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Compound Detail

CHEMBL3621822

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Cc1ccc(Sc2cc3c(c4nsnc24)C(=O)c2ccccc2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621822
Phase Preclinical
Structure Type MOL
InChI Key XVFUXPFVTJASIZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
4.93
ALogP
6
HBA
0
HBD
59.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12N2O2S2
MW 388.47
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 4.66 4.66 22000.0 1
HCT-116
CHEMBL394
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 22000.0 nM 4.66 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
HCT-116 IC50 = 26000.0 nM 4.58 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28351590

Literature References

PubMed DOI Target Context # Activities
26344783 10.1016/j.ejmech.2015.07.052 PC-3 1
26344783 10.1016/j.ejmech.2015.07.052 DU-145 1
28351590 10.1016/j.bmcl.2017.03.039 A549 1
28351590 10.1016/j.bmcl.2017.03.039 HCT-116 1
28351590 10.1016/j.bmcl.2017.03.039 ZR-75-30 1

Data from ChEMBL 36 via Core Engine