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Compound Detail

CHEMBL1258348

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CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cccc(O)c4)O[C@@]1(C3)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258348
Phase Preclinical
Structure Type MOL
InChI Key WQEXBJWFPAMSGJ-HLGBLHBBSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
3.80
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38O8
MW 490.59
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 1.85

Activity Summary

Ki 17 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C theta type
CHEMBL3920
 Ki 8.4 8.4 4.0 2
Protein kinase C eta type
CHEMBL3616
 Ki 8.36 8.36 4.4 2
Protein kinase C delta type
CHEMBL2996
 Ki 8.13 7.618 7.4 5
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.6 7.6 25.0 2
Protein kinase C gamma type
CHEMBL2938
 Ki 7.41 7.41 39.0 2
Protein kinase C alpha type
CHEMBL299
 Ki 7.2 7.2 63.0 2
Protein kinase C beta type
CHEMBL3045
 Ki 7.05 7.05 89.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C theta type Ki = 4.0 nM 8.4 Inhibition of [3H]PDBu binding to PKCtheta C1B domain 22625994
Protein kinase C theta type Ki = 4.0 nM 8.4 Inhibition of [3H]PDBu binding to PKCtheta C1B peptide 20817520
Protein kinase C eta type Ki = 4.4 nM 8.36 Inhibition of [3H]PDBu binding to PKCeta C1B peptide 20817520
Protein kinase C eta type Ki = 4.4 nM 8.36 Inhibition of [3H]PDBu binding to PKCeta C1B domain 22625994
Protein kinase C delta type Ki = 7.4 nM 8.13 Inhibition of [3H]PDBu binding to PKC delta C1B peptide 20817520
Protein kinase C delta type Ki = 7.4 nM 8.13 Inhibition of [3H]PDBu binding to PKCdelta C1B domain 22625994
Protein kinase C delta type Ki = 7.4 nM 8.13 Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin) 23582444
Protein kinase C epsilon type Ki = 25.0 nM 7.6 Inhibition of [3H]PDBu binding to PKCepsilon C1B domain 22625994
Protein kinase C epsilon type Ki = 25.0 nM 7.6 Inhibition of [3H]PDBu binding to PKCepsilon C1B peptide 20817520
Protein kinase C gamma type Ki = 39.0 nM 7.41 Inhibition of [3H]PDBu binding to PKC gamma C1A peptide 20817520
Protein kinase C gamma type Ki = 39.0 nM 7.41 Inhibition of [3H]PDBu binding to PKCgamma C1A domain 22625994
Protein kinase C alpha type Ki = 63.0 nM 7.2 Inhibition of [3H]PDBu binding to PKC alpha C1A peptide 20817520
Protein kinase C alpha type Ki = 63.0 nM 7.2 Inhibition of [3H]PDBu binding to PKCalpha C1A domain 22625994
Protein kinase C beta type Ki = 89.0 nM 7.05 Inhibition of [3H]PDBu binding to PKC beta C1A peptide 20817520
Protein kinase C beta type Ki = 89.0 nM 7.05 Inhibition of [3H]PDBu binding to PKCbeta C1A domain 22625994
Protein kinase C delta type Ki = 140.0 nM 6.85 Inhibition of [3H]PDBu binding to PKC delta C1A peptide 20817520
Protein kinase C delta type Ki = 140.0 nM 6.85 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
20817520 10.1016/j.bmcl.2010.08.051 Unchecked 4
20817520 10.1016/j.bmcl.2010.08.051 NON-PROTEIN TARGET 4
20817520 10.1016/j.bmcl.2010.08.051 Raji 4
20817520 10.1016/j.bmcl.2010.08.051 Protein kinase C delta type 2
23582444 10.1016/j.bmc.2013.03.013 Protein kinase C delta type 2
20817520 10.1016/j.bmcl.2010.08.051 OVCAR-3 1
20817520 10.1016/j.bmcl.2010.08.051 HT-29 1
20817520 10.1016/j.bmcl.2010.08.051 HCT-15 1
20817520 10.1016/j.bmcl.2010.08.051 NCI-H23 1
20817520 10.1016/j.bmcl.2010.08.051 NCI-H226 1
20817520 10.1016/j.bmcl.2010.08.051 NCI-H522 1
20817520 10.1016/j.bmcl.2010.08.051 DMS-273 1
20817520 10.1016/j.bmcl.2010.08.051 DMS-114 1
20817520 10.1016/j.bmcl.2010.08.051 OVCAR-5 1
20817520 10.1016/j.bmcl.2010.08.051 OVCAR-8 1
23582444 10.1016/j.bmc.2013.03.013 No relevant target 1
20817520 10.1016/j.bmcl.2010.08.051 ACHN 1
20817520 10.1016/j.bmcl.2010.08.051 MKN-7 1
20817520 10.1016/j.bmcl.2010.08.051 MKN-28 1

Data from ChEMBL 36 via Core Engine