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Compound Detail

CHEMBL5569258

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CC1=CC[C@@H]2C[C@H]1[C@H](c1cc(F)cc(F)c1)NC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569258
Phase Preclinical
Structure Type MOL
InChI Key FUJCLFTZQQVDRV-WQVCFCJDSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
4.36
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21F2N
MW 277.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.45

Activity Summary

IC50 5 meas. best 6.2
Ki 5 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.64 6.64 230.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 6.2 6.2 630.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.09 6.09 810.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 5.84 5.84 1460.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 5.72 5.72 1910.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 5.5 5.485 3162.3 2
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 5.35 5.35 4500.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.35 5.35 4500.0 1
Unchecked
CHEMBL612545
 Ki 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 230.0 nM 6.64 Displacement of [3H]-epibatidine from dopamine transporter (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
Sigma intracellular receptor 2 Ki = 810.0 nM 6.09 Displacement of [3H]-epibatidine from sigma2 receptor (unknown origin) 38151460
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 1460.0 nM 5.84 Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assesse... 38151460
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 1910.0 nM 5.72 Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assesse... 38151460
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 3162.28 nM 5.5 Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e... 38151460
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 3400.0 nM 5.47 Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e... 38151460
Sigma non-opioid intracellular receptor 1 Ki = 4500.0 nM 5.35 Displacement of [3H]-epibatidine from sigma1 receptor (unknown origin) 38151460
GABA-A receptor; anion channel Ki = 4500.0 nM 5.35 Displacement of [3H]-epibatidine from GABA-A (unknown origin) 38151460
Unchecked Ki = 4800.0 nM 5.32 Displacement of [3H]-epibatidine from benzodiazepine receptor (unknown origin) 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 non-opioid intracellular receptor 1 1
38151460 10.1021/acs.jmedchem.3c01758 Sigma intracellular receptor 2 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 Alpha-2A adrenergic receptor 1
38151460 10.1021/acs.jmedchem.3c01758 Alpha-2C adrenergic receptor 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 Muscarinic acetylcholine receptor M4 1
38151460 10.1021/acs.jmedchem.3c01758 Neuronal acetylcholine receptor; alpha2/beta4 1

Data from ChEMBL 36 via Core Engine