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Compound Detail

CHEMBL2177346

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CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177346
Phase Preclinical
Structure Type MOL
InChI Key GXYMMJJWHHCTCY-NPLJWMOXSA-N
Parent Compound CHEMBL2220922
Active Moiety CHEMBL2220922
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
2.34
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21F3N2O3
MW 346.35
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.43

Activity Summary

Ki 7 meas. best 9.4
EC50 1 meas. best 7.72
IC50 1 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 9.4 8.615 0.4 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.4 9.4 0.4 1
Unchecked
CHEMBL612545
 Ki 8.92 8.92 1.2 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.99 7.99 10.3 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.72 7.72 19.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.65 7.65 22.2 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.38 7.38 41.8 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.07 6.07 852.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.4 nM 9.4 Displacement of [3H]epibatidine from rat alpha4beta2-nAChRs after 4 hrs by scint... 22928944
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 0.4 nM 9.4 Displacement of [3H]epibatidine from rat alpha2beta2-nAChRs after 4 hrs by scint... 22928944
Unchecked Ki = 1.2 nM 8.92 Displacement of [3H]epibatidine from rat alpha4beta2*-nAChRs after 4 hrs by scin... 22928944
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 10.3 nM 7.99 Displacement of [3H]epibatidine from rat alpha3beta2-nAChRs after 4 hrs by scint... 22928944
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 14.8 nM 7.83 Displacement of [3H]epibatidine from rat alpha4beta4-nAChRs after 4 hrs by scint... 22928944
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 19.1 nM 7.72 Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expre... 22928944
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 22.2 nM 7.65 Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR ex... 22928944
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 41.8 nM 7.38 Displacement of [3H]epibatidine from rat alpha2beta4-nAChRs after 4 hrs by scint... 22928944
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 852.1 nM 6.07 Displacement of [3H]epibatidine from rat alpha3beta4-nAChRs after 4 hrs by scint... 22928944

Literature References

PubMed DOI Target Context # Activities
22928944 10.1021/jm3008739 Neuronal acetylcholine receptor; alpha4/beta2 6
22928944 10.1021/jm3008739 Mus musculus 3
22928944 10.1021/jm3008739 Unchecked 3
22928944 10.1021/jm3008739 Neuronal acetylcholine receptor; alpha4/beta4 2
22928944 10.1021/jm3008739 Acetylcholine receptor; alpha1/beta1/delta/gamma 2
22928944 10.1021/jm3008739 Neuronal acetylcholine receptor; alpha2/beta4 1
22928944 10.1021/jm3008739 Neuronal acetylcholine receptor; alpha3/beta2 1
22928944 10.1021/jm3008739 Neuronal acetylcholine receptor; alpha3/beta4 1

Data from ChEMBL 36 via Core Engine