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Compound Detail

CHEMBL1818451

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Cc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818451
Phase Preclinical
Structure Type MOL
InChI Key VUEZBOYAXGKAME-ZYMOGRSISA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
3.82
ALogP
3
HBA
1
HBD
29.9
PSA (Ų)
0.92
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 C17H19Cl2N3
MW 336.27
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.43

Activity Summary

Ki 6 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.6 8.65 0.3 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.5 7.25 3.2 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.8 7.15 15.8 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 scintillation proximi... 21550808
Sodium-dependent noradrenaline transporter Ki = 3.162 nM 8.5 Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi... 21550808
Sodium-dependent dopamine transporter Ki = 15.85 nM 7.8 Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim... 21550808
Sodium-dependent serotonin transporter Ki = 19.95 nM 7.7 Displacement of [3H]citalopram from human recombinant SERT scintillation proximi... 21550808
Sodium-dependent dopamine transporter Ki = 316.23 nM 6.5 Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim... 21550808
Sodium-dependent noradrenaline transporter Ki = 1000.0 nM 6.0 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 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