Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL96201

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96201
Phase Preclinical
Structure Type MOL
InChI Key HGYQMXVUXJSHPG-AWEZNQCLSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
2.49
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O
MW 240.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.41

Activity Summary

Ki 9 meas. best 10.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.34 10.34 0.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.85 9.85 0.1 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.66 9.66 0.2 1
Unchecked
CHEMBL612545
 Ki 8.96 8.96 1.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.3 8.3 5.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.21 8.21 6.2 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.44 7.44 36.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.89 5.89 1300.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.046 nM 10.34 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat br... 9873625
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.14 nM 9.85 Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell... 24047231
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.22 nM 9.66 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 24047231
Unchecked Ki = 1.1 nM 8.96 Displacement of [3H]epibatidine from nAChR in rat forebrain 24047231
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 5.0 nM 8.3 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 6.2 nM 8.21 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 36.0 nM 7.44 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1300.0 nM 5.89 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor subunit alpha-7 Ki = 11000.0 nM 4.96 Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells ... 24047231

Literature References

PubMed DOI Target Context # Activities
24047231 10.1021/jm4008455 Unchecked 2
9873625 10.1016/s0960-894x(98)00504-6 Neuronal acetylcholine receptor; alpha4/beta2 1
9873625 10.1016/s0960-894x(98)00504-6 Mus musculus 1
9873625 10.1016/s0960-894x(98)00504-6 IMR-32 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor subunit alpha-7 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha4/beta4 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha4/beta2 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha3/beta4 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha3/beta2 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha2/beta4 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha2/beta2 1

Data from ChEMBL 36 via Core Engine