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Compound Detail

CHEMBL317362

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

Basic Information

ChEMBL ID CHEMBL317362
Phase Preclinical
Structure Type MOL
InChI Key FRGNNZYHLRTEQP-QZNJRLLKSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.49
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.65
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 C24H27F2NO3
MW 415.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.03

Activity Summary

Ki 8 meas. best 8.16
IC50 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.74 8.74 1.8 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.16 7.975 6.9 2
Norepinephrine transporter
CHEMBL304
 Ki 6.2 6.2 629.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.73 5.73 1850.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.72 5.72 1890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.8 nM 8.74 In vitro potency for inhibiting [3H]- dopamine uptake was determined 12825932
Sodium-dependent dopamine transporter IC50 = 1.8 nM 8.74 Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat brain 17034144
Sodium-dependent dopamine transporter Ki = 6.87 nM 8.16 Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain 17034144
Sodium-dependent dopamine transporter Ki = 16.4 nM 7.79 In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligan... 12825932
Norepinephrine transporter Ki = 629.0 nM 6.2 Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radi... 12825932
Norepinephrine transporter Ki = 629.0 nM 6.2 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain 17034144
Sodium-dependent serotonin transporter Ki = 1850.0 nM 5.73 Binding affinity towards serotonin transporter using [3H]citalopram as radioliga... 12825932
Sodium-dependent serotonin transporter Ki = 1850.0 nM 5.73 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain 17034144
Muscarinic acetylcholine receptor M1 Ki = 1890.0 nM 5.72 Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzep... 12825932
Muscarinic acetylcholine receptor M1 Ki = 1890.0 nM 5.72 Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain 17034144

Literature References

PubMed DOI Target Context # Activities
12825932 10.1021/jm0300375 Sodium-dependent dopamine transporter 2
17034144 10.1021/jm060762q Sodium-dependent dopamine transporter 2
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