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Compound Detail

CHEMBL3898401

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C[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=S)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3898401
Phase Preclinical
Structure Type MOL
InChI Key QAKYIKOVPVVHEH-CYBMUJFWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.50
ALogP
5
HBA
1
HBD
61.5
PSA (Ų)
0.84
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 C19H22N4O2S
MW 370.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.1 8.1 8.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 8.0 nM 8.1 Sandwich Immunoassay: This test is based on measurement of the expression of AKT... -
RAC-alpha serine/threonine-protein kinase IC50 = 8.0 nM 8.1 Sandwich Immunoassay: This test is based on measurement of the expression of AKT... -

Data from ChEMBL 36 via Core Engine