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Compound Detail

CHEMBL1819090

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Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1819090
Phase Preclinical
Structure Type MOL
InChI Key XCTNLNITUUOHNO-JOCHJYFZSA-N
3
Targets
3
Activities
1
Assay Types
17
PK Parameters
20
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
1.42
ALogP
8
HBA
1
HBD
102.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FN6O2
MW 424.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.21

Activity Summary

IC50 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.96 8.96 1.1 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.52 4.52 30000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.42 4.42 38000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2167.0 ng.hr.mL-1 Rattus norvegicus
CL 40.0 mL.min-1.kg-1 Rattus norvegicus
CL 29.0 mL.min-1.kg-1 Canis lupus familiaris
CL 38.0 mL.min-1.kg-1 Macaca mulatta
Cmax 179.04 nM Rattus norvegicus
Cmax 577.18 nM Canis lupus familiaris
Cmax 181.4 nM Macaca mulatta
Cmax 727.95 nM Rattus norvegicus
F 52.0 % Rattus norvegicus
F 91.0 % Canis lupus familiaris
F 38.0 % Macaca mulatta
T1/2 4.1 hr Rattus norvegicus
T1/2 3.3 hr Rattus norvegicus
T1/2 3.1 hr Canis lupus familiaris
T1/2 3.9 hr Canis lupus familiaris
T1/2 4.8 hr Macaca mulatta
T1/2 15.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 1.1 nM 8.96 Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoum... 21865048
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 30000.0 nM 4.52 Inhibition of human ERG 21865048
Cytochrome P450 2D6 IC50 = 38000.0 nM 4.42 Inhibition of CYP2D6 21865048

Literature References

PubMed DOI Target Context # Activities
21865048 10.1016/j.bmc.2011.07.042 Rattus norvegicus 11
21865048 10.1016/j.bmc.2011.07.042 Rhesus monkey 7
21865048 10.1016/j.bmc.2011.07.042 Canis familiaris 6
21865048 10.1016/j.bmc.2011.07.042 Plasma 4
21865048 10.1016/j.bmc.2011.07.042 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21865048 10.1016/j.bmc.2011.07.042 Salmonella typhimurium 1
21865048 10.1016/j.bmc.2011.07.042 Cytochrome P450 2C19 1
21865048 10.1016/j.bmc.2011.07.042 Cytochrome P450 2C9 1
21865048 10.1016/j.bmc.2011.07.042 Cytochrome P450 2C8 1
21865048 10.1016/j.bmc.2011.07.042 Cytochrome P450 2A6 1
21865048 10.1016/j.bmc.2011.07.042 Cytochrome P450 1A2 1
21865048 10.1016/j.bmc.2011.07.042 Dipeptidyl peptidase 4 1
21865048 10.1016/j.bmc.2011.07.042 Muscarinic acetylcholine receptor M4 1
21865048 10.1016/j.bmc.2011.07.042 Muscarinic acetylcholine receptor M2 1
21865048 10.1016/j.bmc.2011.07.042 Muscarinic acetylcholine receptor M1 1
21865048 10.1016/j.bmc.2011.07.042 Xaa-Pro aminopeptidase 2 1
21865048 10.1016/j.bmc.2011.07.042 Prolyl endopeptidase FAP 1
21865048 10.1016/j.bmc.2011.07.042 Prolyl endopeptidase 1
21865048 10.1016/j.bmc.2011.07.042 Dipeptidyl peptidase 9 1
21865048 10.1016/j.bmc.2011.07.042 Dipeptidyl peptidase 8 1

Data from ChEMBL 36 via Core Engine