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Compound Detail

CHEMBL519741

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CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519741
Phase Preclinical
Structure Type MOL
InChI Key SIWILCBNYOGJQH-LDADJPATSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.00
ALogP
6
HBA
1
HBD
77.8
PSA (Ų)
0.50
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 C24H31NO5
MW 413.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.38

Activity Summary

Ki 12 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ras guanyl-releasing protein 3
CHEMBL3638
 Ki 9.74 9.4333 0.2 3
RAS guanyl-releasing protein 1
CHEMBL5953
 Ki 9.6 9.42 0.2 2
Protein kinase C alpha type
CHEMBL299
 Ki 7.89 7.6775 12.9 4
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.68 7.52 21.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ras guanyl-releasing protein 3 Ki = 0.18 nM 9.74 Displacement of [3H]PDBu from RasGRP3 expressed in cells 18707088
RAS guanyl-releasing protein 1 Ki = 0.25 nM 9.6 Displacement of [3H]PDBu from recombinant RasGRP1 C1 domain (unknown origin) aft... 24794745
Ras guanyl-releasing protein 3 Ki = 0.33 nM 9.48 Displacement of [3H]PDBu from recombinant human GFP-tagged RasGRP3 expressed in ... 24794745
RAS guanyl-releasing protein 1 Ki = 0.58 nM 9.24 Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in... 28392275
Ras guanyl-releasing protein 3 Ki = 0.84 nM 9.08 Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in ... 29860841
Protein kinase C alpha type Ki = 12.9 nM 7.89 Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCalpha (unknown origin) i... 28392275
Protein kinase C alpha type Ki = 16.2 nM 7.79 Displacement of [3H]PDBu from recombinant human PKC-alpha after 5 mins by scinti... 24794745
Protein kinase C epsilon type Ki = 21.1 nM 7.68 Displacement of [3H]PDBu from recombinant human PKC-epsilon after 5 mins by scin... 24794745
Protein kinase C alpha type Ki = 29.7 nM 7.53 Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichi... 18707088
Protein kinase C epsilon type Ki = 31.0 nM 7.51 Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCepsilon (unknown origin)... 28392275
Protein kinase C alpha type Ki = 31.7 nM 7.5 Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed i... 29860841
Protein kinase C epsilon type Ki = 42.8 nM 7.37 Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed... 29860841

Literature References

PubMed DOI Target Context # Activities
24794745 10.1016/j.bmc.2014.04.024 Ras guanyl-releasing protein 3 5
24794745 10.1016/j.bmc.2014.04.024 Unchecked 5
24794745 10.1016/j.bmc.2014.04.024 Protein kinase C delta type 4
28392275 10.1016/j.bmc.2017.03.022 Unchecked 3
29860841 10.1021/acs.jmedchem.8b00661 Unchecked 2
24794745 10.1016/j.bmc.2014.04.024 Protein kinase C alpha type 2
24794745 10.1016/j.bmc.2014.04.024 Protein kinase C epsilon type 2
24794745 10.1016/j.bmc.2014.04.024 Lipid bilayer 2
24794745 10.1016/j.bmc.2014.04.024 Protein kinase C (PKC) 1
29860841 10.1021/acs.jmedchem.8b00661 Ras guanyl-releasing protein 3 1
29860841 10.1021/acs.jmedchem.8b00661 Protein kinase C epsilon type 1
29860841 10.1021/acs.jmedchem.8b00661 Protein kinase C alpha type 1
28392275 10.1016/j.bmc.2017.03.022 Protein kinase C alpha type 1
28392275 10.1016/j.bmc.2017.03.022 Protein kinase C epsilon type 1
28392275 10.1016/j.bmc.2017.03.022 RAS guanyl-releasing protein 1 1
18707088 10.1021/jm800380b Protein kinase C alpha type 1
24794745 10.1016/j.bmc.2014.04.024 RAS guanyl-releasing protein 1 1
18707088 10.1021/jm800380b Unchecked 1
18707088 10.1021/jm800380b No relevant target 1
18707088 10.1021/jm800380b Ras guanyl-releasing protein 3 1

Data from ChEMBL 36 via Core Engine