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Compound Detail

CHEMBL1241831

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CC(=O)Oc1ccccc1C(=O)Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241831
Phase Preclinical
Structure Type MOL
InChI Key VDQXNBDUQMASBI-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

464.9
MW (Da)
6.35
ALogP
7
HBA
1
HBD
77.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17ClN2O4S
MW 464.93
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.36

Activity Summary

IC50 10 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.24 5.165 5700.0 2
A549
CHEMBL392
 IC50 5.23 5.23 5900.0 1
NCI-H226
CHEMBL614740
 IC50 5.17 5.17 6700.0 1
MDA-MB-231
CHEMBL400
 IC50 5.08 5.08 8400.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.06 5.06 8700.0 1
NCI-H460
CHEMBL396
 IC50 5.04 5.04 9100.0 1
MEF
CHEMBL614342
 IC50 5.03 5.03 9400.0 1
HeLa
CHEMBL399
 IC50 4.95 4.95 11200.0 1
ADMET
CHEMBL612558
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5700.0 nM 5.24 Cytotoxicity against human H441 cells after 72 hrs by SRB assay 20598402
A549 IC50 = 5900.0 nM 5.23 Cytotoxicity against human A549 cells after 72 hrs by SRB assay 20598402
NCI-H226 IC50 = 6700.0 nM 5.17 Cytotoxicity against human NCI-H226 cells after 72 hrs by SRB assay 20598402
NON-PROTEIN TARGET IC50 = 8100.0 nM 5.09 Cytotoxicity against human U87MG cells after 72 hrs by SRB assay 20598402
MDA-MB-231 IC50 = 8400.0 nM 5.08 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay 20598402
MIA PaCa-2 IC50 = 8700.0 nM 5.06 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by SRB assay 20598402
NCI-H460 IC50 = 9100.0 nM 5.04 Cytotoxicity against human H460 cells after 72 hrs by SRB assay 20598402
MEF IC50 = 9400.0 nM 5.03 Cytotoxicity against MEF after 72 hrs by SRB assay 20598402
HeLa IC50 = 11200.0 nM 4.95 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 20598402
ADMET IC50 = 11300.0 nM 4.95 Cytotoxicity against human MCF10A cells after 72 hrs by SRB assay 20598402

Literature References

PubMed DOI Target Context # Activities
20598402 10.1016/j.ejmech.2010.06.005 Serum 4
20598402 10.1016/j.ejmech.2010.06.005 NON-PROTEIN TARGET 2
20598402 10.1016/j.ejmech.2010.06.005 Sphingosine kinase 1 2
20598402 10.1016/j.ejmech.2010.06.005 HeLa 1
20598402 10.1016/j.ejmech.2010.06.005 NCI-H460 1
20598402 10.1016/j.ejmech.2010.06.005 NCI-H226 1
20598402 10.1016/j.ejmech.2010.06.005 A549 1
20598402 10.1016/j.ejmech.2010.06.005 MDA-MB-231 1
20598402 10.1016/j.ejmech.2010.06.005 MIA PaCa-2 1
20598402 10.1016/j.ejmech.2010.06.005 ADMET 1
20598402 10.1016/j.ejmech.2010.06.005 MEF 1
20598402 10.1016/j.ejmech.2010.06.005 No relevant target 1

Data from ChEMBL 36 via Core Engine