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Compound Detail

CHEMBL295806

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O=C(OC1CCCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295806
Phase Preclinical
Structure Type MOL
InChI Key WOFBHAKTZOZODW-UHFFFAOYSA-N
8
Targets
31
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
4.01
ALogP
8
HBA
5
HBD
161.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24O9
MW 492.48
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.95

Activity Summary

IC50 31 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 8.52 8.08 3.0 8
Protein kinase C eta type
CHEMBL3616
 IC50 8.52 8.26 3.0 4
Protein kinase C delta type
CHEMBL2996
 IC50 8.3 7.91 5.0 4
Protein kinase C alpha type
CHEMBL299
 IC50 7.52 7.16 30.0 4
Protein kinase C gamma type
CHEMBL2938
 IC50 7.4 7.145 40.0 4
Protein kinase C epsilon type
CHEMBL3582
 IC50 6.92 6.61 120.0 4
Homo sapiens
CHEMBL372
 IC50 5.51 5.255 3100.0 2
Unchecked
CHEMBL612545
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 3.0 nM 8.52 Evaluated against recombinant human Protein kinase C eta 8978850
Protein kinase C beta type IC50 = 3.0 nM 8.52 Inhibition of protein kinase C beta II -
Protein kinase C eta type IC50 = 3.0 nM 8.52 Inhibition of protein kinase C eta -
Protein kinase C beta type IC50 = 3.0 nM 8.52 Evaluated against recombinant human Protein kinase C beta 2 8978850
Protein kinase C beta type IC50 = 4.0 nM 8.4 Evaluated against recombinant human Protein kinase C beta 1 8978850
Protein kinase C beta type IC50 = 4.0 nM 8.4 Inhibition of protein kinase C beta I -
Protein kinase C delta type IC50 = 5.0 nM 8.3 Evaluated against recombinant human Protein kinase C delta 8978850
Protein kinase C delta type IC50 = 5.0 nM 8.3 Inhibition of protein kinase C delta -
Protein kinase C eta type IC50 = 10.0 nM 8.0 Evaluated against recombinant human Protein kinase C eta 8978850
Protein kinase C eta type IC50 = 10.0 nM 8.0 Inhibition of protein kinase C eta -
Protein kinase C beta type IC50 = 20.0 nM 7.7 Evaluated against recombinant human Protein kinase C beta 1 8978850
Protein kinase C beta type IC50 = 20.0 nM 7.7 Evaluated against recombinant human Protein kinase C beta 2 8978850
Protein kinase C beta type IC50 = 20.0 nM 7.7 Inhibition of protein kinase C beta I -
Protein kinase C beta type IC50 = 20.0 nM 7.7 Inhibition of protein kinase C beta II -
Protein kinase C delta type IC50 = 30.0 nM 7.52 Evaluated against recombinant human Protein kinase C delta 8978850
Protein kinase C delta type IC50 = 30.0 nM 7.52 Inhibition of protein kinase C delta -
Protein kinase C alpha type IC50 = 30.0 nM 7.52 Inhibition of protein kinase C alpha -
Protein kinase C alpha type IC50 = 30.0 nM 7.52 Evaluated against recombinant human Protein kinase C alpha 8978850
Protein kinase C gamma type IC50 = 40.0 nM 7.4 Evaluated against recombinant human Protein kinase C gamma 8978850
Protein kinase C gamma type IC50 = 40.0 nM 7.4 Inhibition of protein kinase C gamma -

Literature References

PubMed DOI Target Context # Activities
8978850 10.1021/jm960581w Protein kinase C beta type 4
8978850 10.1021/jm960581w Unchecked 4
- 10.1016/0960-894X(96)00311-3 Protein kinase C beta type 4
- 10.1016/0960-894X(96)00311-3 Homo sapiens 2
8978850 10.1021/jm960581w Protein kinase C alpha type 2
- 10.1016/0960-894X(96)00311-3 Unchecked 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C eta type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C epsilon type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C delta type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C gamma type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C alpha type 2
8978850 10.1021/jm960581w Protein kinase C eta type 2
8978850 10.1021/jm960581w Protein kinase C epsilon type 2
8978850 10.1021/jm960581w Protein kinase C delta type 2
8978850 10.1021/jm960581w Protein kinase C gamma type 2
8978850 10.1021/jm960581w Homo sapiens 1
8978850 10.1021/jm960581w Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine