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Compound Detail

CHEMBL1818543

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Cc1nc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818543
Phase Preclinical
Structure Type MOL
InChI Key WDNOUFVJCUYSDQ-ZYMOGRSISA-N
3
Targets
6
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
3.52
ALogP
4
HBA
1
HBD
42.7
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 C17H20Cl2N4
MW 351.28
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.50

Activity Summary

Ki 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.7 8.05 2.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.8 7.25 15.8 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.6 6.7 25.1 2

Pharmacokinetic Data

Parameter Value Units Species
CL 63.0 mL.min-1.kg-1 Rattus norvegicus
F 17.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
Vd 8.1 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 = 1.995 nM 8.7 Displacement of [3H]citalopram from human recombinant SERT scintillation proximi... 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 noradrenaline transporter Ki = 25.12 nM 7.6 Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi... 21550808
Sodium-dependent serotonin transporter Ki = 39.81 nM 7.4 Displacement of [3H]citalopram from human recombinant SERT scintillation proximi... 21550808
Sodium-dependent dopamine transporter Ki = 199.53 nM 6.7 Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim... 21550808
Sodium-dependent noradrenaline transporter Ki = 1584.89 nM 5.8 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 Nucleic Acid 1
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