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Compound Detail

CHEMBL3262935

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

Basic Information

ChEMBL ID CHEMBL3262935
Phase Preclinical
Structure Type MOL
InChI Key WUQHQCHBJVBKAR-NVMNQCDNSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.31
ALogP
6
HBA
2
HBD
110.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30O7
MW 418.49
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.04

Activity Summary

Ki 6 meas. best 6.33
Kd 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.33 5.675 473.0 6
Protein kinase C delta type
CHEMBL2560
 Kd 6.06 6.06 865.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 473.0 nM 6.33 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R mutan... 24684293
Unchecked Ki = 496.0 nM 6.3 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain S10R muta... 24684293
Protein kinase C delta type Kd = 865.0 nM 6.06 Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B doma... 24684293
Unchecked Ki = 940.0 nM 6.03 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain P11R muta... 24684293
Unchecked Ki = 2810.0 nM 5.55 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain L20R muta... 24684293
Unchecked Ki = 2810.0 nM 5.55 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/P11R ... 24684293
Unchecked Ki = 51900.0 nM 4.29 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/L20R ... 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