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Compound Detail

CHEMBL1712981

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O=C1/C(=C/c2ccccn2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1712981
Phase Preclinical
Structure Type MOL
InChI Key YVKXFTNXJDGYPI-WDZFZDKYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.8
MW (Da)
4.38
ALogP
6
HBA
1
HBD
58.1
PSA (Ų)
0.59
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 C15H8ClF3N4OS2
MW 416.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.32

Activity Summary

IC50 1 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.32 4.32 47842.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 47842.0 nM 4.32 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine