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Compound Detail

CHEMBL48636

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O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48636
Phase Preclinical
Structure Type MOL
InChI Key IRGJDPZJEUYSKS-UHFFFAOYSA-N
8
Targets
20
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

521.5
MW (Da)
2.95
ALogP
9
HBA
6
HBD
190.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23NO10
MW 521.48
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.50

Activity Summary

IC50 20 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 9.22 9.11 0.6 2
Protein kinase C delta type
CHEMBL2996
 IC50 9.05 9.025 0.9 2
Protein kinase C gamma type
CHEMBL2938
 IC50 8.0 8.0 10.0 2
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL2654
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 2
Protein kinase C alpha type
CHEMBL299
 IC50 7.4 7.4 40.0 3
Protein kinase C beta type
CHEMBL3045
 IC50 7.4 7.34 40.0 5
Protein kinase C epsilon type
CHEMBL3582
 IC50 7.3 7.3 50.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 0.6 nM 9.22 Evaluated against recombinant human Protein kinase C eta 8978850
Protein kinase C delta type IC50 = 0.9 nM 9.05 Evaluated against recombinant human Protein kinase C delta 8978850
Protein kinase C delta type IC50 = 1.0 nM 9.0 Inhibition of protein kinase C delta -
Protein kinase C eta type IC50 = 1.0 nM 9.0 Inhibition of protein kinase C eta -
Protein kinase C gamma type IC50 = 10.0 nM 8.0 Evaluated against recombinant human Protein kinase C gamma 8978850
Protein kinase C gamma type IC50 = 10.0 nM 8.0 Inhibition of protein kinase C gamma -
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 20.0 nM 7.7 Inhibition of cAMP-dependent Protein kinase A (PKA) 12036372
Unchecked IC50 = 30.0 nM 7.52 Evaluated against recombinant human Protein Kinase A (PKA) 8978850
Unchecked IC50 = 30.0 nM 7.52 Inhibition of protein kinase A. -
Protein kinase C alpha type IC50 = 40.0 nM 7.4 Evaluated against recombinant human Protein kinase C alpha 8978850
Protein kinase C beta type IC50 = 40.0 nM 7.4 Inhibition of protein kinase C beta I -
Protein kinase C alpha type IC50 = 40.0 nM 7.4 Inhibition of protein kinase C alpha -
Protein kinase C beta type IC50 = 40.0 nM 7.4 Evaluated against recombinant human Protein kinase C beta 1 8978850
Protein kinase C alpha type IC50 = 40.0 nM 7.4 Inhibition of partially purified recombinant human calcium sensitive protein kin... 12036372
Protein kinase C beta type IC50 = 50.0 nM 7.3 Inhibition of partially purified recombinant human calcium sensitive protein kin... 12036372
Protein kinase C epsilon type IC50 = 50.0 nM 7.3 Inhibition of partially purified recombinant human calcium insensitive protein k... 12036372
Protein kinase C beta type IC50 = 50.0 nM 7.3 Evaluated against recombinant human Protein kinase C beta 2 8978850
Protein kinase C epsilon type IC50 = 50.0 nM 7.3 Evaluated against recombinant human Protein kinase C epsilon 8978850
Protein kinase C beta type IC50 = 50.0 nM 7.3 Inhibition of protein kinase C beta II -
Protein kinase C epsilon type IC50 = 50.0 nM 7.3 Inhibition of protein kinase C epsilon -

Literature References

PubMed DOI Target Context # Activities
8978850 10.1021/jm960581w Protein kinase C beta type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C beta type 2
8978850 10.1021/jm960581w Protein kinase C eta type 1
- 10.1016/0960-894X(96)00311-3 Homo sapiens 1
- 10.1016/0960-894X(96)00311-3 Unchecked 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C eta type 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C epsilon type 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C delta type 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C gamma type 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C alpha type 1
8978850 10.1021/jm960581w Unchecked 1
12036372 10.1021/jm020018f Protein kinase C alpha type 1
8978850 10.1021/jm960581w Protein kinase C epsilon type 1
8978850 10.1021/jm960581w Protein kinase C delta type 1
8978850 10.1021/jm960581w Protein kinase C gamma type 1
8978850 10.1021/jm960581w Protein kinase C alpha type 1
12036372 10.1021/jm020018f cAMP-dependent protein kinase catalytic subunit alpha 1
12036372 10.1021/jm020018f Protein kinase C epsilon type 1
12036372 10.1021/jm020018f Protein kinase C beta type 1

Data from ChEMBL 36 via Core Engine