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Compound Detail

CHEMBL2381161

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CC(=O)Nc1ccc(CCCC[C@@H]2C[C@@H]3C[C@@]4(O[C@H](CCC4(C)C)CC(=O)O[C@@H](CO)CC(=O)O3)O2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381161
Phase Preclinical
Structure Type MOL
InChI Key VBVNCTKBGHFPHV-CEMXZPMNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

547.6
MW (Da)
3.75
ALogP
9
HBA
3
HBD
140.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41NO9
MW 547.65
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 1.35

Activity Summary

Ki 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 Ki 7.44 6.99 36.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 36.0 nM 7.44 Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin) 23582444
Protein kinase C delta type Ki = 290.0 nM 6.54 Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin) 23582444

Literature References

PubMed DOI Target Context # Activities
23582444 10.1016/j.bmc.2013.03.013 NON-PROTEIN TARGET 6
23582444 10.1016/j.bmc.2013.03.013 Raji 2
23582444 10.1016/j.bmc.2013.03.013 Human gammaherpesvirus 4 2
23582444 10.1016/j.bmc.2013.03.013 Protein kinase C delta type 2
23582444 10.1016/j.bmc.2013.03.013 NCI-H460 1
23582444 10.1016/j.bmc.2013.03.013 U-251 1
23582444 10.1016/j.bmc.2013.03.013 NCI-H226 1
23582444 10.1016/j.bmc.2013.03.013 ACHN 1
23582444 10.1016/j.bmc.2013.03.013 NCI-H522 1
23582444 10.1016/j.bmc.2013.03.013 OVCAR-3 1
23582444 10.1016/j.bmc.2013.03.013 DMS-114 1
23582444 10.1016/j.bmc.2013.03.013 PC-3 1
23582444 10.1016/j.bmc.2013.03.013 St-4 1
23582444 10.1016/j.bmc.2013.03.013 OVCAR-5 1
23582444 10.1016/j.bmc.2013.03.013 HT-29 1
23582444 10.1016/j.bmc.2013.03.013 MDA-MB-231 1
23582444 10.1016/j.bmc.2013.03.013 A549 1
23582444 10.1016/j.bmc.2013.03.013 SF-295 1
23582444 10.1016/j.bmc.2013.03.013 LOX IMVI 1
23582444 10.1016/j.bmc.2013.03.013 MKN-28 1

Data from ChEMBL 36 via Core Engine