646
HT-29 IC50 = 18.0 nM 7.75 Cytotoxicity against human HT-29 cells under hypoxic condition after 5 days by S... 20580559
SK-OV-3 IC50 = 28.0 nM 7.55 Cytotoxicity against human SKOV3 cells under hypoxic condition after 5 days by S... 20580559
SiHa IC50 = 34.0 nM 7.47 Cytotoxicity against human SiHa cells in hypoxic condition after 4 hrs by sulfor... 19877646
A549 IC50 = 35.0 nM 7.46 Cytotoxicity against human A549 cells in hypoxic condition after 4 hrs by sulfor... 19877646
PC-3 IC50 = 37.0 nM 7.43 Cytotoxicity against human PC3 cells in hypoxic condition after 4 hrs by sulforh... 19877646
NCI-H460 IC50 = 110.0 nM 6.96 Cytotoxicity against human H460 cells in hypoxic condition after 4 hrs by sulfor... 19877646
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Cytotoxicity against human H1299 cells in hypoxic condition after 4 hrs by sulfo... 19877646
A-375 IC50 = 150.0 nM 6.82 Cytotoxicity against human A375 cells in hypoxic condition after 4 hrs by sulfor... 19877646
C-33-A IC50 = 500.0 nM 6.3 Cytotoxicity against human C33A cells in oxic condition after 4 hrs by sulforhod... 19877646
A549 IC50 = 860.0 nM 6.07 Cytotoxicity against human A549 cells overexpressing human NADPH/cytochrome P450... 19877646
A549 IC50 = 950.0 nM 6.02 Cytotoxicity against human A549 cells in oxic condition after 4 hrs by sulforhod... 19877646
SiHa IC50 = 1700.0 nM 5.77 Cytotoxicity against human SiHa cells in oxic condition after 4 hrs by sulforhod... 19877646
HCT-116 IC50 = 1700.0 nM 5.77 Cytotoxicity against human HCT116 cells in oxic condition after 4 hrs by sulforh... 19877646

Literature References

PubMed DOI Target Context # Activities
19877646 10.1021/jm901202b HT-29 6
19877646 10.1021/jm901202b A549 6
19877646 10.1021/jm901202b SiHa 5
19877646 10.1021/jm901202b A-375 3
19877646 10.1021/jm901202b NCI-H460 3
19877646 10.1021/jm901202b HCT-116 3
19877646 10.1021/jm901202b PC-3 3
19877646 10.1021/jm901202b NON-PROTEIN TARGET 3
19877646 10.1021/jm901202b C-33-A 3
19877646 10.1021/jm901202b SK-OV-3 3
20580559 10.1016/j.bmc.2010.06.001 SK-OV-3 3
20580559 10.1016/j.bmc.2010.06.001 HT-29 3
19877646 10.1021/jm901202b Mus musculus 1
21920763 10.1016/j.bmc.2011.08.045 SK-OV-3 1
21920763 10.1016/j.bmc.2011.08.045 HT-29 1

Data from ChEMBL 36 via Core Engine