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Compound Detail

CHEMBL568580

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CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568580
Phase Preclinical
Structure Type MOL
InChI Key IDSZLHFEKAUIOL-UHFFFAOYSA-N
9
Targets
16
Activities
1
Assay Types
7
PK Parameters
16
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.64
ALogP
4
HBA
2
HBD
68.4
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 C27H24N4O2
MW 436.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.31

Activity Summary

IC50 16 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 IC50 9.05 9.05 0.9 2
Protein kinase C beta type
CHEMBL3045
 IC50 8.74 8.74 1.8 2
Protein kinase C theta type
CHEMBL3920
 IC50 8.32 8.32 4.8 2
Protein kinase C delta type
CHEMBL2996
 IC50 8.14 8.14 7.3 2
Protein kinase C epsilon type
CHEMBL3582
 IC50 7.72 7.72 19.0 2
Protein kinase C eta type
CHEMBL3616
 IC50 7.6 7.6 25.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.6 7.255 25.0 2
Jurkat
CHEMBL397
 IC50 7.3 7.3 50.0 1
Unchecked
CHEMBL612545
 IC50 7.3 7.3 50.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4320.0 ng.hr.mL-1 Rattus norvegicus
AUC 1992.0 ng.hr.mL-1 Rattus norvegicus
CL 19.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 554.38 nM Rattus norvegicus
F 12.0 % Rattus norvegicus
T1/2 4.5 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type IC50 = 0.9 nM 9.05 Inhibition of PKCalpha by SPA 19827831
Protein kinase C alpha type IC50 = 0.9 nM 9.05 Inhibition of PKCalpha by scintillation proximity assay 21797275
Protein kinase C beta type IC50 = 1.8 nM 8.74 Inhibition of PKCbeta1 by SPA 19827831
Protein kinase C beta type IC50 = 1.8 nM 8.74 Inhibition of PKCbeta-1 by scintillation proximity assay 21797275
Protein kinase C theta type IC50 = 4.8 nM 8.32 Inhibition of PKCtheta by SPA 19827831
Protein kinase C theta type IC50 = 4.8 nM 8.32 Inhibition of PKCtheta by scintillation proximity assay 21797275
Protein kinase C delta type IC50 = 7.3 nM 8.14 Inhibition of PKCdelta by SPA 19827831
Protein kinase C delta type IC50 = 7.3 nM 8.14 Inhibition of PKCdelta by scintillation proximity assay 21797275
Protein kinase C epsilon type IC50 = 19.0 nM 7.72 Inhibition of PKCepsilon by SPA 19827831
Protein kinase C epsilon type IC50 = 19.0 nM 7.72 Inhibition of PKCepsilon by scintillation proximity assay 21797275
Protein kinase C eta type IC50 = 25.0 nM 7.6 Inhibition of PKCeta by SPA 19827831
Protein kinase C eta type IC50 = 25.0 nM 7.6 Inhibition of PKCeta by scintillation proximity assay 21797275
NON-PROTEIN TARGET IC50 = 25.0 nM 7.6 Immunosuppressive activity in human lymphocytes assessed as alloantigen-induced ... 21797275
Unchecked IC50 = 50.0 nM 7.3 Inhibition of TCR/CD28-mediated human T cell activation in Jurkat cells expressi... 19827831
Jurkat IC50 = 50.0 nM 7.3 Inhibition of human Jurkat cell activation assessed as TCR/CD28 stimulated inhib... 21797275
NON-PROTEIN TARGET IC50 = 123.0 nM 6.91 Immunosuppressive activity in mouse lymphocytes assessed as alloantigen-induced ... 21797275

Literature References

PubMed DOI Target Context # Activities
19827831 10.1021/jm901108b Rattus norvegicus 8
21797275 10.1021/jm200469u NON-PROTEIN TARGET 2
19827831 10.1021/jm901108b Protein kinase C alpha type 1
19827831 10.1021/jm901108b Protein kinase C beta type 1
19827831 10.1021/jm901108b Protein kinase C theta type 1
19827831 10.1021/jm901108b Protein kinase C delta type 1
19827831 10.1021/jm901108b Protein kinase C epsilon type 1
19827831 10.1021/jm901108b Protein kinase C eta type 1
19827831 10.1021/jm901108b Unchecked 1
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