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Compound Detail

CHEMBL274525

ABT-418
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Cc1cc([C@@H]2CCCN2C)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274525
Name ABT-418
Phase Preclinical
Structure Type MOL
InChI Key ILLGYRJAYAAAEW-QMMMGPOBSA-N
11
Targets
39
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

166.2
MW (Da)
1.75
ALogP
3
HBA
0
HBD
29.3
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 C9H14N2O
MW 166.22
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.10

Activity Summary

EC50 17 meas. best 6.42
Ki 16 meas. best 8.52
IC50 6 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.52 8.0357 3.0 7
Unchecked
CHEMBL612545
 Ki 8.52 8.45 3.0 2
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 8.38 8.0133 4.2 3
Unchecked
CHEMBL612545
 IC50 7.43 7.43 37.0 1
Neuronal acetylcholine receptor
CHEMBL2094110
 IC50 7.28 7.265 53.0 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 IC50 7.21 7.21 62.0 1
Rattus norvegicus
CHEMBL376
 EC50 6.42 6.42 380.0 1
Unchecked
CHEMBL612545
 EC50 5.96 5.075 1100.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.92 5.92 1200.0 3
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.39 5.39 4050.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 EC50 5.22 5.11 6000.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 4.97 4.97 10600.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 4.36 4.345 44000.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.19 4.19 64000.0 1
IMR-32
CHEMBL614585
 EC50 4.19 4.19 64000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 1.2 % Canis lupus familiaris
T1/2 3.0 hr Canis lupus familiaris
T1/2 0.21 hr Canis lupus familiaris
T1/2 0.7883 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.0 nM 8.52 Displacement of [3H](-)-cytisine from rat brain nicotinic acetylcholine receptor... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 3.0 nM 8.52 Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displaceme... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 4.0 nM 8.4 Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor... 16078832
Unchecked Ki = 4.2 nM 8.38 Binding affinity at CCR was determined by displacement of [3H]cytisine from rat ... 7909335
Neuronal acetylcholine receptor Ki = 4.2 nM 8.38 Binding affinity value obtained by measuring the displacement of radioligand [3H... 9022806
Neuronal acetylcholine receptor Ki = 4.2 nM 8.38 Tested for neuronal nicotinic acetylcholine receptor (nAChR) binding in a whole ... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 7.4 nM 8.13 Displacement of [3H]epibatidine from rat alpha4beta2 nACHR 22148173
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 7.89 nM 8.1 Binding potency for Nicotinic acetylcholine receptor alpha4-beta2 (rat brain) 9435889
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 20.0 nM 7.7 Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes... 20932609
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 20.0 nM 7.7 Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane 18644719
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 20.0 nM 7.7 Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine ... 15501049
Unchecked IC50 = 37.0 nM 7.43 Inhibitory concentration required for in vitro binding affinity to Nicotinic ace... -
Neuronal acetylcholine receptor IC50 = 53.0 nM 7.28 Inhibitory concentration required for in vitro binding affinity to cholinergic c... -
Neuronal acetylcholine receptor Ki = 52.9 nM 7.28 In vitro binding affinity to neuronal nAChRs was determined by measuring the dis... 7799396
Neuronal acetylcholine receptor IC50 = 56.0 nM 7.25 In vitro displacement of [3H]methylcarbamylcholine from nicotinic acetylcholine ... 10585207
Neuronal acetylcholine receptor; alpha3/beta2 IC50 = 62.0 nM 7.21 Inhibitory concentration required for in vitro binding affinity to Nicotinic ace... -
Rattus norvegicus EC50 = 380.0 nM 6.42 Compound was evaluated for functional potencies and efficacies at rat nAChR subt... 9435889
Unchecked EC50 = 1100.0 nM 5.96 Agonist activity at nAChR in rat striatal synaptosomes assessed as [3H]dopamine ... 33120080
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1200.0 nM 5.92 Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylchol... 15501049
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1200.0 nM 5.92 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat cortical membr... 18644719

Literature References

PubMed DOI Target Context # Activities
9435889 10.1021/jm970377o Unchecked 5
9435889 10.1021/jm970377o Neuronal acetylcholine receptor; alpha4/beta2 4
- 10.1016/S0960-894X(97)00347-8 Rattus norvegicus 4
7909335 10.1021/jm00034a002 Unchecked 4
9022806 10.1021/jm960233u Mus musculus 4
9435889 10.1021/jm970377o Neuronal acetylcholine receptor subunit alpha-7 3
- 10.1016/S0960-894X(97)10080-4 Unchecked 2
- 10.1016/S0960-894X(97)10080-4 Neuronal acetylcholine receptor; alpha4/beta2 2
- 10.1016/S0960-894X(97)00347-8 Xenopus sp. 2
9022806 10.1021/jm960233u Canis familiaris 2
9022806 10.1021/jm960233u IMR-32 2
- 10.1016/S0960-894X(97)10080-4 Rattus norvegicus 2
33120080 10.1016/j.bmc.2020.115820 Unchecked 2
- 10.1016/S0960-894X(97)10080-4 Acetylcholine receptor subunit alpha 2
7799396 10.1021/jm00052a005 Neuronal acetylcholine receptor 2
- 10.1016/S0960-894X(97)00347-8 Mus musculus 2
9435889 10.1021/jm970377o Acetylcholine receptor 2
10585207 10.1021/jm9910627 Unchecked 1
10585207 10.1021/jm9910627 Muscarinic acetylcholine receptor 1
9435889 10.1021/jm970377o Acetylcholine receptor subunit delta 1

Data from ChEMBL 36 via Core Engine