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Compound Detail

CHEMBL3731253

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O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc2c(c1)CCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3731253
Phase Preclinical
Structure Type MOL
InChI Key BLTWRBXFEIHSMD-YBEGLDIGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
4.53
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13F3N2O2S
MW 390.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 100.0 nM 7.0 Inhibition of GST/His6-tagged human YAK3 (124 to 526 residues) expressed in bacu... -

Data from ChEMBL 36 via Core Engine