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Compound Detail

CHEMBL97887

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

Basic Information

ChEMBL ID CHEMBL97887
Phase Preclinical
Structure Type MOL
InChI Key HNVGNUVAMRLMSG-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

338.2
MW (Da)
3.19
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20BrNO2
MW 338.25
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.50

Activity Summary

IC50 4 meas. best 8.77
Ki 3 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 9.52 9.52 0.3 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.77 8.77 1.7 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.74 8.74 1.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.3 8.3 5.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.97 7.97 10.6 1
Norepinephrine transporter
CHEMBL304
 Ki 7.82 7.82 15.3 1
Norepinephrine transporter
CHEMBL304
 IC50 7.43 7.43 37.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 0.3 nM 9.52 Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate 15482938
Sodium-dependent dopamine transporter IC50 = 1.69 nM 8.77 Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5... 7830281
GABA-A receptor; anion channel IC50 = 1.82 nM 8.74 Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... 8411009
Sodium-dependent serotonin transporter Ki = 4.95 nM 8.3 Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral c... 15482938
Sodium-dependent serotonin transporter IC50 = 10.6 nM 7.97 Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0... 7830281
Norepinephrine transporter Ki = 15.3 nM 7.82 Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral ... 15482938
Norepinephrine transporter IC50 = 37.4 nM 7.43 Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhi... 7830281

Literature References

PubMed DOI Target Context # Activities
7830281 10.1021/jm00002a020 Sodium-dependent dopamine transporter 1
7830281 10.1021/jm00002a020 Norepinephrine transporter 1
7830281 10.1021/jm00002a020 Sodium-dependent serotonin transporter 1
7830281 10.1021/jm00002a020 Monoamine transporters; Norepininephrine & dopamine 1
7830281 10.1021/jm00002a020 Monoamine transporters; serotonin & dopamine 1
8411009 10.1021/jm00072a012 GABA-A receptor; anion channel 1
15482938 10.1016/j.bmcl.2004.08.049 Monoamine transporters; Norepininephrine & 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

Data from ChEMBL 36 via Core Engine