Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL46094

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46094
Phase Preclinical
Structure Type MOL
InChI Key VYLJAGRINUHTSF-KTOZFIMGSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
2.68
ALogP
6
HBA
3
HBD
104.1
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 C27H32O6
MW 452.55
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 2.84

Activity Summary

Ki 8 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2560
 Ki 9.89 9.02 0.1 7
Protein kinase C alpha type
CHEMBL299
 Ki 9.85 9.85 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 0.13 nM 9.89 Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type) 11356104
Protein kinase C alpha type Ki = 0.14 nM 9.85 Displacement of [3H]PDBU from protein kinase C-alpha -
Protein kinase C delta type Ki = 0.15 nM 9.82 Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (F13G) 11356104
Protein kinase C delta type Ki = 0.72 nM 9.14 Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T12G) 11356104
Protein kinase C delta type Ki = 1.08 nM 8.97 Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (L20G) 11356104
Protein kinase C delta type Ki = 1.41 nM 8.85 Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (Q27V) 11356104
Protein kinase C delta type Ki = 3.14 nM 8.5 Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T8G) 11356104
Protein kinase C delta type Ki = 10.8 nM 7.97 Displacement of [3H]-PDBu from protein kinase C delta C1b domain mutant (P11G) 11356104

Literature References

PubMed DOI Target Context # Activities
11356104 10.1021/jm000488e Protein kinase C delta type 18
- 10.1016/S0960-894X(01)81232-4 Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine