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Compound Detail

CHEMBL534942

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Cl.Clc1ccccc1CC(c1ccccc1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL534942
Phase Preclinical
Structure Type MOL
InChI Key IBUZSMCHAASZTO-UHFFFAOYSA-N
Parent Compound CHEMBL213287
Active Moiety CHEMBL213287
7
Targets
13
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

300.8
MW (Da)
3.53
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22Cl2N2
MW 337.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.13

Activity Summary

IC50 13 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.41 8.15 3.9 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.72 7.51 19.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.3 6.26 500.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.8 5.67 1600.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.85 4.85 14000.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.64 4.64 23000.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.58 4.58 26000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - - Canis lupus familiaris
T1/2 0.03333 hr Rattus norvegicus
T1/2 0.03333 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 - - Canis lupus familiaris
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 3.9 nM 8.41 Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells 16750363
Sodium-dependent serotonin transporter IC50 = 13.0 nM 7.89 Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells 16750363
Sodium-dependent noradrenaline transporter IC50 = 19.0 nM 7.72 Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells 16750363
Sodium-dependent noradrenaline transporter IC50 = 50.0 nM 7.3 Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells 16750363
Cytochrome P450 2D6 IC50 = 500.0 nM 6.3 Inhibition of CYP2D6 16750363
Cytochrome P450 2D6 IC50 = 600.0 nM 6.22 Inhibition of CYP2D6 16750363
Sodium-dependent dopamine transporter IC50 = 1600.0 nM 5.8 Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells 16750363
Sodium-dependent dopamine transporter IC50 = 2900.0 nM 5.54 Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells 16750363
Cytochrome P450 2C19 IC50 = 14000.0 nM 4.85 Inhibition of CYP2C19 16750363
Cytochrome P450 2C19 IC50 = 14000.0 nM 4.85 Inhibition of CYP2C19 16750363
Cytochrome P450 2C9 IC50 = 23000.0 nM 4.64 Inhibition of CYP2C9 16750363
Cytochrome P450 2C9 IC50 = 23000.0 nM 4.64 Inhibition of CYP2C9 16750363
Cytochrome P450 1A2 IC50 = 26000.0 nM 4.58 Inhibition of CYP1A2 16750363

Literature References

PubMed DOI Target Context # Activities
16750363 10.1016/j.bmcl.2006.05.049 No relevant target 4
16750363 10.1016/j.bmcl.2006.05.049 Liver microsomes 4
16750363 10.1016/j.bmcl.2006.05.049 Cytochrome P450 2C19 2
16750363 10.1016/j.bmcl.2006.05.049 Cytochrome P450 2C9 2
16750363 10.1016/j.bmcl.2006.05.049 Cytochrome P450 1A2 2
16750363 10.1016/j.bmcl.2006.05.049 Cytochrome P450 3A4 2
16750363 10.1016/j.bmcl.2006.05.049 Cytochrome P450 2D6 2
16750363 10.1016/j.bmcl.2006.05.049 Canis familiaris 2
16750363 10.1016/j.bmcl.2006.05.049 Sodium-dependent dopamine transporter 2
16750363 10.1016/j.bmcl.2006.05.049 Sodium-dependent noradrenaline transporter 2
16750363 10.1016/j.bmcl.2006.05.049 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine