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Compound Detail

CHEMBL277014

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Cc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277014
Phase Preclinical
Structure Type MOL
InChI Key VNNPKITYMMVTIG-UHFFFAOYSA-N
Parent Compound CHEMBL1183042
Active Moiety CHEMBL1183042
6
Targets
12
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

166.2
MW (Da)
0.09
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11F3N4O3
MW 280.21
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 7.42
EC50 3 meas. best 5.96
Ki 3 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL3733
 Ki 8.64 8.3067 2.3 3
Rattus norvegicus
CHEMBL376
 IC50 7.42 6.37 38.0 3
A9
CHEMBL614518
 IC50 6.96 6.96 110.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5105
 EC50 5.96 5.96 1100.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 5.57 5.57 2700.0 1
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2700.0 1
Rattus norvegicus
CHEMBL376
 EC50 5.28 5.28 5200.0 1
Muscarinic acetylcholine receptor M1
CHEMBL3733
 EC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 2.31 nM 8.64 Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine recept... 9111297
Muscarinic acetylcholine receptor M1 Ki = 2.5 nM 8.6 Binding affinity of [3H]-(R)-QNB binding to Muscarinic acetylcholine receptor M1... 9111297
Muscarinic acetylcholine receptor M1 Ki = 21.1 nM 7.68 Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine recep... 9111297
Rattus norvegicus IC50 = 38.0 nM 7.42 Inhibition of the response (stimulation of phosphoinositol metabolism in rat hip... 8464038
A9 IC50 = 110.0 nM 6.96 Inhibition of Forskolin-Induced cAMP production in A9 L cells expressing m2 rece... 9111297
Muscarinic acetylcholine receptor M3 EC50 = 1100.0 nM 5.96 Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line 9111297
Rattus norvegicus IC50 = 1200.0 nM 5.92 Inhibition of the response (stimulation of phosphoinositol metabolism in rat hip... 8464038
Rattus norvegicus IC50 = 1700.0 nM 5.77 Inhibition of the response (stimulation of phosphoinositol metabolism in rat hip... 8464038
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of specific [3H](R)-QNB binding to Muscarinic acetylcholine receptor ... 9111297
Muscarinic acetylcholine receptor IC50 = 2700.0 nM 5.57 Inhibition of [3H]-(R)-QNB binding to muscarinic receptors of rat brain membrane... 8464038
Rattus norvegicus EC50 = 5200.0 nM 5.28 Effective concentration of compound that can stimulate phosphoinositol metabolis... 8464038
Muscarinic acetylcholine receptor M1 EC50 = 5400.0 nM 5.27 Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line 9111297

Literature References

PubMed DOI Target Context # Activities
9111297 10.1021/jm960467d Muscarinic acetylcholine receptor M1 8
8464038 10.1021/jm00059a008 Rattus norvegicus 6
9111297 10.1021/jm960467d Muscarinic acetylcholine receptor M2 4
9111297 10.1021/jm960467d Muscarinic acetylcholine receptor M3 4
9111297 10.1021/jm960467d A9 2
9111297 10.1021/jm960467d Unchecked 1
9111297 10.1021/jm960467d Rattus norvegicus 1
8464038 10.1021/jm00059a008 Muscarinic acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine