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Compound Detail

CHEMBL399981

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CCCCCCn1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399981
Phase Preclinical
Structure Type MOL
InChI Key DASVAQCTVIQROX-AVRDEDQJSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

385.6
MW (Da)
3.72
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H35N3O2
MW 385.55
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.75

Activity Summary

Ki 12 meas. best 9.47
IC50 4 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 9.47 9.47 0.3 1
Protein kinase C delta type
CHEMBL2996
 Ki 9.34 9.34 0.5 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 9.33 9.33 0.5 1
Unchecked
CHEMBL612545
 IC50 9.3 7.98 0.5 4
Protein kinase C theta type
CHEMBL3920
 Ki 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 Ki 8.43 7.79 3.7 2
Protein kinase C alpha type
CHEMBL299
 Ki 8.24 7.805 5.8 2
Protein kinase C beta type
CHEMBL3045
 Ki 8.01 7.985 9.8 2
Protein kinase C gamma type
CHEMBL2938
 Ki 7.82 7.615 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 0.34 nM 9.47 Displacement of [3H]PDBu from PKCeta C1B domain 18072722
Protein kinase C delta type Ki = 0.46 nM 9.34 Displacement of [3H]PDBu from PKCdelta C1B domain 18072722
Protein kinase C epsilon type Ki = 0.47 nM 9.33 Displacement of [3H]PDBu from PKCepsilon C1B domain 18072722
Unchecked IC50 = 0.5 nM 9.3 Inhibition of GLI in mouse ASZ001 cells assessed as reduction in cell viability ... 35859880
Protein kinase C theta type Ki = 1.4 nM 8.85 Displacement of [3H]PDBu from PKCtheta C1B domain 18072722
Unchecked Ki = 3.7 nM 8.43 Displacement of [3H]PDBu from PKCdelta C1B P11dfP mutant 18072722
Protein kinase C alpha type Ki = 5.8 nM 8.24 Displacement of [3H]PDBu from PKCalpha C1A domain 18072722
Unchecked IC50 = 7.9 nM 8.1 Inhibition of GLI in SAG induced mouse Sufu-KO-LIGHT cells assessed as residual ... 35859880
Protein kinase C beta type Ki = 9.8 nM 8.01 Displacement of [3H]PDBu from PKCbeta C1A domain 18072722
Protein kinase C beta type Ki = 11.0 nM 7.96 Displacement of [3H]PDBu from PKCbeta C1B domain 18072722
Protein kinase C gamma type Ki = 15.0 nM 7.82 Displacement of [3H]PDBu from PKCgamma C1A domain 18072722
Unchecked IC50 = 27.0 nM 7.57 Inhibition of GLI in SAG induced mouse C3H10T1/2 cells assessed reduction Gli-de... 35859880
Protein kinase C gamma type Ki = 39.0 nM 7.41 Displacement of [3H]PDBu from PKCgamma C1B domain 18072722
Protein kinase C alpha type Ki = 43.0 nM 7.37 Displacement of [3H]PDBu from PKCalpha C1B domain 18072722
Unchecked Ki = 71.0 nM 7.15 Displacement of [3H]PDBu from PKCgamma C1A P11dfP mutant 18072722
Unchecked IC50 = 113.0 nM 6.95 Inhibition of GLI in SAG induced mouse Shh Light II cells assessed as residual S... 35859880

Literature References

PubMed DOI Target Context # Activities
35859880 10.1021/acsmedchemlett.1c00562 Unchecked 8
18072722 10.1021/jm0706719 Unchecked 4
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