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Compound Detail

CHEMBL148390

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C/N=C(\NCc1ccc(Cl)nc1)N[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148390
Phase Preclinical
Structure Type MOL
InChI Key SWHRDLPFZQFSLS-UHFFFAOYSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

243.7
MW (Da)
0.59
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.27
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 C8H10ClN5O2
MW 243.65
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.61

Activity Summary

IC50 4 meas. best 8.36
Ki 3 meas. best 8.0
EC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholine receptor subunit beta-like 2
CHEMBL2366470
 IC50 8.36 8.245 4.4 2
Nicotinic acetylcholine receptor alpha 5 subunit
CHEMBL2366408
 IC50 8.15 8.15 7.1 1
Nicotinic acetylcholine receptor
CHEMBL3350223
 Ki 8.0 8.0 10.0 1
Nicotinic acetylcholine receptor
CHEMBL3350224
 Ki 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 IC50 7.82 7.82 15.0 1
Nicotinic acetylcholine receptor alpha8 subunit
CHEMBL2366437
 EC50 5.73 5.73 1862.1 1
Unchecked
CHEMBL612545
 Ki 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholine receptor subunit beta-like 2 IC50 = 4.4 nM 8.36 Displacement of [3H]IMI from nicotinic acetylcholine receptor in Aphis craccivor... 10936213
Nicotinic acetylcholine receptor alpha 5 subunit IC50 = 7.1 nM 8.15 Displacement of [3H]IMI from nicotinic acetylcholine receptor in Musca domestica... 10936213
Acetylcholine receptor subunit beta-like 2 IC50 = 7.4 nM 8.13 Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila mela... 10936213
Nicotinic acetylcholine receptor Ki = 10.0 nM 8.0 Binding affinity for nAChR with [3H]imidacloprid in Drosophila 11150171
Nicotinic acetylcholine receptor Ki = 12.0 nM 7.92 Binding affinity for nAChR with [3H]imidacloprid in Myzus persicae 11150171
Unchecked IC50 = 15.0 nM 7.82 Displacement of [3H]IMI from nicotinic acetylcholine receptor in Myzus persicae ... 10936213
Nicotinic acetylcholine receptor alpha8 subunit EC50 = 1862.09 nM 5.73 Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal... -
Unchecked Ki = 3500.0 nM 5.46 Binding affinity for nAChR with [3H]nicotine in rat brain 11150171

Literature References

PubMed DOI Target Context # Activities
15849408 10.1271/bbb.69.705 Myzus persicae 4
15849408 10.1271/bbb.69.705 Periplaneta americana 3
11150171 10.1021/jm000240p Nicotinic acetylcholine receptor 2
10936213 10.1046/j.1471-4159.2000.751294.x Acetylcholine receptor subunit beta-like 2 2
- 10.1584/jpestics.31.35 Nicotinic acetylcholine receptor alpha8 subunit 2
11150171 10.1021/jm000240p Unchecked 1
10936213 10.1046/j.1471-4159.2000.751294.x Nicotinic acetylcholine receptor alpha 5 subunit 1
10936213 10.1046/j.1471-4159.2000.751294.x Unchecked 1
- 10.1584/jpestics.31.35 Periplaneta americana 1
- 10.1584/jpestics.31.35 No relevant target 1

Data from ChEMBL 36 via Core Engine