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Compound Detail

CHEMBL1828750

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CNC(=S)N/N=C(\c1ccc(F)cc1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1828750
Phase Preclinical
Structure Type MOL
InChI Key UKGRVSXMYUIVSN-QGOAFFKASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
2.07
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13FN4S
MW 288.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.91

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 7.66 7.66 22.0 1
MRC5
CHEMBL614181
 IC50 5.61 5.61 2468.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 22.0 nM 7.66 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTS assay 21846118
MRC5 IC50 = 2468.0 nM 5.61 Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay 21846118

Literature References

PubMed DOI Target Context # Activities
21846118 10.1021/jm200924c SK-N-MC 4
21846118 10.1021/jm200924c ADMET 1
21846118 10.1021/jm200924c MRC5 1

Data from ChEMBL 36 via Core Engine