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Compound Detail

CHEMBL5288870

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CC(C)CNc1ccnc(NC(=O)c2csc(-c3ccccc3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5288870
Phase Preclinical
Structure Type MOL
InChI Key WZXXDPKTYAQIAG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.92
ALogP
6
HBA
2
HBD
79.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N5OS
MW 353.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.79

Activity Summary

IC50 3 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.23 4.23 59100.0 1
SK-OV-3
CHEMBL614925
 IC50 4.08 4.08 83450.0 1
U-251
CHEMBL615022
 IC50 4.04 4.04 92130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 59100.0 nM 4.23 Antiproliferative activity against human U87 cells assessed as inhibition of cel... 36332551
SK-OV-3 IC50 = 83450.0 nM 4.08 Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... 36332551
U-251 IC50 = 92130.0 nM 4.04 Cytotoxicity against human U251 cells assessed as inhibition of cell growth meas... 36332551

Literature References

PubMed DOI Target Context # Activities
36332551 10.1016/j.ejmech.2022.114874 Unchecked 2
36332551 10.1016/j.ejmech.2022.114874 U-251 1
36332551 10.1016/j.ejmech.2022.114874 MDA-MB-231 1
36332551 10.1016/j.ejmech.2022.114874 JIMT-1 1
36332551 10.1016/j.ejmech.2022.114874 SK-OV-3 1

Data from ChEMBL 36 via Core Engine