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Compound Detail

CHEMBL5612840

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COc1ccc(N(C)c2nc(N3CCC3)nc3ccsc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612840
Phase Preclinical
Structure Type MOL
InChI Key LRPPNUACEFHWKD-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.68
ALogP
6
HBA
0
HBD
41.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4OS
MW 326.43
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.81

Activity Summary

IC50 4 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.23 7.23 58.7 1
HCC827
CHEMBL4296422
 IC50 6.64 6.64 228.3 1
A2780
CHEMBL614004
 IC50 6.51 6.51 307.5 1
A549
CHEMBL392
 IC50 6.16 6.16 698.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 58.72 nM 7.23 Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by C... 38972078
HCC827 IC50 = 228.33 nM 6.64 Antiproliferative activity against human HCC827 cells incubated for 48 hrs by CC... 38972078
A2780 IC50 = 307.47 nM 6.51 Antiproliferative activity against human A2780 cells incubated for 48 hrs by CCK... 38972078
A549 IC50 = 698.73 nM 6.16 Antiproliferative activity against human A549 cells incubated for 48 hrs by CCK8... 38972078

Literature References

PubMed DOI Target Context # Activities
38972078 10.1016/j.ejmech.2024.116649 A549 1
38972078 10.1016/j.ejmech.2024.116649 A2780 1
38972078 10.1016/j.ejmech.2024.116649 SK-OV-3 1
38972078 10.1016/j.ejmech.2024.116649 HCC827 1

Data from ChEMBL 36 via Core Engine