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Compound Detail

CHEMBL2236800

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O=C1NC(=O)C(c2c3n(c4ccccc24)CC[C@@H](CO)C3)=C1Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2236800
Phase Preclinical
Structure Type MOL
InChI Key XKPHPTHLQNGXJQ-CQSZACIVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
2.68
ALogP
5
HBA
3
HBD
83.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O3
MW 387.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.12

Activity Summary

IC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 7.77 7.765 17.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 17.0 nM 7.77 Inhibition of PKCbeta2 (unknown origin) -
Protein kinase C beta type IC50 = 17.38 nM 7.76 Inhibition of PKCbeta2 (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9439-6 Protein kinase C beta type 2

Data from ChEMBL 36 via Core Engine