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Compound Detail

CHEMBL237067

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CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237067
Phase Preclinical
Structure Type MOL
InChI Key RWNXMLKAIWDHLU-SFHVURJKSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
1.67
ALogP
9
HBA
1
HBD
108.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N6O3
MW 450.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.95

Activity Summary

IC50 7 meas. best 8.52
Kd 2 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Kd 9.38 8.71 0.4 2
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.52 8.41 3.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 7.3 7.3 50.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.82 6.82 150.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 6.82 6.82 150.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Kd = 0.42 nM 9.38 Binding affinity to human recombinant DPP4 (39 to 766 residues) by surface plasm... 27438064
Dipeptidyl peptidase 4 IC50 = 3.0 nM 8.52 Inhibition of human DPP4 in Caco-2 cells by fluorescene assay 18052023
Dipeptidyl peptidase 4 IC50 = 5.0 nM 8.3 Inhibition of human recombinant DPP4 (39 to 766 residues) using Ala-Pro-AFC as s... 27438064
Dipeptidyl peptidase 4 Kd = 9.2 nM 8.04 Binding affinity to human recombinant DPP4 (39 to 766 residues) at 5 uM by isoth... 27438064
Muscarinic acetylcholine receptor M1 IC50 = 50.0 nM 7.3 Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 re... 18052023
Muscarinic acetylcholine receptor M1 IC50 = 50.0 nM 7.3 Inhibition of M1 receptor (unknown origin) 27438064
Muscarinic acetylcholine receptor M2 IC50 = 150.0 nM 6.82 Inhibition of M2 receptor (unknown origin) 27438064
Muscarinic acetylcholine receptor M3 IC50 = 150.0 nM 6.82 Inhibition of M3 receptor (unknown origin) 27438064
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 200.0 nM 6.7 Inhibition of human ERG channel 27438064

Literature References

PubMed DOI Target Context # Activities
27438064 10.1021/acs.jmedchem.6b00475 Dipeptidyl peptidase 4 6
24900744 10.1021/ml400171b Dipeptidyl peptidase 4 2
18052023 10.1021/jm701280z Dipeptidyl peptidase 4 1
18052023 10.1021/jm701280z Voltage-gated inwardly rectifying potassium channel KCNH2 1
18052023 10.1021/jm701280z Muscarinic acetylcholine receptor M1 1
27438064 10.1021/acs.jmedchem.6b00475 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27438064 10.1021/acs.jmedchem.6b00475 Muscarinic acetylcholine receptor M1 1
27438064 10.1021/acs.jmedchem.6b00475 Muscarinic acetylcholine receptor M2 1
27438064 10.1021/acs.jmedchem.6b00475 Muscarinic acetylcholine receptor M3 1
27438064 10.1021/acs.jmedchem.6b00475 No relevant target 1

Data from ChEMBL 36 via Core Engine