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Compound Detail

CHEMBL63262

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CC(C)[C@H]1/C(S)=N/[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63262
Phase Preclinical
Structure Type MOL
InChI Key RVIJQMOQZFCSHL-LRDDRELGSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

317.5
MW (Da)
2.87
ALogP
3
HBA
3
HBD
51.6
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 C17H23N3OS
MW 317.46
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.73

Activity Summary

Ki 13 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 7.69 6.68 20.6 2
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.38 6.395 41.5 2
Protein kinase C theta type
CHEMBL3920
 Ki 7.21 7.21 61.6 1
Protein kinase C delta type
CHEMBL2996
 Ki 7.17 6.35 67.5 2
Protein kinase C beta type
CHEMBL3045
 Ki 6.75 6.7 179.5 2
Protein kinase C alpha type
CHEMBL299
 Ki 6.58 6.125 261.5 2
Protein kinase C gamma type
CHEMBL2938
 Ki 6.54 6.535 288.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 20.6 nM 7.69 Displacement of [3H]- PDBu from Protein kinase C eta C1b domain 10999477
Protein kinase C epsilon type Ki = 41.5 nM 7.38 Displacement of [3H]- PDBu from Protein kinase C epsilon C1b domain 10999477
Protein kinase C theta type Ki = 61.6 nM 7.21 Displacement of [3H]- PDBu from Protein kinase C theta C1b domain 10999477
Protein kinase C delta type Ki = 67.5 nM 7.17 Displacement of [3H]- PDBu from Protein kinase C delta C1b domain 10999477
Protein kinase C beta type Ki = 179.5 nM 6.75 Displacement of [3H]- PDBu from Protein kinase C beta C1a domain 10999477
Protein kinase C beta type Ki = 225.9 nM 6.65 Displacement of [3H]- PDBu from Protein kinase C beta C1b domain 10999477
Protein kinase C alpha type Ki = 261.5 nM 6.58 Displacement of [3H]- PDBu from Protein kinase C alpha C1a domain 10999477
Protein kinase C gamma type Ki = 288.1 nM 6.54 Displacement of [3H]- PDBu from Protein kinase C gamma C1b domain 10999477
Protein kinase C gamma type Ki = 295.7 nM 6.53 Displacement of [3H]- PDBu from Protein kinase C gamma C1a domain 10999477
Protein kinase C alpha type Ki = 2140.0 nM 5.67 Displacement of [3H]- PDBu from Protein kinase C alpha C1b domain 10999477
Protein kinase C eta type Ki = 2160.0 nM 5.67 Displacement of [3H]- PDBu from Protein kinase C eta C1a domain 10999477
Protein kinase C delta type Ki = 2950.0 nM 5.53 Displacement of [3H]- PDBu from Protein kinase C delta C1a domain 10999477
Protein kinase C epsilon type Ki = 3860.0 nM 5.41 Displacement of [3H]- PDBu from Protein kinase C epsilon C1a domain 10999477

Literature References

PubMed DOI Target Context # Activities
10999477 10.1016/s0960-894x(00)00411-x Protein kinase C alpha type 2
10999477 10.1016/s0960-894x(00)00411-x Protein kinase C beta type 2
10999477 10.1016/s0960-894x(00)00411-x Protein kinase C gamma type 2
10999477 10.1016/s0960-894x(00)00411-x Protein kinase C delta type 2
10999477 10.1016/s0960-894x(00)00411-x Protein kinase C epsilon type 2
10999477 10.1016/s0960-894x(00)00411-x Protein kinase C eta type 2
10999477 10.1016/s0960-894x(00)00411-x Protein kinase C theta type 2

Data from ChEMBL 36 via Core Engine