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Compound Detail

CHEMBL597000

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Cc1csc(C[C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597000
Phase Preclinical
Structure Type MOL
InChI Key PYIBCEOJEPANCH-MKBNYLNASA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
4.09
ALogP
3
HBA
1
HBD
24.9
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 C16H16Cl2N2S
MW 339.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.58

Activity Summary

Ki 6 meas. best 10.1
IC50 3 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 10.1 9.9 0.1 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 9.9 9.7 0.1 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 9.6 9.6 0.3 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.0 9.0 1.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.7 7.7 19.9 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.7 7.7 19.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.07943 nM 10.1 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter Ki = 0.1259 nM 9.9 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent serotonin transporter Ki = 0.1995 nM 9.7 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter IC50 = 0.2512 nM 9.6 Inhibition of [3H]noradrenalin reuptake at human NET expressed in LLCPK cells by... 20170186
Sodium-dependent noradrenaline transporter Ki = 0.3162 nM 9.5 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent serotonin transporter IC50 = 1.0 nM 9.0 Inhibition of [3H]serotonin reuptake at human SERT expressed in LLCPK cells by s... 20170186
Sodium-dependent dopamine transporter IC50 = 19.95 nM 7.7 Inhibition of [3H]dopamine reuptake at human DAT expressed in LLCPK cells by sci... 20170186
Sodium-dependent dopamine transporter Ki = 19.95 nM 7.7 Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... 20170186
Sodium-dependent dopamine transporter Ki = 19.95 nM 7.7 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