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Compound Detail

CHEMBL310650

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COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310650
Phase Preclinical
Structure Type MOL
InChI Key XSYGBVSQKPLETJ-NSKBAKJYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
4.10
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.71
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 C23H25F2NO3
MW 401.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.22

Activity Summary

Ki 8 meas. best 8.53
IC50 6 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.82 8.82 1.5 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.53 8.2 2.9 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.96 6.93 10.9 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.88 6.88 133.0 2
Norepinephrine transporter
CHEMBL304
 Ki 6.57 6.57 269.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.16 6.16 690.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.45 5.45 3530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.5 nM 8.82 In vitro potency for inhibiting [3H]- dopamine uptake was determined 12825932
Sodium-dependent dopamine transporter IC50 = 1.5 nM 8.82 Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat brain 17034144
Sodium-dependent dopamine transporter Ki = 2.94 nM 8.53 Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain 17034144
Sodium-dependent dopamine transporter IC50 = 10.9 nM 7.96 Displacement of [3H]WIN-35428 from monkey dopamine transporter 8027983
Sodium-dependent dopamine transporter IC50 = 10.9 nM 7.96 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter Ki = 13.4 nM 7.87 In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligan... 12825932
Muscarinic acetylcholine receptor M1 Ki = 133.0 nM 6.88 Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzep... 12825932
Muscarinic acetylcholine receptor M1 Ki = 133.0 nM 6.88 Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain 17034144
Norepinephrine transporter Ki = 269.0 nM 6.57 Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radi... 12825932
Norepinephrine transporter Ki = 269.0 nM 6.57 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain 17034144
Sodium-dependent serotonin transporter Ki = 690.0 nM 6.16 Binding affinity towards serotonin transporter using [3H]citalopram as radioliga... 12825932
Sodium-dependent serotonin transporter Ki = 690.0 nM 6.16 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain 17034144
Sodium-dependent serotonin transporter IC50 = 3530.0 nM 5.45 Binding affinity of [3H]citalopram for serotonin transporter in monkey 8027983
Sodium-dependent dopamine transporter IC50 = 13500.0 nM 4.87 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012

Literature References

PubMed DOI Target Context # Activities
12825932 10.1021/jm0300375 Sodium-dependent dopamine transporter 2
9276012 10.1021/jm9703045 Sodium-dependent dopamine transporter 2
17034144 10.1021/jm060762q Sodium-dependent dopamine transporter 2
8027983 10.1021/jm00039a014 Sodium-dependent dopamine transporter 1
8027983 10.1021/jm00039a014 Sodium-dependent serotonin transporter 1
8027983 10.1021/jm00039a014 Monoamine transporters; serotonin & dopamine 1
12825932 10.1021/jm0300375 Sodium-dependent serotonin transporter 1
12825932 10.1021/jm0300375 Norepinephrine transporter 1
12825932 10.1021/jm0300375 Muscarinic acetylcholine receptor M1 1
17034144 10.1021/jm060762q Sodium-dependent serotonin transporter 1
17034144 10.1021/jm060762q Norepinephrine transporter 1
17034144 10.1021/jm060762q Muscarinic acetylcholine receptor M1 1
17034144 10.1021/jm060762q Monoamine transporters; serotonin & dopamine 1
17034144 10.1021/jm060762q Monoamine transporters; Norepininephrine & dopamine 1
17034144 10.1021/jm060762q Unchecked 1

Data from ChEMBL 36 via Core Engine