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Compound Detail

CHEMBL598202

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FC(F)(F)COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598202
Phase Preclinical
Structure Type MOL
InChI Key VTIJRYTVJGTTAJ-OUJBWJOFSA-N
3
Targets
6
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names

Molecular Properties

340.2
MW (Da)
3.66
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14Cl2F3NO
MW 340.17
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.23

Activity Summary

Ki 6 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.9 8.075 1.3 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.4 7.43 4.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.3 6.75 50.1 2

Pharmacokinetic Data

Parameter Value Units Species
CL 42.0 mL.min-1.kg-1 Rattus norvegicus
CL 42.0 mL.min-1.kg-1 Rattus norvegicus
F 41.0 % Rattus norvegicus
F 41.0 % Rattus norvegicus
Fu 0.006 - Rattus norvegicus
Fu 0.006 - Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
Vd 3.2 L.kg-1 Rattus norvegicus
Vd 3.2 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 1.259 nM 8.9 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter Ki = 3.981 nM 8.4 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent dopamine transporter Ki = 50.12 nM 7.3 Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... 20170186
Sodium-dependent serotonin transporter Ki = 56.23 nM 7.25 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter Ki = 346.74 nM 6.46 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent dopamine transporter Ki = 630.96 nM 6.2 Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... 20170186

Literature References

PubMed DOI Target Context # Activities
20170186 10.1021/jm901818u Rattus norvegicus 8
20170186 10.1021/jm901818u ADMET 2
20170186 10.1021/jm901818u Sodium-dependent dopamine transporter 2
20170186 10.1021/jm901818u Sodium-dependent noradrenaline transporter 2
20170186 10.1021/jm901818u Sodium-dependent serotonin transporter 2
20170186 10.1021/jm901818u Brain 2

Data from ChEMBL 36 via Core Engine