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Compound Detail

CHEMBL2381163

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CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)c(Br)cc4Br)O[C@@]1(C3)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381163
Phase Preclinical
Structure Type MOL
InChI Key GUKVSTYFEZYGOC-CMAASPMFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

648.4
MW (Da)
5.32
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36Br2O8
MW 648.39
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.77

Activity Summary

Ki 2 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 Ki 8.39 7.71 4.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 4.1 nM 8.39 Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin) 23582444
Protein kinase C delta type Ki = 93.0 nM 7.03 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 SNB-75 1
23582444 10.1016/j.bmc.2013.03.013 SF-539 1
23582444 10.1016/j.bmc.2013.03.013 OVCAR-5 1
23582444 10.1016/j.bmc.2013.03.013 MKN-28 1
23582444 10.1016/j.bmc.2013.03.013 SF-295 1
23582444 10.1016/j.bmc.2013.03.013 NCI-H23 1
23582444 10.1016/j.bmc.2013.03.013 MKN-7 1
23582444 10.1016/j.bmc.2013.03.013 OVCAR-3 1
23582444 10.1016/j.bmc.2013.03.013 NCI-H460 1
23582444 10.1016/j.bmc.2013.03.013 ACHN 1
23582444 10.1016/j.bmc.2013.03.013 A549 1
23582444 10.1016/j.bmc.2013.03.013 KM12 1
23582444 10.1016/j.bmc.2013.03.013 PC-3 1
23582444 10.1016/j.bmc.2013.03.013 MKN-45 1
23582444 10.1016/j.bmc.2013.03.013 MDA-MB-231 1
23582444 10.1016/j.bmc.2013.03.013 LOX IMVI 1

Data from ChEMBL 36 via Core Engine