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Compound Detail

CHEMBL538718

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CN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL538718
Phase Preclinical
Structure Type MOL
InChI Key VAPUWJSPUKOQCG-MCJVGQIASA-N
Parent Compound CHEMBL1189402
Active Moiety CHEMBL1189402

Known Names

Ro-32-0557
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
1
Known Names

Molecular Properties

450.5
MW (Da)
3.43
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27ClN4O2
MW 487.00
Aromatic Rings 4
Heavy Atoms 34

Activity Summary

IC50 12 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL2855
 IC50 8.54 8.54 2.9 1
Protein kinase C (PKC)
CHEMBL2093867
 IC50 8.3 8.2 5.0 2
Protein kinase C beta type
CHEMBL3020
 IC50 8.28 8.225 5.3 2
Protein kinase C gamma type
CHEMBL3604
 IC50 8.27 8.27 5.4 1
Protein kinase C (PKC)
CHEMBL2094266
 IC50 8.17 8.17 6.8 1
Protein kinase C epsilon type
CHEMBL3424
 IC50 7.32 7.32 48.0 1
Phosphorylase kinase
CHEMBL2111324
 IC50 5.77 5.595 1688.0 2
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 5.55 5.405 2800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type IC50 = 2.85 nM 8.54 Inhibition of Protein kinase C alpha -
Protein kinase C (PKC) IC50 = 5.0 nM 8.3 Inhibition of protein kinase C (PKC) -
Protein kinase C beta type IC50 = 5.3 nM 8.28 Inhibition of Protein kinase C beta 1 -
Protein kinase C gamma type IC50 = 5.4 nM 8.27 Inhibition of Protein kinase C gamma (PKC) -
Protein kinase C (PKC) IC50 = 6.8 nM 8.17 Inhibition of protein kinase C from rat brain (PKC) -
Protein kinase C beta type IC50 = 6.8 nM 8.17 Inhibition of Protein kinase C beta -
Protein kinase C (PKC) IC50 = 8.0 nM 8.1 Inhibition of protein kinase C (PKC) -
Protein kinase C epsilon type IC50 = 48.0 nM 7.32 Inhibition of Protein kinase C epsilon -
Phosphorylase kinase IC50 = 1688.0 nM 5.77 Inhibition of phosphorylase kinase (PhK) -
cAMP-dependent protein kinase (PKA) IC50 = 2800.0 nM 5.55 Inhibition of cyclic AMP dependent protein kinase A (PKA) -
Phosphorylase kinase IC50 = 3800.0 nM 5.42 Inhibition of phosphorylase kinase (PhK) -
cAMP-dependent protein kinase (PKA) IC50 = 5500.0 nM 5.26 Inhibition of cyclic AMP dependent protein kinase A (PKA) -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80349-8 Protein kinase C (PKC) 3
- 10.1016/S0960-894X(01)80349-8 cAMP-dependent protein kinase (PKA) 2
- 10.1016/S0960-894X(01)80349-8 Phosphorylase kinase 2
- 10.1016/S0960-894X(01)80349-8 Protein kinase C beta type 2
- 10.1016/S0960-894X(01)80349-8 Protein kinase C alpha type 1
- 10.1016/S0960-894X(01)80349-8 Protein kinase C gamma type 1
- 10.1016/S0960-894X(01)80349-8 Protein kinase C epsilon type 1

Data from ChEMBL 36 via Core Engine