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Compound Detail

CHEMBL203384

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N[C@H](CNc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12

Basic Information

ChEMBL ID CHEMBL203384
Phase Preclinical
Structure Type MOL
InChI Key VCAXLNIRWGJTJA-UEKDZROGSA-N
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.9
MW (Da)
4.76
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.39
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 C23H22ClN5
MW 403.92
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
IC50 7.72 7.41 19.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 190.0 mL.min-1.kg-1 Mus musculus
Cmax 49.51 nM Mus musculus
F - % Mus musculus
T1/2 0.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16403626 10.1016/j.bmcl.2005.12.017 Mus musculus 5
16403626 10.1016/j.bmcl.2005.12.017 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