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Compound Detail

CHEMBL1258117

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CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258117
Phase Preclinical
Structure Type MOL
InChI Key MCIAOHYVDXDCLF-HLGBLHBBSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
4.09
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.49
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 C27H38O7
MW 474.59
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 1.73

Activity Summary

Ki 10 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C theta type
CHEMBL3920
 Ki 8.09 8.09 8.1 1
Protein kinase C delta type
CHEMBL2996
 Ki 8.01 7.6367 9.8 3
Protein kinase C eta type
CHEMBL3616
 Ki 7.92 7.92 12.0 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.43 7.43 37.0 1
Protein kinase C gamma type
CHEMBL2938
 Ki 7.1 7.1 80.0 1
Protein kinase C alpha type
CHEMBL299
 Ki 6.92 6.92 120.0 2
Protein kinase C beta type
CHEMBL3045
 Ki 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C theta type Ki = 8.1 nM 8.09 Inhibition of [3H]PDBu binding to PKCtheta C1B peptide 20817520
Protein kinase C delta type Ki = 9.8 nM 8.01 Inhibition of [3H]PDBu binding to PKC delta C1B peptide 20817520
Protein kinase C delta type Ki = 9.8 nM 8.01 Inhibition of [3H]-PDBu binding to PKCdelta C1B domain (unknown origin) by compe... 36113282
Protein kinase C eta type Ki = 12.0 nM 7.92 Inhibition of [3H]PDBu binding to PKCeta C1B peptide 20817520
Protein kinase C epsilon type Ki = 37.0 nM 7.43 Inhibition of [3H]PDBu binding to PKCepsilon C1B peptide 20817520
Protein kinase C gamma type Ki = 80.0 nM 7.1 Inhibition of [3H]PDBu binding to PKC gamma C1A peptide 20817520
Protein kinase C alpha type Ki = 120.0 nM 6.92 Inhibition of [3H]PDBu binding to PKC alpha C1A peptide 20817520
Protein kinase C alpha type Ki = 120.0 nM 6.92 Inhibition of [3H]-PDBu binding to PKCalpha C1A domain (unknown origin) by compe... 36113282
Protein kinase C delta type Ki = 130.0 nM 6.89 Inhibition of [3H]PDBu binding to PKC delta C1A peptide 20817520
Protein kinase C beta type Ki = 140.0 nM 6.85 Inhibition of [3H]PDBu binding to PKC beta C1A peptide 20817520

Literature References

PubMed DOI Target Context # Activities
20817520 10.1016/j.bmcl.2010.08.051 Raji 4
20817520 10.1016/j.bmcl.2010.08.051 NON-PROTEIN TARGET 4
20817520 10.1016/j.bmcl.2010.08.051 Unchecked 4
20817520 10.1016/j.bmcl.2010.08.051 Protein kinase C delta type 2
20817520 10.1016/j.bmcl.2010.08.051 OVCAR-4 1
20817520 10.1016/j.bmcl.2010.08.051 HCT-15 1
20817520 10.1016/j.bmcl.2010.08.051 HCT-116 1
36113282 10.1016/j.bmc.2022.116988 Unchecked 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-3 1
20817520 10.1016/j.bmcl.2010.08.051 OVCAR-5 1
20817520 10.1016/j.bmcl.2010.08.051 OVCAR-8 1
20817520 10.1016/j.bmcl.2010.08.051 SK-OV-3 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
20817520 10.1016/j.bmcl.2010.08.051 MKN-74 1

Data from ChEMBL 36 via Core Engine