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Compound Detail

CHEMBL1818445

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Cc1csc(C23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818445
Phase Preclinical
Structure Type MOL
InChI Key KUJKCGJIUCGPED-AAFJCEBUSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
4.33
ALogP
3
HBA
1
HBD
24.9
PSA (Ų)
0.88
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 C16H16Cl2N2S
MW 339.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.49

Activity Summary

Ki 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 9.7 8.7 0.2 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 9.4 8.45 0.4 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.4 8.6 0.4 2

Pharmacokinetic Data

Parameter Value Units Species
CL 2.6 mL.min-1.g-1 Homo sapiens
CL 5.4 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 0.1995 nM 9.7 Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim... 21550808
Sodium-dependent serotonin transporter Ki = 0.3981 nM 9.4 Displacement of [3H]citalopram from human recombinant SERT scintillation proximi... 21550808
Sodium-dependent noradrenaline transporter Ki = 0.3981 nM 9.4 Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi... 21550808
Sodium-dependent serotonin transporter Ki = 15.85 nM 7.8 Displacement of [3H]citalopram from human recombinant SERT scintillation proximi... 21550808
Sodium-dependent dopamine transporter Ki = 19.95 nM 7.7 Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim... 21550808
Sodium-dependent noradrenaline transporter Ki = 31.62 nM 7.5 Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi... 21550808

Literature References

PubMed DOI Target Context # Activities
21550808 10.1016/j.bmc.2011.04.032 Sodium-dependent serotonin transporter 2
21550808 10.1016/j.bmc.2011.04.032 Sodium-dependent noradrenaline transporter 2
21550808 10.1016/j.bmc.2011.04.032 Sodium-dependent dopamine transporter 2
21550808 10.1016/j.bmc.2011.04.032 Liver microsomes 2
21550808 10.1016/j.bmc.2011.04.032 Cytochrome P450 1A2 1
21550808 10.1016/j.bmc.2011.04.032 Cytochrome P450 2C9 1
21550808 10.1016/j.bmc.2011.04.032 Cytochrome P450 2C19 1
21550808 10.1016/j.bmc.2011.04.032 Cytochrome P450 2D6 1
21550808 10.1016/j.bmc.2011.04.032 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine