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Compound Detail

CHEMBL261387

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CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3nc(C(F)(F)F)c4ccc(c2c43)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261387
Phase Preclinical
Structure Type MOL
InChI Key CYRPAUWSHGGREB-NHYWBVRUSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.44
ALogP
5
HBA
2
HBD
69.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F3N4O2
MW 394.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.60

Activity Summary

Ki 10 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 7.53 7.53 29.7 1
Protein kinase C theta type
CHEMBL3920
 Ki 7.29 7.29 51.1 1
Protein kinase C delta type
CHEMBL2996
 Ki 7.28 7.28 52.1 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.1 7.1 80.1 1
Protein kinase C alpha type
CHEMBL299
 Ki 6.95 6.545 112.0 2
Protein kinase C beta type
CHEMBL3045
 Ki 6.9 5.965 127.0 2
Protein kinase C gamma type
CHEMBL2938
 Ki 6.63 6.295 234.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 29.7 nM 7.53 Displacement of [3H]PDBu from PKCeta C1B domain 17977729
Protein kinase C theta type Ki = 51.1 nM 7.29 Displacement of [3H]PDBu from PKCtheta C1B domain 17977729
Protein kinase C delta type Ki = 52.1 nM 7.28 Displacement of [3H]PDBu from PKCdelta C1B domain 17977729
Protein kinase C epsilon type Ki = 80.1 nM 7.1 Displacement of [3H]PDBu from PKCepsilon C1B domain 17977729
Protein kinase C alpha type Ki = 112.0 nM 6.95 Displacement of [3H]PDBu from PKCalpha C1A domain 17977729
Protein kinase C beta type Ki = 127.0 nM 6.9 Displacement of [3H]PDBu from PKCbeta C1A domain 17977729
Protein kinase C gamma type Ki = 234.0 nM 6.63 Displacement of [3H]PDBu from PKCgamma C1A domain 17977729
Protein kinase C alpha type Ki = 721.0 nM 6.14 Displacement of [3H]PDBu from PKCalpha C1B domain 17977729
Protein kinase C gamma type Ki = 1100.0 nM 5.96 Displacement of [3H]PDBu from PKCgamma C1B domain 17977729
Protein kinase C beta type Ki = 9380.0 nM 5.03 Displacement of [3H]PDBu from PKCbeta C1B domain 17977729

Literature References

PubMed DOI Target Context # Activities
17977729 10.1016/j.bmc.2007.10.045 Protein kinase C alpha type 2
17977729 10.1016/j.bmc.2007.10.045 Protein kinase C beta type 2
17977729 10.1016/j.bmc.2007.10.045 Protein kinase C gamma type 2
17977729 10.1016/j.bmc.2007.10.045 Protein kinase C delta type 1
17977729 10.1016/j.bmc.2007.10.045 Protein kinase C epsilon type 1
17977729 10.1016/j.bmc.2007.10.045 Protein kinase C eta type 1
17977729 10.1016/j.bmc.2007.10.045 Protein kinase C theta type 1

Data from ChEMBL 36 via Core Engine