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Compound Detail

CHEMBL3262939

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CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2ccc(C(=O)O)cc2)C(=O)O1)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262939
Phase Preclinical
Structure Type MOL
InChI Key ICQTXGMAAVVDDT-SRZZPIQSSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.09
ALogP
6
HBA
2
HBD
110.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34O7
MW 446.54
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.84

Activity Summary

Ki 4 meas. best 7.03
Kd 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.03 6.75 94.0 4
Protein kinase C delta type
CHEMBL2560
 Kd 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 94.0 nM 7.03 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain S10R muta... 24684293
Protein kinase C delta type Kd = 96.0 nM 7.02 Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B doma... 24684293
Unchecked Ki = 120.0 nM 6.92 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R mutan... 24684293
Unchecked Ki = 120.0 nM 6.92 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain P11R muta... 24684293
Unchecked Ki = 739.0 nM 6.13 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain L20R muta... 24684293

Literature References

PubMed DOI Target Context # Activities
24684293 10.1021/jm500165n Unchecked 16
24684293 10.1021/jm500165n Protein kinase C delta type 1

Data from ChEMBL 36 via Core Engine