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Compound Detail

CHEMBL318971

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CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318971
Phase Preclinical
Structure Type MOL
InChI Key ZYVVHWBUHYZJFE-UPVQGACJSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
5.29
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H41NO3
MW 403.61
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.94

Activity Summary

Ki 16 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 6.92 6.92 119.9 2
Protein kinase C epsilon type
CHEMBL3582
 Ki 6.58 6.58 262.0 2
Protein kinase C theta type
CHEMBL3920
 Ki 5.96 5.96 1097.0 2
Protein kinase C delta type
CHEMBL2996
 Ki 5.94 4.968 1155.0 5
Protein kinase C gamma type
CHEMBL2938
 Ki 5.2 4.975 6320.0 4
Protein kinase C beta type
CHEMBL3045
 Ki 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 120.0 nM 6.92 Displacement of [3H]PDBu from protein kinase C eta-C1B domain 12941324
Protein kinase C eta type Ki = 119.9 nM 6.92 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C et... 11266178
Protein kinase C epsilon type Ki = 262.0 nM 6.58 Displacement of [3H]-PDBu from protein kinase C epsilon-C1B domain 12941324
Protein kinase C epsilon type Ki = 262.3 nM 6.58 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C ep... 11266178
Protein kinase C theta type Ki = 1100.0 nM 5.96 Displacement of [3H]PDBu from protein kinase C Theta-C1B domain 12941324
Protein kinase C theta type Ki = 1097.0 nM 5.96 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C th... 11266178
Protein kinase C delta type Ki = 1160.0 nM 5.94 Displacement of [3H]PDBu from protein kinase C Delta-C1B domain 12941324
Protein kinase C delta type Ki = 1155.0 nM 5.94 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C de... 11266178
Protein kinase C gamma type Ki = 6320.0 nM 5.2 Displacement of [3H]PDBu from protein kinase C gamma-C1A domain 12941324
Protein kinase C gamma type Ki = 6321.0 nM 5.2 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C ga... 11266178
Protein kinase C gamma type Ki = 17600.0 nM 4.75 Displacement of [3H]-PDBu from protein kinase C gamma-C1B domain 12941324
Protein kinase C gamma type Ki = 17574.0 nM 4.75 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C ga... 11266178
Protein kinase C beta type Ki = 22000.0 nM 4.66 Displacement of [3H]PDBu from protein kinase C Beta-C1B domain 12941324
Protein kinase C delta type Ki = 22010.0 nM 4.66 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C be... 11266178
Protein kinase C delta type Ki = 70600.0 nM 4.15 Displacement of [3H]PDBu from protein kinase C Delta-C1A domain 12941324
Protein kinase C delta type Ki = 70641.0 nM 4.15 Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C de... 11266178

Literature References

PubMed DOI Target Context # Activities
11266178 10.1016/s0960-894x(01)00047-6 HL-60 6
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C delta type 3
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C alpha type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C beta type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C gamma type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C delta type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C epsilon type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C eta type 2
12941324 10.1016/s0960-894x(03)00637-1 Protein kinase C theta type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C alpha type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C gamma type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C epsilon type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C eta type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C theta type 2
11266178 10.1016/s0960-894x(01)00047-6 Protein kinase C beta type 1

Data from ChEMBL 36 via Core Engine