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Compound Detail

CHEMBL4077818

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Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077818
Phase Preclinical
Structure Type MOL
InChI Key CYQNVXRIWKKWQG-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

397.8
MW (Da)
3.11
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClFN7O
MW 397.80
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.57

Activity Summary

EC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 39
CHEMBL3341584
 EC50 8.3 7.525 5.0 2
G-protein coupled receptor 39
CHEMBL3091266
 EC50 8.05 7.4567 9.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.9667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 39 EC50 = 5.0 nM 8.3 Agonist activity at mouse GPR39 expressed in HEK293 cells co-expressing Galphaq ... 28045522
G-protein coupled receptor 39 EC50 = 9.0 nM 8.05 Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq ... 28045522
G-protein coupled receptor 39 EC50 = 17.0 nM 7.77 Agonist activity at GPR39 (unknown origin) expressed in COS7 cells co-expressing... 28045522
G-protein coupled receptor 39 EC50 = 180.0 nM 6.75 Agonist activity at mouse GPR39 expressed in HEK293 cells co-expressing Galphaq ... 28045522
G-protein coupled receptor 39 EC50 = 280.0 nM 6.55 Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq ... 28045522

Literature References

PubMed DOI Target Context # Activities
28045522 10.1021/acs.jmedchem.6b00648 G-protein coupled receptor 39 10
28045522 10.1021/acs.jmedchem.6b00648 Unchecked 3
28045522 10.1021/acs.jmedchem.6b00648 Growth hormone secretagogue receptor type 1 2
28045522 10.1021/acs.jmedchem.6b00648 Motilin receptor 2
28045522 10.1021/acs.jmedchem.6b00648 Neuromedin-U receptor 2 2
28045522 10.1021/acs.jmedchem.6b00648 C-C chemokine receptor type 1 2
28045522 10.1021/acs.jmedchem.6b00648 C-C chemokine receptor type 5 2
28045522 10.1021/acs.jmedchem.6b00648 Liver 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28045522 10.1021/acs.jmedchem.6b00648 No relevant target 1
28045522 10.1021/acs.jmedchem.6b00648 ADMET 1
28045522 10.1021/acs.jmedchem.6b00648 Plasma 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine