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Compound Detail

CHEMBL1813477

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c1ccc2cc([C@@]34CCC[C@@H]3CNC4)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813477
Phase Preclinical
Structure Type MOL
InChI Key KZCROLYCBADBTI-SJORKVTESA-N
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
3.48
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N
MW 237.35
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.82

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.52 7.52 30.2 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.22 7.22 60.3 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.92 6.92 120.2 1
Cytochrome P450 1A
CHEMBL3544905
 IC50 6.15 6.15 710.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.14 5.14 7190.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.97 4.97 10800.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.97 4.97 10700.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.84 4.84 14400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4667 hr Homo sapiens
T1/2 0.9333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 30.2 nM 7.52 Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells 21739935
Sodium-dependent noradrenaline transporter IC50 = 60.26 nM 7.22 Inhibition of norepinephrine reuptake at NET expressed in MDCK cells 21739935
Sodium-dependent serotonin transporter IC50 = 120.23 nM 6.92 Inhibition of serotonin reuptake at SERT expressed in HEK293 cells 21739935
Cytochrome P450 1A IC50 = 710.0 nM 6.15 Inhibition of CYP1A in human liver microsomes by LC-MS/MS analysis 21739935
Cytochrome P450 2C19 IC50 = 7190.0 nM 5.14 Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis 21739935
Cytochrome P450 2D6 IC50 = 10800.0 nM 4.97 Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis 21739935
Cytochrome P450 3A4 IC50 = 10700.0 nM 4.97 Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis 21739935
Cytochrome P450 2C9 IC50 = 14400.0 nM 4.84 Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis 21739935

Literature References

PubMed DOI Target Context # Activities
21739935 10.1021/jm101312a Sodium-dependent serotonin transporter 1
21739935 10.1021/jm101312a Sodium-dependent noradrenaline transporter 1
21739935 10.1021/jm101312a Sodium-dependent dopamine transporter 1
21739935 10.1021/jm101312a Liver microsomes 1
21739935 10.1021/jm101312a Liver 1
21739935 10.1021/jm101312a Cytochrome P450 1A 1
21739935 10.1021/jm101312a Cytochrome P450 2C9 1
21739935 10.1021/jm101312a Cytochrome P450 2C19 1
21739935 10.1021/jm101312a Cytochrome P450 2D6 1
21739935 10.1021/jm101312a Cytochrome P450 3A4 1
21739935 10.1021/jm101312a Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine