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Compound Detail

CHEMBL6453

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CCCCCCCCC#Cc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6453
Phase Preclinical
Structure Type MOL
InChI Key KDIRIFZBLUSLJU-UPVQGACJSA-N
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

398.6
MW (Da)
4.28
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38N2O2
MW 398.59
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.06

Activity Summary

Ki 19 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAS guanyl-releasing protein 1
CHEMBL3109
 Ki 8.21 8.21 6.2 1
Protein kinase C delta type
CHEMBL2560
 Ki 7.97 7.97 10.7 1
Protein kinase C delta type
CHEMBL2996
 Ki 7.97 6.81 10.7 6
Protein kinase C alpha type
CHEMBL299
 Ki 7.83 7.788 14.7 5
Protein kinase C beta type
CHEMBL3045
 Ki 7.76 7.46 17.4 2
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.4 7.125 40.0 2
Protein kinase C gamma type
CHEMBL2938
 Ki 7.39 7.38 40.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAS guanyl-releasing protein 1 Ki = 6.15 nM 8.21 Binding affinity against RAS guanyl releasing protein using [3H]- PDBu as the la... 11831896
Protein kinase C delta type Ki = 10.7 nM 7.97 Inhibition of [3H]PDBu binding to PKC delta wild type 9135029
Protein kinase C delta type Ki = 10.7 nM 7.97 Displacement of [3H]- PDBu from Protein kinase C delta C1b domain 11831896
Protein kinase C alpha type Ki = 14.7 nM 7.83 Displacement of [3H]- PDBu from recombinant PKC alpha expressed in baculovirus 9135029
Protein kinase C alpha type Ki = 14.7 nM 7.83 Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylse... 12540236
Protein kinase C alpha type Ki = 15.0 nM 7.82 Displacement phorbol 12,13-dibutyrate(PDBU) binding from recombinant Protein kin... 11206480
Protein kinase C alpha type Ki = 15.0 nM 7.82 Displacement of phorbol 12,13-dibutyrate (PDBU) from recombinant Protein kinase ... 10360738
Protein kinase C beta type Ki = 17.4 nM 7.76 Displacement of [3H]- PDBu from recombinant PKC beta expressed in baculovirus 9135029
Protein kinase C alpha type Ki = 23.0 nM 7.64 Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant ... 11327599
Protein kinase C epsilon type Ki = 40.0 nM 7.4 Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant ... 11327599
Protein kinase C gamma type Ki = 40.7 nM 7.39 Displacement of [3H]- PDBu from recombinant PKC gamma expressed in baculovirus 9135029
Protein kinase C gamma type Ki = 43.0 nM 7.37 Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant ... 11327599
Protein kinase C beta type Ki = 70.0 nM 7.16 Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant ... 11327599
Protein kinase C delta type Ki = 114.0 nM 6.94 Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant ... 11327599
Protein kinase C delta type Ki = 122.0 nM 6.91 Displacement of [3H]- PDBu from recombinant PKC delta expressed in baculovirus 9135029
Protein kinase C delta type Ki = 134.0 nM 6.87 Inhibition of [3H]PDBu binding to PKC delta mutant Leu 20-Gly 9135029
Protein kinase C epsilon type Ki = 142.0 nM 6.85 Displacement of [3H]- PDBu from recombinant PKC epsilon expressed in baculovirus 9135029
Protein kinase C delta type Ki = 730.0 nM 6.14 Inhibition of [3H]PDBu binding to PKC delta mutant Pro 11-Gly 9135029
Protein kinase C delta type Ki = 933.0 nM 6.03 Inhibition of [3H]-PDBu binding to PKC delta mutant Gln 27-Val 9135029

Literature References

PubMed DOI Target Context # Activities
9135029 10.1021/jm960875h Protein kinase C delta type 10
9135029 10.1021/jm960875h Protein kinase C gamma type 1
10360738 10.1016/s0960-894x(99)00207-3 Protein kinase C alpha type 1
12540236 10.1021/jm020350r AG06848 cell line 1
12540236 10.1021/jm020350r Protein kinase C alpha type 1
12540236 10.1021/jm020350r No relevant target 1
11831896 10.1021/jm010422z Protein kinase C delta type 1
11831896 10.1021/jm010422z RAS guanyl-releasing protein 1 1
9135029 10.1021/jm960875h Protein kinase C epsilon type 1
11327599 10.1016/s0960-894x(01)00097-x Protein kinase C alpha type 1
9135029 10.1021/jm960875h Protein kinase C beta type 1
9135029 10.1021/jm960875h Protein kinase C alpha type 1
11206480 10.1016/s0960-894x(00)00609-0 Protein kinase C alpha type 1
11327599 10.1016/s0960-894x(01)00097-x Protein kinase C epsilon type 1
11327599 10.1016/s0960-894x(01)00097-x Protein kinase C delta type 1
11327599 10.1016/s0960-894x(01)00097-x Protein kinase C gamma type 1
11327599 10.1016/s0960-894x(01)00097-x Protein kinase C beta type 1

Data from ChEMBL 36 via Core Engine