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Compound Detail

CHEMBL1818455

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Cc1cc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818455
Phase Preclinical
Structure Type MOL
InChI Key FYXXTOJUMHTXEW-QRWMCTBCSA-N
3
Targets
6
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
4.13
ALogP
3
HBA
1
HBD
29.9
PSA (Ų)
0.90
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 C18H21Cl2N3
MW 350.29
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.75

Activity Summary

Ki 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.7 8.75 0.2 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 9.0 7.65 1.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.5 7.65 3.2 2

Pharmacokinetic Data

Parameter Value Units Species
CL 2.4 mL.min-1.g-1 Homo sapiens
CL 5.5 mL.min-1.g-1 Rattus norvegicus
CL 52.0 mL.min-1.kg-1 Rattus norvegicus
F 6.0 % Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus
Vd 6.9 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 = 0.1995 nM 9.7 Displacement of [3H]citalopram from human recombinant SERT scintillation proximi... 21550808
Sodium-dependent noradrenaline transporter Ki = 1.0 nM 9.0 Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi... 21550808
Sodium-dependent dopamine transporter Ki = 3.162 nM 8.5 Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim... 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 = 158.49 nM 6.8 Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim... 21550808
Sodium-dependent noradrenaline transporter Ki = 501.19 nM 6.3 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 Rattus norvegicus 6
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
21550808 10.1016/j.bmc.2011.04.032 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine