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Compound Detail

CHEMBL382845

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O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382845
Phase Preclinical
Structure Type MOL
InChI Key SYZZNDUHVRATSW-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.36
ALogP
3
HBA
1
HBD
34.0
PSA (Ų)
0.87
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 C17H17FN2O
MW 284.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.59

Activity Summary

Ki 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.8 6.8 157.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.38 5.945 420.0 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 6.09 6.09 820.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.48 5.48 3300.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.09 5.09 8100.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 4.92 4.92 12000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 157.0 nM 6.8 Selectivity for rat alpha-4-beta-2 nACHR over alpha3beta4 nACHR expressed in hum... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 420.0 nM 6.38 Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 820.0 nM 6.09 Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 3100.0 nM 5.51 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR 16640326
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3300.0 nM 5.48 Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 8100.0 nM 5.09 Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 12000.0 nM 4.92 Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 66000.0 nM 4.18 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in human HE... 16640326

Literature References

PubMed DOI Target Context # Activities
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha4/beta2 2
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha2/beta2 1
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha2/beta4 1
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha3/beta2 1
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha3/beta4 1
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha4/beta4 1
16640326 10.1021/jm051196m Unchecked 1

Data from ChEMBL 36 via Core Engine