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Compound Detail

CHEMBL87031

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COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87031
Phase Preclinical
Structure Type MOL
InChI Key AMIHUYQKNJHXPT-UHFFFAOYSA-N
7
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

328.2
MW (Da)
3.73
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.77
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 C16H19Cl2NO2
MW 328.24
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.20

Activity Summary

IC50 24 meas. best 9.42
Ki 2 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 9.42 9.095 0.4 8
Sodium-dependent dopamine transporter
CHEMBL5032
 IC50 9.42 9.19 0.4 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.1 9.1 0.8 1
Unchecked
CHEMBL612545
 IC50 9.1 9.1 0.8 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.7 7.984 2.0 10
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 8.5 8.5 3.1 1
Unchecked
CHEMBL612545
 Ki 8.5 8.125 3.1 2
Norepinephrine transporter
CHEMBL304
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.38 nM 9.42 Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mu... 11472216
Sodium-dependent dopamine transporter IC50 = 0.38 nM 9.42 Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... 10206550
Sodium-dependent dopamine transporter IC50 = 0.4 nM 9.4 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... 10956207
Sodium-dependent dopamine transporter IC50 = 0.4 nM 9.4 inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 0.79 nM 9.1 Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5... 7830281
Unchecked IC50 = 0.79 nM 9.1 Binding affinity of compound towards dopamine transporter determined using [3H]W... 15828814
Sodium-dependent dopamine transporter IC50 = 1.1 nM 8.96 Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... 10206550
Sodium-dependent dopamine transporter IC50 = 1.1 nM 8.96 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... 10956207
Sodium-dependent dopamine transporter IC50 = 1.09 nM 8.96 inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 1.09 nM 8.96 Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl es... 8464040
Sodium-dependent dopamine transporter IC50 = 1.09 nM 8.96 Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mu... 11472216
Sodium-dependent serotonin transporter IC50 = 2.0 nM 8.7 Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus ... 10956207
Sodium-dependent dopamine transporter IC50 = 2.0 nM 8.7 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... 10956207
Sodium-dependent serotonin transporter IC50 = 2.47 nM 8.61 Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monk... 9276012
Sodium-dependent serotonin transporter IC50 = 2.47 nM 8.61 Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Mac... 11472216
Sodium-dependent serotonin transporter IC50 = 2.47 nM 8.61 Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus... 8464040
Sodium-dependent serotonin transporter IC50 = 2.5 nM 8.6 Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolg... 10206550
Sodium-dependent serotonin transporter IC50 = 3.13 nM 8.5 Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0... 7830281
Unchecked Ki = 3.13 nM 8.5 Binding affinity towards serotonin transporter determined using [3H]paroxetine a... 15828814
Norepinephrine transporter IC50 = 17.96 nM 7.75 Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhi... 7830281

Literature References

PubMed DOI Target Context # Activities
15828814 10.1021/jm040185a Unchecked 3
10956207 10.1021/jm000191g Sodium-dependent dopamine transporter 3
10956207 10.1021/jm000191g Sodium-dependent serotonin transporter 3
10956207 10.1021/jm000191g Monoamine transporters; serotonin & dopamine 3
9276012 10.1021/jm9703045 Sodium-dependent dopamine transporter 2
11472216 10.1021/jm0101242 Monoamine transporters; serotonin & dopamine 2
11472216 10.1021/jm0101242 Sodium-dependent serotonin transporter 2
11472216 10.1021/jm0101242 Sodium-dependent dopamine transporter 2
9276012 10.1021/jm9703045 Monoamine transporters; serotonin & dopamine 2
9276012 10.1021/jm9703045 Sodium-dependent serotonin transporter 2
10206550 10.1016/s0960-894x(99)00098-0 Sodium-dependent dopamine transporter 2
10206550 10.1016/s0960-894x(99)00098-0 Sodium-dependent serotonin transporter 2
7830281 10.1021/jm00002a020 Monoamine transporters; serotonin & dopamine 1
7830281 10.1021/jm00002a020 Monoamine transporters; Norepininephrine & dopamine 1
8464040 10.1021/jm00059a010 Sodium-dependent dopamine transporter 1
8464040 10.1021/jm00059a010 Sodium-dependent serotonin transporter 1
8464040 10.1021/jm00059a010 Unchecked 1
7830281 10.1021/jm00002a020 Sodium-dependent serotonin transporter 1
7830281 10.1021/jm00002a020 Norepinephrine transporter 1
7830281 10.1021/jm00002a020 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine