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Compound Detail

CHEMBL3262936

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CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262936
Phase Preclinical
Structure Type MOL
InChI Key HNXGPIHBAOCZTI-RIYZIHGNSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.04
ALogP
6
HBA
2
HBD
110.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22O7
MW 362.38
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.79

Activity Summary

Ki 6 meas. best 5.76
Kd 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2560
 Kd 5.92 5.92 1206.0 1
Unchecked
CHEMBL612545
 Ki 5.76 5.408 1737.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Kd = 1206.0 nM 5.92 Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B doma... 24684293
Unchecked Ki = 1737.0 nM 5.76 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R mutan... 24684293
Unchecked Ki = 1765.0 nM 5.75 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain S10R muta... 24684293
Unchecked Ki = 3360.0 nM 5.47 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain P11R muta... 24684293
Unchecked Ki = 5500.0 nM 5.26 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain L20R muta... 24684293
Unchecked Ki = 15970.0 nM 4.8 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/P11R ... 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