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Compound Detail

CHEMBL401369

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CCCCCCn1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401369
Phase Preclinical
Structure Type MOL
InChI Key MVPSDKPPZLPMBB-CVDCTZTESA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

399.6
MW (Da)
4.11
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.69
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 C24H37N3O2
MW 399.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.55

Activity Summary

Ki 11 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C theta type
CHEMBL3920
 Ki 7.92 7.92 12.0 1
Protein kinase C delta type
CHEMBL2996
 Ki 7.82 7.82 15.0 1
Protein kinase C eta type
CHEMBL3616
 Ki 7.6 7.6 25.0 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.54 7.54 29.0 1
Unchecked
CHEMBL612545
 Ki 6.92 5.885 120.0 2
Protein kinase C gamma type
CHEMBL2938
 Ki 6.38 5.67 420.0 2
Protein kinase C beta type
CHEMBL3045
 Ki 6.36 5.7 440.0 2
Protein kinase C alpha type
CHEMBL299
 Ki 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C theta type Ki = 12.0 nM 7.92 Displacement of [3H]PDBu from PKCtheta C1B domain 18072722
Protein kinase C delta type Ki = 15.0 nM 7.82 Displacement of [3H]PDBu from PKCdelta C1B domain 18072722
Protein kinase C eta type Ki = 25.0 nM 7.6 Displacement of [3H]PDBu from PKCeta C1B domain 18072722
Protein kinase C epsilon type Ki = 29.0 nM 7.54 Displacement of [3H]PDBu from PKCepsilon C1B domain 18072722
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]PDBu from PKCdelta C1B P11dfP mutant 18072722
Protein kinase C gamma type Ki = 420.0 nM 6.38 Displacement of [3H]PDBu from PKCgamma C1B domain 18072722
Protein kinase C beta type Ki = 440.0 nM 6.36 Displacement of [3H]PDBu from PKCbeta C1B domain 18072722
Protein kinase C alpha type Ki = 6700.0 nM 5.17 Displacement of [3H]PDBu from PKCalpha C1A domain 18072722
Protein kinase C beta type Ki = 9200.0 nM 5.04 Displacement of [3H]PDBu from PKCbeta C1A domain 18072722
Protein kinase C gamma type Ki = 11000.0 nM 4.96 Displacement of [3H]PDBu from PKCgamma C1A domain 18072722
Unchecked Ki = 14000.0 nM 4.85 Displacement of [3H]PDBu from PKCgamma C1A P11dfP mutant 18072722

Literature References

PubMed DOI Target Context # Activities
18072722 10.1021/jm0706719 Protein kinase C alpha type 6
18072722 10.1021/jm0706719 Protein kinase C beta type 6
18072722 10.1021/jm0706719 Protein kinase C gamma type 6
18072722 10.1021/jm0706719 Protein kinase C delta type 5
18072722 10.1021/jm0706719 Protein kinase C epsilon type 5
18072722 10.1021/jm0706719 Protein kinase C eta type 5
18072722 10.1021/jm0706719 Unchecked 4
18072722 10.1021/jm0706719 Protein kinase C theta type 1

Data from ChEMBL 36 via Core Engine