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Compound Detail

CHEMBL2381165

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CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccc(I)c(O)c4)O[C@@]1(C3)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381165
Phase Preclinical
Structure Type MOL
InChI Key VBROMDNWBHHGHB-HBCDKKEGSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

616.5
MW (Da)
4.40
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37IO8
MW 616.49
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 1.71

Activity Summary

Ki 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 Ki 8.89 7.99 1.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 1.3 nM 8.89 Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin) 23582444
Protein kinase C delta type Ki = 82.0 nM 7.09 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 DU-145 1
23582444 10.1016/j.bmc.2013.03.013 NCI-H23 1
23582444 10.1016/j.bmc.2013.03.013 DMS-114 1
23582444 10.1016/j.bmc.2013.03.013 KM12 1
23582444 10.1016/j.bmc.2013.03.013 HCT-116 1
23582444 10.1016/j.bmc.2013.03.013 ACHN 1
23582444 10.1016/j.bmc.2013.03.013 OVCAR-3 1
23582444 10.1016/j.bmc.2013.03.013 DMS-273 1
23582444 10.1016/j.bmc.2013.03.013 OVCAR-5 1
23582444 10.1016/j.bmc.2013.03.013 SF-295 1
23582444 10.1016/j.bmc.2013.03.013 A549 1
23582444 10.1016/j.bmc.2013.03.013 PC-3 1
23582444 10.1016/j.bmc.2013.03.013 LOX IMVI 1
23582444 10.1016/j.bmc.2013.03.013 MDA-MB-231 1
23582444 10.1016/j.bmc.2013.03.013 St-4 1

Data from ChEMBL 36 via Core Engine