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Compound Detail

CHEMBL5282059

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O=C1Nc2ccc(Cl)cc2/C1=N/N=C/c1nc(-c2ccccc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5282059
Phase Preclinical
Structure Type MOL
InChI Key KMIVYYXACSZEDB-AWQFTUOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

366.8
MW (Da)
4.24
ALogP
5
HBA
1
HBD
66.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11ClN4OS
MW 366.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.52

Activity Summary

IC50 6 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-1
CHEMBL614393
 IC50 5.71 5.71 1950.0 1
HT-29
CHEMBL384
 IC50 5.14 5.14 7250.0 1
IEC-6
CHEMBL4296440
 IC50 5.05 5.05 8980.0 1
A549
CHEMBL392
 IC50 4.99 4.99 10140.0 1
H69AR
CHEMBL5209893
 IC50 4.8 4.79 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-1 IC50 = 1950.0 nM 5.71 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 32531682
HT-29 IC50 = 7250.0 nM 5.14 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 32531682
IEC-6 IC50 = 8980.0 nM 5.05 Antiproliferative activity against rat IEC-6 cells assessed as reduction in cell... 32531682
A549 IC50 = 10140.0 nM 4.99 Antiproliferative activity against drug-sensitive human A549 cells assessed as r... 32531682
H69AR IC50 = 16000.0 nM 4.8 Antiproliferative activity against multi-drug resistant human NCI-H69AR assessed... 32531682
H69AR IC50 = 16600.0 nM 4.78 Antiproliferative activity against multidrug resistant human NCI-H69AR assessed ... 32531682

Literature References

PubMed DOI Target Context # Activities
32531682 10.1016/j.ejmech.2020.112359 H69AR 2
32531682 10.1016/j.ejmech.2020.112359 Unchecked 1
32531682 10.1016/j.ejmech.2020.112359 IEC-6 1
32531682 10.1016/j.ejmech.2020.112359 ZR-75-1 1
32531682 10.1016/j.ejmech.2020.112359 HT-29 1
32531682 10.1016/j.ejmech.2020.112359 A549 1

Data from ChEMBL 36 via Core Engine