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Compound Detail

CHEMBL285801

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CCCCCCCCc1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285801
Phase Preclinical
Structure Type MOL
InChI Key SUQYTYOVPXAUGB-RDPSFJRHSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
4.56
ALogP
3
HBA
3
HBD
68.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H39N3O2
MW 413.61
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.51

Activity Summary

Ki 7 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2560
 Ki 10.0 10.0 0.1 1
Protein kinase C beta type
CHEMBL3045
 Ki 9.4 9.4 0.4 1
Protein kinase C alpha type
CHEMBL299
 Ki 9.3 9.3 0.5 1
Protein kinase C delta type
CHEMBL2996
 Ki 9.1 9.1 0.8 1
RAS guanyl-releasing protein 1
CHEMBL3109
 Ki 9.07 9.07 0.8 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 9.0 9.0 1.0 1
Protein kinase C gamma type
CHEMBL2938
 Ki 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 0.1 nM 10.0 Displacement of [3H]- PDBu from Protein kinase C delta C1b domain 11831896
Protein kinase C beta type Ki = 0.4 nM 9.4 Displacement of [3H]- PDBu from recombinant PKC beta expressed in baculovirus 9135029
Protein kinase C alpha type Ki = 0.5 nM 9.3 Displacement of [3H]- PDBu from recombinant PKC alpha expressed in baculovirus 9135029
Protein kinase C delta type Ki = 0.8 nM 9.1 Displacement of [3H]- PDBu from recombinant PKC delta expressed in baculovirus 9135029
RAS guanyl-releasing protein 1 Ki = 0.85 nM 9.07 Binding affinity against RAS guanyl releasing protein using [3H]- PDBu as the la... 11831896
Protein kinase C epsilon type Ki = 1.0 nM 9.0 Displacement of [3H]- PDBu from recombinant PKC epsilon expressed in baculovirus 9135029
Protein kinase C gamma type Ki = 1.2 nM 8.92 Displacement of [3H]- PDBu from recombinant PKC gamma expressed in baculovirus 9135029

Literature References

PubMed DOI Target Context # Activities
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
11831896 10.1021/jm010422z RAS guanyl-releasing protein 1 1
11831896 10.1021/jm010422z Protein kinase C delta type 1

Data from ChEMBL 36 via Core Engine