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Compound Detail

CHEMBL102858

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CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102858
Phase Preclinical
Structure Type MOL
InChI Key MVQGUYKZTHVOEH-UPVQGACJSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
5.29
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H41NO3
MW 403.61
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.91

Activity Summary

Ki 13 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 7.43 6.615 37.0 2
Protein kinase C theta type
CHEMBL3920
 Ki 7.21 7.21 62.0 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.08 6.2 83.0 2
Protein kinase C delta type
CHEMBL2996
 Ki 6.83 6.02 149.0 2
Protein kinase C alpha type
CHEMBL299
 Ki 6.38 5.885 412.0 2
Protein kinase C beta type
CHEMBL3045
 Ki 6.21 6.075 610.0 2
Protein kinase C gamma type
CHEMBL2938
 Ki 6.17 5.9 675.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 37.0 nM 7.43 Displacement of [3H]PDBu from protein kinase C eta-C1B domain 12941324
Protein kinase C theta type Ki = 62.0 nM 7.21 Displacement of [3H]PDBu from protein kinase C Theta-C1B domain 12941324
Protein kinase C epsilon type Ki = 83.0 nM 7.08 Displacement of [3H]-PDBu from protein kinase C epsilon-C1B domain 12941324
Protein kinase C delta type Ki = 149.0 nM 6.83 Displacement of [3H]PDBu from protein kinase C Delta-C1B domain 12941324
Protein kinase C alpha type Ki = 412.0 nM 6.38 Displacement of [3H]PDBu from protein kinase C Alpha-C1A domain 12941324
Protein kinase C beta type Ki = 610.0 nM 6.21 Displacement of [3H]PDBu from protein kinase C Beta-C1B domain 12941324
Protein kinase C gamma type Ki = 675.0 nM 6.17 Displacement of [3H]-PDBu from protein kinase C gamma-C1B domain 12941324
Protein kinase C beta type Ki = 1140.0 nM 5.94 Displacement of [3H]PDBu from protein kinase C Beta-C1A domain 12941324
Protein kinase C eta type Ki = 1590.0 nM 5.8 Displacement of [3H]PDBu from protein kinase C eta-C1A domain 12941324
Protein kinase C gamma type Ki = 2360.0 nM 5.63 Displacement of [3H]PDBu from protein kinase C gamma-C1A domain 12941324
Protein kinase C alpha type Ki = 4050.0 nM 5.39 Displacement of [3H]PDBu from protein kinase C Alpha-C1B domain 12941324
Protein kinase C epsilon type Ki = 4830.0 nM 5.32 Displacement of [3H]-PDBu from protein kinase C epsilon-C1A domain 12941324
Protein kinase C delta type Ki = 6150.0 nM 5.21 Displacement of [3H]PDBu from protein kinase C Delta-C1A domain 12941324

Literature References

PubMed DOI Target Context # Activities
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C alpha type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C beta type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C gamma type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C delta type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C epsilon type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C eta type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C theta type 2

Data from ChEMBL 36 via Core Engine