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Compound Detail

CHEMBL102991

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CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102991
Phase Preclinical
Structure Type MOL
InChI Key NFRKACJUZYOBMM-UPVQGACJSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
5.51
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
12
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 0.35

Activity Summary

Ki 12 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 6.72 5.96 189.0 2
Protein kinase C theta type
CHEMBL3920
 Ki 6.45 6.45 358.0 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 6.39 5.83 411.0 2
Protein kinase C delta type
CHEMBL2996
 Ki 6.38 5.45 415.0 2
Protein kinase C beta type
CHEMBL3045
 Ki 5.68 5.505 2070.0 2
Protein kinase C gamma type
CHEMBL2938
 Ki 5.55 5.395 2820.0 2
Protein kinase C alpha type
CHEMBL299
 Ki 5.34 5.34 4580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 189.0 nM 6.72 Displacement of [3H]PDBu from protein kinase C eta-C1B domain 12941324
Protein kinase C theta type Ki = 358.0 nM 6.45 Displacement of [3H]PDBu from protein kinase C Theta-C1B domain 12941324
Protein kinase C epsilon type Ki = 411.0 nM 6.39 Displacement of [3H]-PDBu from protein kinase C epsilon-C1B domain 12941324
Protein kinase C delta type Ki = 415.0 nM 6.38 Displacement of [3H]PDBu from protein kinase C Delta-C1B domain 12941324
Protein kinase C beta type Ki = 2070.0 nM 5.68 Displacement of [3H]PDBu from protein kinase C Beta-C1B domain 12941324
Protein kinase C gamma type Ki = 2820.0 nM 5.55 Displacement of [3H]-PDBu from protein kinase C gamma-C1B domain 12941324
Protein kinase C alpha type Ki = 4580.0 nM 5.34 Displacement of [3H]PDBu from protein kinase C Alpha-C1A domain 12941324
Protein kinase C beta type Ki = 4690.0 nM 5.33 Displacement of [3H]PDBu from protein kinase C Beta-C1A domain 12941324
Protein kinase C epsilon type Ki = 5360.0 nM 5.27 Displacement of [3H]-PDBu from protein kinase C epsilon-C1A domain 12941324
Protein kinase C gamma type Ki = 5750.0 nM 5.24 Displacement of [3H]PDBu from protein kinase C gamma-C1A domain 12941324
Protein kinase C eta type Ki = 6330.0 nM 5.2 Displacement of [3H]PDBu from protein kinase C eta-C1A domain 12941324
Protein kinase C delta type Ki = 30300.0 nM 4.52 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