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Compound Detail

CHEMBL5571457

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CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)c(F)c1)NC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5571457
Phase Preclinical
Structure Type MOL
InChI Key JWBACCHTZDUJCB-IOASZLSFSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
5.24
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F4N
MW 327.37
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.32

Activity Summary

IC50 5 meas. best 6.2
Ki 5 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.2 7.2 63.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.28 6.28 520.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.24 6.24 570.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 6.2 6.2 630.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.0 6.0 1000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 5.98 5.98 1050.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 5.6 5.575 2511.9 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.55 5.55 2800.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 5.39 5.39 4050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 63.0 nM 7.2 Displacement of [3H]-epibatidine from sigma2 receptor (unknown origin) 38151460
D(3) dopamine receptor Ki = 520.0 nM 6.28 Displacement of [3H]-epibatidine from dopamine D3 receptor (unknown origin) 38151460
D(2) dopamine receptor Ki = 570.0 nM 6.24 Displacement of [3H]-epibatidine from dopamine D2 receptor (unknown origin) 38151460
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 630.0 nM 6.2 Antagonist activity at human alpha7 nAChR expressed in HEK293 cells assessed as ... 38151460
D(4) dopamine receptor Ki = 1000.0 nM 6.0 Displacement of [3H]-epibatidine from dopamine D4 receptor (unknown origin) 38151460
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 1050.0 nM 5.98 Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assesse... 38151460
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 2511.89 nM 5.6 Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e... 38151460
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 2800.0 nM 5.55 Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e... 38151460
Muscarinic acetylcholine receptor M2 Ki = 2800.0 nM 5.55 Displacement of [3H]-epibatidine from M2 receptor (unknown origin) 38151460
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 4050.0 nM 5.39 Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assesse... 38151460

Literature References

PubMed DOI Target Context # Activities
38151460 10.1021/acs.jmedchem.3c01758 Neuronal acetylcholine receptor; alpha3/beta4 7
38151460 10.1021/acs.jmedchem.3c01758 Unchecked 3
38151460 10.1021/acs.jmedchem.3c01758 Neuronal acetylcholine receptor subunit alpha-7 2
38151460 10.1021/acs.jmedchem.3c01758 Neuronal acetylcholine receptor; alpha4/beta2 2
38151460 10.1021/acs.jmedchem.3c01758 Sigma intracellular receptor 2 1
38151460 10.1021/acs.jmedchem.3c01758 D(2) dopamine receptor 1
38151460 10.1021/acs.jmedchem.3c01758 D(3) dopamine receptor 1
38151460 10.1021/acs.jmedchem.3c01758 D(4) dopamine receptor 1
38151460 10.1021/acs.jmedchem.3c01758 Muscarinic acetylcholine receptor M2 1
38151460 10.1021/acs.jmedchem.3c01758 Alpha-2A adrenergic receptor 1
38151460 10.1021/acs.jmedchem.3c01758 Alpha-2C adrenergic receptor 1
38151460 10.1021/acs.jmedchem.3c01758 Sigma non-opioid intracellular receptor 1 1
38151460 10.1021/acs.jmedchem.3c01758 Muscarinic acetylcholine receptor M4 1
38151460 10.1021/acs.jmedchem.3c01758 Sodium-dependent dopamine transporter 1
38151460 10.1021/acs.jmedchem.3c01758 GABA-A receptor; anion channel 1
38151460 10.1021/acs.jmedchem.3c01758 Neuronal acetylcholine receptor; alpha2/beta4 1

Data from ChEMBL 36 via Core Engine