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Compound Detail

CHEMBL3971967

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

Basic Information

ChEMBL ID CHEMBL3971967
Phase Preclinical
Structure Type MOL
InChI Key HCJMLXHVBILVJU-ZDUSSCGKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.6
MW (Da)
3.30
ALogP
5
HBA
1
HBD
44.4
PSA (Ų)
0.82
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 C19H22N4OS2
MW 386.55
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.58

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.4 8.4 4.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 4.0 nM 8.4 Sandwich Immunoassay: This test is based on measurement of the expression of AKT... -
RAC-alpha serine/threonine-protein kinase IC50 = 4.0 nM 8.4 Sandwich Immunoassay: This test is based on measurement of the expression of AKT... -

Data from ChEMBL 36 via Core Engine