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Compound Detail

CHEMBL265998

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CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL265998
Phase Preclinical
Structure Type MOL
InChI Key QZCYXWFWSDBJGL-MKTZDGHVSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.52
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.42
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 C28H40O7
MW 488.62
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.79

Activity Summary

Ki 13 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 9.46 8.645 0.3 2
Protein kinase C delta type
CHEMBL2996
 Ki 9.26 8.205 0.6 2
Protein kinase C epsilon type
CHEMBL3582
 Ki 9.24 8.795 0.6 2
Protein kinase C theta type
CHEMBL3920
 Ki 9.14 9.14 0.7 1
Protein kinase C gamma type
CHEMBL2938
 Ki 8.73 8.505 1.8 2
Protein kinase C beta type
CHEMBL3045
 Ki 8.65 8.605 2.2 2
Protein kinase C alpha type
CHEMBL299
 Ki 8.39 8.125 4.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 0.35 nM 9.46 Displacement of 3[H]PDBu from Protein kinase C eta C1b domain 11266177
Protein kinase C delta type Ki = 0.55 nM 9.26 Displacement of 3[H]PDBu from Protein kinase C delta C1b domain 11266177
Protein kinase C epsilon type Ki = 0.58 nM 9.24 Displacement of 3[H]PDBu from Protein kinase C epsilon C1b domain 11266177
Protein kinase C theta type Ki = 0.73 nM 9.14 Displacement of 3[H]PDBu from Protein kinase C theta C1b domain 11266177
Protein kinase C gamma type Ki = 1.84 nM 8.73 Displacement of 3[H]PDBu from Protein kinase C gamma C1b domain 11266177
Protein kinase C beta type Ki = 2.23 nM 8.65 Displacement of 3[H]PDBu from Protein kinase C beta C1b domain 11266177
Protein kinase C beta type Ki = 2.78 nM 8.56 Displacement of 3[H]PDBu from Protein kinase C beta C1a domain 11266177
Protein kinase C alpha type Ki = 4.05 nM 8.39 Displacement of 3[H]PDBu from Protein kinase C alpha C1a domain 11266177
Protein kinase C epsilon type Ki = 4.49 nM 8.35 Displacement of 3[H]PDBu from Protein kinase C epsilon C1a domain 11266177
Protein kinase C gamma type Ki = 5.23 nM 8.28 Displacement of 3[H]PDBu from Protein kinase C gamma C1a domain 11266177
Protein kinase C alpha type Ki = 13.9 nM 7.86 Displacement of 3[H]PDBu from Protein kinase C alpha C1b domain 11266177
Protein kinase C eta type Ki = 14.9 nM 7.83 Displacement of 3[H]PDBu from Protein kinase C eta C1a domain 11266177
Protein kinase C delta type Ki = 70.2 nM 7.15 Displacement of 3[H]PDBu from Protein kinase C delta C1a domain 11266177

Literature References

PubMed DOI Target Context # Activities
11266177 10.1016/s0960-894x(01)00045-2 HL-60 8
11266177 10.1016/s0960-894x(01)00045-2 Protein kinase C alpha type 2
11266177 10.1016/s0960-894x(01)00045-2 Protein kinase C beta type 2
11266177 10.1016/s0960-894x(01)00045-2 Protein kinase C gamma type 2
11266177 10.1016/s0960-894x(01)00045-2 Protein kinase C delta type 2
11266177 10.1016/s0960-894x(01)00045-2 Protein kinase C epsilon type 2
11266177 10.1016/s0960-894x(01)00045-2 Protein kinase C eta type 2
11266177 10.1016/s0960-894x(01)00045-2 Protein kinase C theta type 1

Data from ChEMBL 36 via Core Engine