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Compound Detail

CHEMBL203673

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N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccccc1

Basic Information

ChEMBL ID CHEMBL203673
Phase Preclinical
Structure Type MOL
InChI Key UMULGPSQNQMYNC-YJJPMGAVSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.60
ALogP
4
HBA
1
HBD
61.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O
MW 331.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.52

Activity Summary

IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
IC50 6.16 6.16 690.0 3

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16403626 10.1016/j.bmcl.2005.12.017 RAC-alpha serine/threonine-protein kinase 1
16413780 10.1016/j.bmcl.2005.12.065 RAC-alpha serine/threonine-protein kinase 1
19497644 10.1016/j.ejmech.2009.04.050 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine