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Compound Detail

CHEMBL28205

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CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28205
Phase Preclinical
Structure Type MOL
InChI Key VEMLCWMDXJGJLI-UPVQGACJSA-N
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
4.86
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H42N2O2
MW 402.62
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.05

Activity Summary

Ki 19 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 8.19 6.895 6.4 2
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.88 6.5633 13.1 3
Protein kinase C theta type
CHEMBL3920
 Ki 7.88 7.88 13.2 1
Protein kinase C delta type
CHEMBL2996
 Ki 7.84 6.842 14.6 5
Protein kinase C alpha type
CHEMBL299
 Ki 7.33 6.3833 46.6 3
Protein kinase C beta type
CHEMBL3045
 Ki 7.24 6.795 58.2 2
Protein kinase C gamma type
CHEMBL2938
 Ki 6.85 6.4833 140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 6.4 nM 8.19 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C et... 11266178
Protein kinase C epsilon type Ki = 13.1 nM 7.88 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C ep... 11266178
Protein kinase C theta type Ki = 13.2 nM 7.88 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C th... 11266178
Protein kinase C delta type Ki = 14.6 nM 7.84 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C de... 11266178
Protein kinase C delta type Ki = 32.0 nM 7.5 Displacement of [3H]PDBu from recombinant Protein kinase C delta 9554881
Protein kinase C alpha type Ki = 46.6 nM 7.33 Displacement of [3H]- PDBu from recombinant PKC alpha expressed in baculovirus 9135029
Protein kinase C beta type Ki = 58.2 nM 7.24 Displacement of [3H]- PDBu from recombinant PKC beta expressed in baculovirus 9135029
Protein kinase C gamma type Ki = 140.0 nM 6.85 Displacement of [3H]- PDBu from recombinant PKC gamma expressed in baculovirus 9135029
Protein kinase C gamma type Ki = 150.6 nM 6.82 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C ga... 11266178
Protein kinase C delta type Ki = 185.0 nM 6.73 Displacement of [3H]- PDBu from recombinant PKC delta expressed in baculovirus 9135029
Protein kinase C epsilon type Ki = 187.0 nM 6.73 Displacement of [3H]- PDBu from recombinant PKC epsilon expressed in baculovirus 9135029
Protein kinase C delta type Ki = 260.8 nM 6.58 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C be... 11266178
Protein kinase C alpha type Ki = 322.5 nM 6.49 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C al... 11266178
Protein kinase C beta type Ki = 442.4 nM 6.35 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C be... 11266178
Protein kinase C gamma type Ki = 1664.0 nM 5.78 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C ga... 11266178
Protein kinase C eta type Ki = 2489.0 nM 5.6 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C et... 11266178
Protein kinase C delta type Ki = 2771.0 nM 5.56 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C de... 11266178
Protein kinase C alpha type Ki = 4690.0 nM 5.33 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C al... 11266178
Protein kinase C epsilon type Ki = 8361.0 nM 5.08 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C ep... 11266178

Literature References

PubMed DOI Target Context # Activities
11266178 10.1016/s0960-894x(01)00047-6 HL-60 6
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C delta type 3
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C alpha type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C gamma type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C epsilon type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C eta type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C theta type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C beta type 1
9554881 10.1021/jm970704s Protein kinase C delta type 1
9135029 10.1021/jm960875h Protein kinase C alpha type 1
9135029 10.1021/jm960875h Protein kinase C beta type 1
9135029 10.1021/jm960875h Protein kinase C gamma type 1
9135029 10.1021/jm960875h Protein kinase C delta type 1
9135029 10.1021/jm960875h Protein kinase C epsilon type 1

Data from ChEMBL 36 via Core Engine