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Compound Detail

CHEMBL211865

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N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12

Basic Information

ChEMBL ID CHEMBL211865
Phase Preclinical
Structure Type MOL
InChI Key STTIHBUEHJFGEV-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.46
ALogP
5
HBA
1
HBD
61.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3OS
MW 411.53
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

Ki 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
Ki 7.2 7.2 63.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase Ki = 63.7 nM 7.2 Inhibition of Akt1 in presence of 10 uM ATP 16678413

Literature References

PubMed DOI Target Context # Activities
16678413 10.1016/j.bmcl.2006.04.046 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine