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Compound Detail

CHEMBL1391421

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O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1391421
Phase Preclinical
Structure Type MOL
InChI Key ALNDHUQPXHHNON-JXMROGBWSA-N
6
Targets
9
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.7
MW (Da)
1.22
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.50
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 C10H11ClN4O2
MW 254.68
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.23

Activity Summary

IC50 4 meas. best 7.58
Ki 4 meas. best 9.92
EC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholine receptor subunit beta-like 2
CHEMBL2366470
 Ki 9.92 9.92 0.1 1
Soluble acetylcholine receptor
CHEMBL1944497
 Ki 8.77 8.77 1.7 1
Unchecked
CHEMBL612545
 IC50 7.58 7.27 26.0 2
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL5569
 Ki 7.22 7.22 60.0 1
Nicotinic acetylcholine receptor alpha8 subunit
CHEMBL2366437
 EC50 7.14 7.14 72.4 1
Acetylcholine-binding protein
CHEMBL6084
 Ki 7.1 7.1 80.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholine receptor subunit beta-like 2 Ki = 0.12 nM 9.92 Binding affinity to Drosophila brain nicotinic acetylcholine receptor assessed a... 21341671
Soluble acetylcholine receptor Ki = 1.7 nM 8.77 Binding affinity to salt water mollusc Aplysia californica AChBP Y55W mutant ass... 21341671
Unchecked IC50 = 26.0 nM 7.58 Displacement of [3H]alpha-BGT from nAChR in Apis mellifera (honeybee) head homog... -
Neuronal acetylcholine receptor subunit alpha-4 Ki = 60.0 nM 7.22 Binding affinity to recombinant Gallus gallus (chicken) alpha4beta2 nicotinic ac... 21341671
Nicotinic acetylcholine receptor alpha8 subunit EC50 = 72.44 nM 7.14 Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal... -
Acetylcholine-binding protein Ki = 80.0 nM 7.1 Binding affinity to freshwater snail Lymnaea stagnalis AChBP assessed as [3H]EPI... 21341671
Unchecked IC50 = 110.0 nM 6.96 Displacement of [3H]alpha-bungarotoxin from nicotinic acetylcholine receptor in ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.20.49 Acetylcholine receptor subunit alpha 4
- 10.1584/jpestics.25.37 Laodelphax striatellus 3
- 10.1584/jpestics.31.35 Nicotinic acetylcholine receptor alpha8 subunit 2
- 10.1584/jpestics.20.57 Unchecked 2
17199325 10.1021/jf062845l Aphis craccivora 2
21341671 10.1021/jf1019455 Soluble acetylcholine receptor 1
- 10.1271/bbb.56.364 Nephotettix cincticeps 1
- 10.1271/bbb.56.362 Nephotettix cincticeps 1
- 10.1271/bbb.56.1364 Spodoptera litura 1
- 10.1271/bbb.56.1364 Plutella xylostella 1
- 10.1271/bbb.56.1364 Cnaphalocrocis medinalis 1
21341671 10.1021/jf1019455 Acetylcholine receptor subunit beta-like 2 1
21341671 10.1021/jf1019455 Neuronal acetylcholine receptor subunit alpha-4 1
20879794 10.1021/jf102525e Nicotinic acetylcholine receptor alpha8 subunit 1
20879794 10.1021/jf102525e Periplaneta americana 1
33356253 10.1021/acs.jmedchem.0c01536 KB 1
20718435 10.1021/jf101824y Nephotettix cincticeps 1
20718435 10.1021/jf101824y No relevant target 1
17263479 10.1021/jf0623440 Nicotinic acetylcholine receptor alpha8 subunit 1
17263479 10.1021/jf0623440 Periplaneta americana 1

Data from ChEMBL 36 via Core Engine