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Compound Detail

CHEMBL3086995

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Fc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086995
Phase Preclinical
Structure Type MOL
InChI Key VEPRZVRBPWNJOZ-INIZCTEOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.50
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.88
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 C17H14F2N2O
MW 300.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.67

Activity Summary

Ki 8 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.3 10.3 0.1 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.2 10.2 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.28 9.28 0.5 1
Unchecked
CHEMBL612545
 Ki 9.14 9.14 0.7 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.33 8.33 4.7 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.64 7.64 23.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.27 6.27 540.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.05 nM 10.3 Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell... 24047231
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.063 nM 10.2 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.52 nM 9.28 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 24047231
Unchecked Ki = 0.73 nM 9.14 Displacement of [3H]epibatidine from nAChR in rat forebrain 24047231
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 4.7 nM 8.33 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 23.0 nM 7.64 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 540.0 nM 6.27 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1800.0 nM 5.75 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
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