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Compound Detail

CHEMBL2021580

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COCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2021580
Phase Preclinical
Structure Type MOL
InChI Key CIVPMJLKYXGWQT-KKUMJFAQSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

300.2
MW (Da)
3.51
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.92
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 C15H19Cl2NO
MW 300.23
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.41

Activity Summary

Ki 6 meas. best 9.6
IC50 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.6 9.35 0.3 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 9.4 9.4 0.4 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 9.0 8.75 1.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.8 8.8 1.6 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.8 7.8 15.8 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.3 7.25 50.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.2512 nM 9.6 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter IC50 = 0.3981 nM 9.4 Inhibition of [3H]noradrenalin reuptake at human NET expressed in LLCPK cells by... 20170186
Sodium-dependent serotonin transporter Ki = 0.7943 nM 9.1 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter Ki = 1.0 nM 9.0 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent serotonin transporter IC50 = 1.585 nM 8.8 Inhibition of [3H]serotonin reuptake at human SERT expressed in LLCPK cells by s... 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 dopamine transporter IC50 = 15.85 nM 7.8 Inhibition of [3H]dopamine reuptake at human DAT expressed in LLCPK cells by sci... 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 dopamine transporter Ki = 63.1 nM 7.2 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 Sodium-dependent dopamine transporter 3
20170186 10.1021/jm901818u Sodium-dependent noradrenaline transporter 3
20170186 10.1021/jm901818u Sodium-dependent serotonin transporter 3

Data from ChEMBL 36 via Core Engine