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Compound Detail

CHEMBL441897

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Cc1nn2cc3c4c(ccc1c42)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441897
Phase Preclinical
Structure Type MOL
InChI Key IYKCWOIZNVHUMI-GUYCJALGSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
1.73
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 C19H24N4O2
MW 340.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.82

Activity Summary

Ki 9 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 Ki 6.89 6.89 128.0 1
Protein kinase C theta type
CHEMBL3920
 Ki 6.83 6.83 149.0 1
Protein kinase C eta type
CHEMBL3616
 Ki 6.65 6.65 223.0 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 6.39 6.39 407.0 1
Protein kinase C alpha type
CHEMBL299
 Ki 5.96 5.77 1090.0 2
Protein kinase C beta type
CHEMBL3045
 Ki 5.96 5.96 1100.0 1
Protein kinase C gamma type
CHEMBL2938
 Ki 5.82 5.705 1510.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 128.0 nM 6.89 Displacement of [3H]PDBu from PKCdelta C1B domain 17977729
Protein kinase C theta type Ki = 149.0 nM 6.83 Displacement of [3H]PDBu from PKCtheta C1B domain 17977729
Protein kinase C eta type Ki = 223.0 nM 6.65 Displacement of [3H]PDBu from PKCeta C1B domain 17977729
Protein kinase C epsilon type Ki = 407.0 nM 6.39 Displacement of [3H]PDBu from PKCepsilon C1B domain 17977729
Protein kinase C alpha type Ki = 1090.0 nM 5.96 Displacement of [3H]PDBu from PKCalpha C1A domain 17977729
Protein kinase C beta type Ki = 1100.0 nM 5.96 Displacement of [3H]PDBu from PKCbeta C1A domain 17977729
Protein kinase C gamma type Ki = 1510.0 nM 5.82 Displacement of [3H]PDBu from PKCgamma C1A domain 17977729
Protein kinase C gamma type Ki = 2580.0 nM 5.59 Displacement of [3H]PDBu from PKCgamma C1B domain 17977729
Protein kinase C alpha type Ki = 2620.0 nM 5.58 Displacement of [3H]PDBu from PKCalpha 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