Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2153748

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(c2cc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2153748
Phase Preclinical
Structure Type MOL
InChI Key KMFOKKGKNMQAAN-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.04
ALogP
5
HBA
2
HBD
81.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N5O2
MW 437.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

IC50 9 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 IC50 8.85 8.85 1.4 1
Protein kinase C delta type
CHEMBL2996
 IC50 8.74 8.74 1.8 1
Protein kinase C beta type
CHEMBL3045
 IC50 8.7 8.7 2.0 1
Protein kinase C theta type
CHEMBL3920
 IC50 8.68 8.68 2.1 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 8.37 8.37 4.3 1
Protein kinase C eta type
CHEMBL3616
 IC50 8.21 8.21 6.2 1
Jurkat
CHEMBL397
 IC50 7.64 7.64 23.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.43 7.285 37.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type IC50 = 1.4 nM 8.85 Inhibition of PKCalpha by scintillation proximity assay 21797275
Protein kinase C delta type IC50 = 1.8 nM 8.74 Inhibition of PKCdelta by scintillation proximity assay 21797275
Protein kinase C beta type IC50 = 2.0 nM 8.7 Inhibition of PKCbeta-1 by scintillation proximity assay 21797275
Protein kinase C theta type IC50 = 2.1 nM 8.68 Inhibition of PKCtheta by scintillation proximity assay 21797275
Protein kinase C epsilon type IC50 = 4.3 nM 8.37 Inhibition of PKCepsilon by scintillation proximity assay 21797275
Protein kinase C eta type IC50 = 6.2 nM 8.21 Inhibition of PKCeta by scintillation proximity assay 21797275
Jurkat IC50 = 23.0 nM 7.64 Inhibition of human Jurkat cell activation assessed as TCR/CD28 stimulated inhib... 21797275
NON-PROTEIN TARGET IC50 = 37.0 nM 7.43 Immunosuppressive activity in human lymphocytes assessed as alloantigen-induced ... 21797275
NON-PROTEIN TARGET IC50 = 73.0 nM 7.14 Immunosuppressive activity in mouse lymphocytes assessed as alloantigen-induced ... 21797275

Literature References

PubMed DOI Target Context # Activities
21797275 10.1021/jm200469u NON-PROTEIN TARGET 2
21797275 10.1021/jm200469u Protein kinase C alpha type 1
21797275 10.1021/jm200469u Protein kinase C beta type 1
21797275 10.1021/jm200469u Protein kinase C delta type 1
21797275 10.1021/jm200469u Protein kinase C epsilon type 1
21797275 10.1021/jm200469u Protein kinase C eta type 1
21797275 10.1021/jm200469u Protein kinase C theta type 1
21797275 10.1021/jm200469u Jurkat 1

Data from ChEMBL 36 via Core Engine