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Compound Detail

CHEMBL271403

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CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3ncc4ccc(c2c43)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271403
Phase Preclinical
Structure Type MOL
InChI Key UWDSNDOLVCLEJW-BBRMVZONSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.42
ALogP
5
HBA
2
HBD
69.9
PSA (Ų)
0.75
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 C18H22N4O2
MW 326.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.83

Activity Summary

Ki 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 8.0 8.0 9.9 1
Protein kinase C delta type
CHEMBL2996
 Ki 7.75 7.75 17.7 1
Protein kinase C theta type
CHEMBL3920
 Ki 7.73 7.73 18.6 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.65 7.65 22.5 1
Protein kinase C gamma type
CHEMBL2938
 Ki 7.21 6.93 61.3 2
Protein kinase C alpha type
CHEMBL299
 Ki 7.07 6.76 85.5 2
Protein kinase C beta type
CHEMBL3045
 Ki 7.06 6.14 88.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 9.9 nM 8.0 Displacement of [3H]PDBu from PKCeta C1B domain 17977729
Protein kinase C delta type Ki = 17.7 nM 7.75 Displacement of [3H]PDBu from PKCdelta C1B domain 17977729
Protein kinase C theta type Ki = 18.6 nM 7.73 Displacement of [3H]PDBu from PKCtheta C1B domain 17977729
Protein kinase C epsilon type Ki = 22.5 nM 7.65 Displacement of [3H]PDBu from PKCepsilon C1B domain 17977729
Protein kinase C gamma type Ki = 61.3 nM 7.21 Displacement of [3H]PDBu from PKCgamma C1A domain 17977729
Protein kinase C alpha type Ki = 85.5 nM 7.07 Displacement of [3H]PDBu from PKCalpha C1A domain 17977729
Protein kinase C beta type Ki = 88.0 nM 7.06 Displacement of [3H]PDBu from PKCbeta C1A domain 17977729
Protein kinase C gamma type Ki = 225.0 nM 6.65 Displacement of [3H]PDBu from PKCgamma C1B domain 17977729
Protein kinase C alpha type Ki = 357.0 nM 6.45 Displacement of [3H]PDBu from PKCalpha C1B domain 17977729
Protein kinase C beta type Ki = 5960.0 nM 5.22 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