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Compound Detail

CHEMBL104144

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C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3c2OCCO3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104144
Phase Preclinical
Structure Type MOL
InChI Key VKJKMBSENXEVKF-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
4.11
ALogP
4
HBA
1
HBD
46.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O3
MW 376.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.59

Activity Summary

Ki 4 meas. best 9.77
IC50 2 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.77 9.77 0.2 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.33 8.33 4.7 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.35 7.35 45.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.11 7.11 78.3 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.94 6.795 115.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.17 nM 9.77 Affinity for RB Serotonin transporter was determined in vitro by incubating comp... 11814784
Adrenergic receptor alpha-1 Ki = 4.7 nM 8.33 In vitro binding affinity towards Alpha-1 adrenergic receptor was determined by ... 11814784
Sodium-dependent serotonin transporter Ki = 45.0 nM 7.35 Affinity for HC Serotonin transporter determined in vitro by incubating compound... 11814784
5-hydroxytryptamine receptor 1A Ki = 78.3 nM 7.11 In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the d... 11814784
5-hydroxytryptamine receptor 1A IC50 = 115.0 nM 6.94 Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro 11814784
5-hydroxytryptamine receptor 1A IC50 = 222.0 nM 6.65 Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [3... 11814784

Literature References

PubMed DOI Target Context # Activities
11814784 10.1016/s0960-894x(01)00746-6 5-hydroxytryptamine receptor 1A 5
11814784 10.1016/s0960-894x(01)00746-6 Sodium-dependent serotonin transporter 2
11814784 10.1016/s0960-894x(01)00746-6 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine