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Compound Detail

CHEMBL209308

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CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccccc2O)C(=O)O1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209308
Phase Preclinical
Structure Type MOL
InChI Key JMFMLMIFLPJDAR-RQZCQDPDSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.32
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30O6
MW 390.48
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.12

Activity Summary

Ki 9 meas. best 8.63
Kd 1 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.63 7.5463 2.3 8
Protein kinase C delta type
CHEMBL2560
 Kd 8.53 8.53 3.0 1
Protein kinase C alpha type
CHEMBL299
 Ki 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.33 nM 8.63 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain S10R muta... 24684293
Protein kinase C delta type Kd = 2.95 nM 8.53 Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B doma... 24684293
Unchecked Ki = 3.29 nM 8.48 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R mutan... 24684293
Unchecked Ki = 10.4 nM 7.98 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain P11R muta... 24684293
Unchecked Ki = 14.0 nM 7.85 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain L20R muta... 24684293
Protein kinase C alpha type Ki = 22.0 nM 7.66 Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidy... 16722637
Unchecked Ki = 37.0 nM 7.43 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/P11R ... 24684293
Unchecked Ki = 63.0 nM 7.2 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/S10R/... 24684293
Unchecked Ki = 239.0 nM 6.62 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/L20R ... 24684293
Unchecked Ki = 661.0 nM 6.18 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/S10R/... 24684293

Literature References

PubMed DOI Target Context # Activities
24684293 10.1021/jm500165n Unchecked 16
16722637 10.1021/jm060011o Protein kinase C alpha type 1
24684293 10.1021/jm500165n Protein kinase C delta type 1

Data from ChEMBL 36 via Core Engine