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Compound Detail

CHEMBL4067136

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CCCCCCCNc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067136
Phase Preclinical
Structure Type MOL
InChI Key PKUZILPDIBAKTQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.85
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2S
MW 379.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.34

Activity Summary

IC50 3 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 4.92 4.92 12000.0 1
HCT-116
CHEMBL394
 IC50 4.47 4.47 34000.0 1
A549
CHEMBL392
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 12000.0 nM 4.92 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
HCT-116 IC50 = 34000.0 nM 4.47 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28351590
A549 IC50 = 44000.0 nM 4.36 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 28351590

Literature References

PubMed DOI Target Context # Activities
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