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Compound Detail

CHEMBL596809

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

Basic Information

ChEMBL ID CHEMBL596809
Phase Preclinical
Structure Type MOL
InChI Key RMFDASBXQBLDIL-OUJBWJOFSA-N
4
Targets
10
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names

Molecular Properties

272.2
MW (Da)
2.73
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15Cl2NO
MW 272.17
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.52

Activity Summary

Ki 10 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.13 9.0233 0.7 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.76 8.5333 1.7 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.75 8.75 1.8 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.25 7.0933 56.2 3

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
CL 3.8 mL.min-1.g-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Homo sapiens
F 94.0 % Rattus norvegicus
Fu 0.027 - Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus
Vd 2.9 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 = 0.7413 nM 9.13 Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce... 20170186
Sodium-dependent serotonin transporter Ki = 0.7586 nM 9.12 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent serotonin transporter Ki = 1.514 nM 8.82 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter Ki = 1.738 nM 8.76 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent serotonin transporter Ki = 1.778 nM 8.75 Displacement of [3H]citalopram from rat cortex SERT by filtration binding assay 20170186
Sodium-dependent noradrenaline transporter Ki = 3.162 nM 8.5 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent noradrenaline transporter Ki = 4.571 nM 8.34 Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in ... 20170186
Sodium-dependent dopamine transporter Ki = 56.23 nM 7.25 Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... 20170186
Sodium-dependent dopamine transporter Ki = 85.11 nM 7.07 Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in L... 20170186
Sodium-dependent dopamine transporter Ki = 109.65 nM 6.96 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 4
20170186 10.1021/jm901818u Sodium-dependent serotonin transporter 4
20170186 10.1021/jm901818u Sodium-dependent dopamine transporter 3
20170186 10.1021/jm901818u Sodium-dependent noradrenaline transporter 3
20170186 10.1021/jm901818u Liver microsomes 2
20170186 10.1021/jm901818u Unchecked 2
20170186 10.1021/jm901818u ADMET 1
20170186 10.1021/jm901818u Cytochrome P450 3A4 1
20170186 10.1021/jm901818u Cytochrome P450 2D6 1
20170186 10.1021/jm901818u Cytochrome P450 2C19 1
20170186 10.1021/jm901818u Cytochrome P450 2C9 1
20170186 10.1021/jm901818u Cytochrome P450 1A2 1
20170186 10.1021/jm901818u Brain 1

Data from ChEMBL 36 via Core Engine