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Compound Detail

CHEMBL3621815

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O=C1c2ccccc2C(=O)c2c1cc(Sc1cccc(Cl)c1)c1nsnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621815
Phase Preclinical
Structure Type MOL
InChI Key BJSSKTDKCUFBLK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
5.27
ALogP
6
HBA
0
HBD
59.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H9ClN2O2S2
MW 408.89
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.76 5.76 1750.0 1
PC-3
CHEMBL390
 IC50 5.25 5.25 5640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 1750.0 nM 5.76 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 26344783
PC-3 IC50 = 5640.0 nM 5.25 Cytotoxicity against human PC3 cells after 48 hrs by SRB assay 26344783

Literature References

PubMed DOI Target Context # Activities
26344783 10.1016/j.ejmech.2015.07.052 NON-PROTEIN TARGET 17
26344783 10.1016/j.ejmech.2015.07.052 PC-3 5
26344783 10.1016/j.ejmech.2015.07.052 DU-145 5
26344783 10.1016/j.ejmech.2015.07.052 NCI-H226 4
26344783 10.1016/j.ejmech.2015.07.052 HCT-15 4
26344783 10.1016/j.ejmech.2015.07.052 HCT-116 4
26344783 10.1016/j.ejmech.2015.07.052 COLO 205 4
26344783 10.1016/j.ejmech.2015.07.052 NCI-H522 4
26344783 10.1016/j.ejmech.2015.07.052 NCI-H460 4
26344783 10.1016/j.ejmech.2015.07.052 NCI-H322M 4
26344783 10.1016/j.ejmech.2015.07.052 NCI-H23 4
26344783 10.1016/j.ejmech.2015.07.052 CCRF-CEM 4
26344783 10.1016/j.ejmech.2015.07.052 HOP-92 4
26344783 10.1016/j.ejmech.2015.07.052 HOP-62 4
26344783 10.1016/j.ejmech.2015.07.052 A549 4
26344783 10.1016/j.ejmech.2015.07.052 SR 4
26344783 10.1016/j.ejmech.2015.07.052 RPMI-8226 4
26344783 10.1016/j.ejmech.2015.07.052 MOLT-4 4
26344783 10.1016/j.ejmech.2015.07.052 K562 4
26344783 10.1016/j.ejmech.2015.07.052 HL-60(TB) 4

Data from ChEMBL 36 via Core Engine