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Compound Detail

CHEMBL2381160

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CC(=O)Nc1ccc(O)cc1CCCC[C@@H]1C[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381160
Phase Preclinical
Structure Type MOL
InChI Key CEKRSAHOOABOIH-SRNYKQFGSA-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 1.45

Activity Summary

Ki 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 Ki 6.16 5.61 690.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 690.0 nM 6.16 Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin) 23582444
Protein kinase C delta type Ki = 8700.0 nM 5.06 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 Protein kinase C delta type 2
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 OVCAR-4 1
23582444 10.1016/j.bmc.2013.03.013 HT-29 1
23582444 10.1016/j.bmc.2013.03.013 HCT-15 1
23582444 10.1016/j.bmc.2013.03.013 NCI-H23 1
23582444 10.1016/j.bmc.2013.03.013 NCI-H522 1
23582444 10.1016/j.bmc.2013.03.013 NCI-H460 1
23582444 10.1016/j.bmc.2013.03.013 A549 1
23582444 10.1016/j.bmc.2013.03.013 OVCAR-3 1
23582444 10.1016/j.bmc.2013.03.013 PC-3 1
23582444 10.1016/j.bmc.2013.03.013 OVCAR-5 1
23582444 10.1016/j.bmc.2013.03.013 OVCAR-8 1
23582444 10.1016/j.bmc.2013.03.013 SK-OV-3 1
23582444 10.1016/j.bmc.2013.03.013 ACHN 1
23582444 10.1016/j.bmc.2013.03.013 St-4 1
23582444 10.1016/j.bmc.2013.03.013 MKN-7 1
23582444 10.1016/j.bmc.2013.03.013 MKN-45 1

Data from ChEMBL 36 via Core Engine