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Compound Detail

CHEMBL2177345

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FCC[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 CHEMBL2177345
Phase Preclinical
Structure Type MOL
InChI Key POOAXPWKQOIRAX-NPLJWMOXSA-N
Parent Compound CHEMBL2220468
Active Moiety CHEMBL2220468
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.29
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20F4N2O3
MW 364.34
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.18

Activity Summary

Ki 7 meas. best 9.7
EC50 1 meas. best 7.95
IC50 1 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.7 9.7 0.2 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 9.4 8.405 0.4 2
Unchecked
CHEMBL612545
 Ki 9.05 9.05 0.9 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.21 8.21 6.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.99 7.99 10.2 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.95 7.95 11.3 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.86 6.86 137.6 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.49 5.49 3224.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.2 nM 9.7 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 = 0.9 nM 9.05 Displacement of [3H]epibatidine from rat alpha4beta2*-nAChRs after 4 hrs by scin... 22928944
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 6.1 nM 8.21 Displacement of [3H]epibatidine from rat alpha3beta2-nAChRs after 4 hrs by scint... 22928944
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 10.2 nM 7.99 Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR ex... 22928944
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 11.3 nM 7.95 Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expre... 22928944
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 39.1 nM 7.41 Displacement of [3H]epibatidine from rat alpha4beta4-nAChRs after 4 hrs by scint... 22928944
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 137.6 nM 6.86 Displacement of [3H]epibatidine from rat alpha2beta4-nAChRs after 4 hrs by scint... 22928944
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3224.0 nM 5.49 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 5
22928944 10.1021/jm3008739 Unchecked 4
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 Liver 2
22928944 10.1021/jm3008739 Liver microsomes 2
22928944 10.1021/jm3008739 Neuronal acetylcholine receptor; alpha2/beta4 1
22928944 10.1021/jm3008739 Neuronal acetylcholine receptor; alpha3/beta4 1
22928944 10.1021/jm3008739 Neuronal acetylcholine receptor; alpha3/beta2 1

Data from ChEMBL 36 via Core Engine