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Compound Detail

CHEMBL3900870

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CC1Cc2c(ccc(F)c2F)N1C(=S)Cc1nc(N2CCOCC2)c(F)c(=S)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3900870
Phase Preclinical
Structure Type MOL
InChI Key RUVHXBWKJPVIBF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.71
ALogP
5
HBA
1
HBD
44.4
PSA (Ų)
0.73
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 C19H19F3N4OS2
MW 440.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 9.0 9.0 1.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 1.0 nM 9.0 Sandwich Immunoassay: This test is based on measurement of the expression of AKT... -
RAC-alpha serine/threonine-protein kinase IC50 = 1.0 nM 9.0 Sandwich Immunoassay: This test is based on measurement of the expression of AKT... -

Data from ChEMBL 36 via Core Engine