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Compound Detail

CHEMBL206866

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CCCCCCCCc1cccc2c1CC[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206866
Phase Preclinical
Structure Type MOL
InChI Key IDVIOLNZWSXZGL-REWPJTCUSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

388.6
MW (Da)
4.47
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.61
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 C24H40N2O2
MW 388.60
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.01

Activity Summary

Ki 9 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 6.85 6.845 140.0 2
Protein kinase C delta type
CHEMBL2996
 Ki 6.67 6.665 216.0 2
Protein kinase C theta type
CHEMBL3920
 Ki 6.54 6.54 290.0 2
Protein kinase C epsilon type
CHEMBL3582
 Ki 6.29 6.29 510.0 2
Protein kinase C gamma type
CHEMBL2938
 Ki 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 140.0 nM 6.85 Displacement of [3H]PDBu from PKCeta C1B domain 18072722
Protein kinase C eta type Ki = 144.0 nM 6.84 Displacement of [3H]phorbol 12,13-dibutyrate from PKC eta-C1B 16640328
Protein kinase C delta type Ki = 216.0 nM 6.67 Displacement of [3H]phorbol 12,13-dibutyrate from PKC delta-C1B 16640328
Protein kinase C delta type Ki = 220.0 nM 6.66 Displacement of [3H]PDBu from PKCdelta C1B domain 18072722
Protein kinase C theta type Ki = 290.0 nM 6.54 Displacement of [3H]phorbol 12,13-dibutyrate from PKC theta-C1B 16640328
Protein kinase C theta type Ki = 290.0 nM 6.54 Displacement of [3H]PDBu from PKCtheta C1B domain 18072722
Protein kinase C epsilon type Ki = 510.0 nM 6.29 Displacement of [3H]phorbol 12,13-dibutyrate from PKC epsilon-C1B 16640328
Protein kinase C epsilon type Ki = 510.0 nM 6.29 Displacement of [3H]PDBu from PKCepsilon C1B domain 18072722
Protein kinase C gamma type Ki = 5200.0 nM 5.28 Displacement of [3H]phorbol 12,13-dibutyrate from PKC gamma-C1B 16640328

Literature References

PubMed DOI Target Context # Activities
16640328 10.1021/jm050857c Protein kinase C alpha type 8
16640328 10.1021/jm050857c Protein kinase C beta type 8
16640328 10.1021/jm050857c Protein kinase C gamma type 8
16640328 10.1021/jm050857c Protein kinase C delta type 8
16640328 10.1021/jm050857c Protein kinase C epsilon type 8
16640328 10.1021/jm050857c Protein kinase C eta type 8
16640328 10.1021/jm050857c Protein kinase C theta type 2
18072722 10.1021/jm0706719 Protein kinase C alpha type 2
18072722 10.1021/jm0706719 Protein kinase C beta type 2
18072722 10.1021/jm0706719 Protein kinase C gamma type 2
18072722 10.1021/jm0706719 Protein kinase C delta type 1
18072722 10.1021/jm0706719 Protein kinase C epsilon type 1
18072722 10.1021/jm0706719 Protein kinase C eta type 1
18072722 10.1021/jm0706719 Protein kinase C theta type 1

Data from ChEMBL 36 via Core Engine