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Compound Detail

CHEMBL1790051

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COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1790051
Phase Preclinical
Structure Type MOL
InChI Key LTKIILYBJZQLLW-QNIIYNMLSA-N
Parent Compound CHEMBL83729
Active Moiety CHEMBL83729
11
Targets
99
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

259.4
MW (Da)
2.43
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.76
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 C16H22ClNO2
MW 295.81
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.65

Activity Summary

IC50 71 meas. best 7.68
Ki 28 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.68 6.3633 21.0 3
Sodium-dependent dopamine transporter
CHEMBL2986
 IC50 7.66 6.79 22.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.66 6.9379 22.0 29
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.64 7.64 22.9 1
Unchecked
CHEMBL612545
 IC50 7.64 7.64 23.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.64 7.2471 23.0 7
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.48 6.99 33.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.48 7.109 33.0 10
Rattus norvegicus
CHEMBL376
 Ki 7.43 7.095 37.2 2
Norepinephrine transporter
CHEMBL304
 Ki 7.43 6.8025 37.2 4
Bos taurus
CHEMBL613489
 IC50 6.88 6.28 133.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.76 6.75 172.8 4
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.75 6.745 178.0 2
Rattus norvegicus
CHEMBL376
 IC50 6.43 6.43 373.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.26 6.255 550.0 2
Norepinephrine transporter
CHEMBL304
 IC50 6.04 6.0073 920.0 11
Unchecked
CHEMBL612545
 Ki 6.04 6.005 920.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.04 6.04 920.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.71 5.6627 1960.0 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 21.0 nM 7.68 Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monk... 9276012
Sodium-dependent dopamine transporter IC50 = 22.0 nM 7.66 Inhibition of [3H]cocaine binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 22.0 nM 7.66 Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine... 2362282
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 r... 8411004
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Inhibitory concentration required to inhibit dopamine transporter DAT was determ... 14711303
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by disp... 12190324
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter 8164265
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter 1552510
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 In vitro inhibitory activity against radioligand [3H]-WN 35,428 binding to dopam... 9397165
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine ... 12672245
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to ... 8071935
GABA-A receptor; anion channel IC50 = 22.91 nM 7.64 Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... 8411009
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Inhibition of [3H]WIN-35428 binding to Dopamine transporter 8863789
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine tr... 9934496
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Inhibitory activity against Dopamine transporter using 0.5 nM [3H]WIN-35428 as r... 9111298
Unchecked IC50 = 23.0 nM 7.64 Binding affinity of compound towards dopamine transporter determined using [3H]W... 15828814
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Displacement of [3H]WIN-35428 from human DAT 16854064
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Displacement of [3H]WIN-35428 from DAT 18556210
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5... 7830281

Literature References

PubMed DOI Target Context # Activities
1552510 10.1021/jm00084a001 Sodium-dependent dopamine transporter 14
9526561 10.1021/jm970025h Sodium-dependent dopamine transporter 5
12723940 10.1021/jm030092d Rattus norvegicus 5
8863789 10.1021/jm960515u Norepinephrine transporter 4
8863789 10.1021/jm960515u Sodium-dependent serotonin transporter 4
8691489 10.1021/jm9508797 Sodium-dependent dopamine transporter 3
15828814 10.1021/jm040185a Unchecked 3
7966147 10.1021/jm00049a004 Sodium-dependent dopamine transporter 3
12190324 10.1021/jm020098n Norepinephrine transporter 2
12190324 10.1021/jm020098n Sodium-dependent serotonin transporter 2
9632375 10.1021/jm9705061 Sodium-dependent dopamine transporter 2
9276012 10.1021/jm9703045 Sodium-dependent dopamine transporter 2
2362282 10.1021/jm00169a036 Sodium-dependent dopamine transporter 2
10966747 10.1021/jm000141b Sodium-dependent dopamine transporter 2
2362282 10.1021/jm00169a036 Bos taurus 2
9276012 10.1021/jm9703045 Monoamine transporters; serotonin & dopamine 2
7830281 10.1021/jm00002a020 Sodium-dependent serotonin transporter 2
7830281 10.1021/jm00002a020 Norepinephrine transporter 2
7830281 10.1021/jm00002a020 Sodium-dependent dopamine transporter 2
8941387 10.1021/jm960507d Sodium-dependent dopamine transporter 2

Data from ChEMBL 36 via Core Engine