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Compound Detail

CHEMBL150932

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c1ccc(C(Oc2cccc3ccccc23)C2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150932
Phase Preclinical
Structure Type MOL
InChI Key KPDJDJHGSVDTMY-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
4.96
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.73
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 C22H23NO
MW 317.43
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.12

Activity Summary

Ki 4 meas. best 8.08
IC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.08 7.7767 8.3 3
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.82 7.82 15.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.92 6.92 120.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.43 6.43 370.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.38 6.38 416.6 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 8.3 nM 8.08 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Sodium-dependent serotonin transporter IC50 = 15.0 nM 7.82 Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells 19359175
Sodium-dependent serotonin transporter Ki = 20.1 nM 7.7 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Sodium-dependent serotonin transporter Ki = 28.1 nM 7.55 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Sodium-dependent noradrenaline transporter IC50 = 120.0 nM 6.92 Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells 19359175
Sodium-dependent dopamine transporter IC50 = 370.0 nM 6.43 Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells 19359175
Norepinephrine transporter Ki = 416.6 nM 6.38 Binding affinity against norepinephrine transporter (NET) by displacement of [3H... 14640559

Literature References

PubMed DOI Target Context # Activities
14640559 10.1021/jm0309349 5-hydroxytryptamine receptor 1A 3
14640559 10.1021/jm0309349 5-hydroxytryptamine receptor 2A 3
14640559 10.1021/jm0309349 Sodium-dependent serotonin transporter 3
14640559 10.1021/jm0309349 Norepinephrine transporter 2
14640559 10.1021/jm0309349 Sodium-dependent dopamine transporter 2
14640559 10.1021/jm0309349 Monoamine transporters; Norepinephrine & serotonin 1
19359175 10.1016/j.bmcl.2009.03.090 Sodium-dependent serotonin transporter 1
19359175 10.1016/j.bmcl.2009.03.090 Sodium-dependent noradrenaline transporter 1
19359175 10.1016/j.bmcl.2009.03.090 Sodium-dependent dopamine transporter 1
19359175 10.1016/j.bmcl.2009.03.090 Liver microsomes 1
19359175 10.1016/j.bmcl.2009.03.090 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19359175 10.1016/j.bmcl.2009.03.090 Unchecked 1

Data from ChEMBL 36 via Core Engine