Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL281388

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281388
Phase Preclinical
Structure Type MOL
InChI Key FRGNNZYHLRTEQP-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
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 7.78
IC50 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.74 8.59 1.8 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.78 7.68 16.8 2
Norepinephrine transporter
CHEMBL304
 Ki 6.2 6.095 629.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.73 5.725 1860.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.73 5.58 1850.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1.8 nM 8.74 Inhibition of [3H]DA uptake in rat synaptosomes 11965364
Rattus norvegicus IC50 = 3.6 nM 8.44 Inhibition of [3H]DA uptake in rat synaptosomes 11965364
Sodium-dependent dopamine transporter Ki = 16.8 nM 7.78 Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT ... 11965364
Sodium-dependent dopamine transporter Ki = 26.2 nM 7.58 Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT ... 11965364
Norepinephrine transporter Ki = 629.0 nM 6.2 Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transport... 11965364
Norepinephrine transporter Ki = 1020.0 nM 5.99 Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transport... 11965364
Muscarinic acetylcholine receptor M1 Ki = 1860.0 nM 5.73 Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine... 11965364
Sodium-dependent serotonin transporter Ki = 1850.0 nM 5.73 Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in... 11965364
Muscarinic acetylcholine receptor M1 Ki = 1890.0 nM 5.72 Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine... 11965364
Sodium-dependent serotonin transporter Ki = 3740.0 nM 5.43 Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in... 11965364

Literature References

PubMed DOI Target Context # Activities
11965364 10.1016/s0960-894x(02)00155-5 Sodium-dependent dopamine transporter 2
11965364 10.1016/s0960-894x(02)00155-5 Rattus norvegicus 2
11965364 10.1016/s0960-894x(02)00155-5 Sodium-dependent serotonin transporter 2
11965364 10.1016/s0960-894x(02)00155-5 Norepinephrine transporter 2
11965364 10.1016/s0960-894x(02)00155-5 Muscarinic acetylcholine receptor M1 2
11965364 10.1016/s0960-894x(02)00155-5 Monoamine transporters; serotonin & dopamine 1
11965364 10.1016/s0960-894x(02)00155-5 Monoamine transporters; Norepininephrine & dopamine 1
11965364 10.1016/s0960-894x(02)00155-5 Unchecked 1

Data from ChEMBL 36 via Core Engine