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Compound Detail

CHEMBL433159

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COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2CCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433159
Phase Preclinical
Structure Type MOL
InChI Key NXMMKEXYZVPSRX-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
3.92
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.72
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 C18H23BrFNO2
MW 384.29
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.04

Activity Summary

Ki 6 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.48 8.48 3.3 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.44 7.44 36.4 2
Norepinephrine transporter
CHEMBL304
 Ki 6.71 6.71 196.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 3.33 nM 8.48 Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal hom... 11714608
Sodium-dependent dopamine transporter Ki = 3.33 nM 8.48 Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate 15482938
Sodium-dependent serotonin transporter Ki = 36.4 nM 7.44 Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral ... 11714608
Sodium-dependent serotonin transporter Ki = 36.4 nM 7.44 Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral c... 15482938
Norepinephrine transporter Ki = 196.0 nM 6.71 Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cereb... 11714608
Norepinephrine transporter Ki = 196.0 nM 6.71 Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral ... 15482938

Literature References

PubMed DOI Target Context # Activities
11714608 10.1016/s0960-894x(01)00626-6 Sodium-dependent dopamine transporter 1
11714608 10.1016/s0960-894x(01)00626-6 Sodium-dependent serotonin transporter 1
11714608 10.1016/s0960-894x(01)00626-6 Norepinephrine transporter 1
11714608 10.1016/s0960-894x(01)00626-6 Monoamine transporters; serotonin & dopamine 1
11714608 10.1016/s0960-894x(01)00626-6 Monoamine transporters; Norepinephrine & dopamine 1
15482938 10.1016/j.bmcl.2004.08.049 Sodium-dependent dopamine transporter 1
15482938 10.1016/j.bmcl.2004.08.049 Sodium-dependent serotonin transporter 1
15482938 10.1016/j.bmcl.2004.08.049 Norepinephrine transporter 1
15482938 10.1016/j.bmcl.2004.08.049 Monoamine transporters; serotonin & dopamine 1
15482938 10.1016/j.bmcl.2004.08.049 Monoamine transporters; Norepininephrine & dopamine 1

Data from ChEMBL 36 via Core Engine