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Compound Detail

CHEMBL21859

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

Basic Information

ChEMBL ID CHEMBL21859
Phase Preclinical
Structure Type MOL
InChI Key XSYGBVSQKPLETJ-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
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 7.89
IC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.82 8.68 1.5 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.89 7.78 12.9 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.88 6.7 133.0 2
Norepinephrine transporter
CHEMBL304
 Ki 6.57 6.445 269.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.16 5.96 690.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1.5 nM 8.82 Inhibition of [3H]DA uptake in rat synaptosomes 11965364
Rattus norvegicus IC50 = 2.9 nM 8.54 Inhibition of [3H]DA uptake in rat synaptosomes 11965364
Sodium-dependent dopamine transporter Ki = 12.9 nM 7.89 Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT ... 11965364
Sodium-dependent dopamine transporter Ki = 21.3 nM 7.67 Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT ... 11965364
Muscarinic acetylcholine receptor M1 Ki = 133.0 nM 6.88 Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine... 11965364
Norepinephrine transporter Ki = 269.0 nM 6.57 Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transport... 11965364
Muscarinic acetylcholine receptor M1 Ki = 302.0 nM 6.52 Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine... 11965364
Norepinephrine transporter Ki = 474.0 nM 6.32 Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transport... 11965364
Sodium-dependent serotonin transporter Ki = 690.0 nM 6.16 Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in... 11965364
Sodium-dependent serotonin transporter Ki = 1750.0 nM 5.76 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