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Compound Detail

CHEMBL428704

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CC(C)OC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428704
Phase Preclinical
Structure Type MOL
InChI Key VQGZQBKAHKWBNQ-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.87
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.61
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 C25H29F2NO3
MW 429.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.06

Activity Summary

Ki 8 meas. best 7.63
IC50 2 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.21 8.19 6.2 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.63 7.47 23.3 2
Norepinephrine transporter
CHEMBL304
 Ki 6.19 5.945 642.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.57 5.345 2680.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.92 4.89 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 6.2 nM 8.21 Inhibition of [3H]DA uptake in rat synaptosomes 11965364
Rattus norvegicus IC50 = 6.8 nM 8.17 Inhibition of [3H]DA uptake in rat synaptosomes 11965364
Sodium-dependent dopamine transporter Ki = 23.3 nM 7.63 Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT ... 11965364
Sodium-dependent dopamine transporter Ki = 49.1 nM 7.31 Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT ... 11965364
Norepinephrine transporter Ki = 642.0 nM 6.19 Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transport... 11965364
Norepinephrine transporter Ki = 1990.0 nM 5.7 Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transport... 11965364
Muscarinic acetylcholine receptor M1 Ki = 2680.0 nM 5.57 Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine... 11965364
Muscarinic acetylcholine receptor M1 Ki = 7640.0 nM 5.12 Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine... 11965364
Sodium-dependent serotonin transporter Ki = 12000.0 nM 4.92 Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in... 11965364
Sodium-dependent serotonin transporter Ki = 13800.0 nM 4.86 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