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Compound Detail

CHEMBL322915

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Fc1ccc2c(C3CCN(CCOc4cccc5c4OCCO5)CC3)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322915
Phase Preclinical
Structure Type MOL
InChI Key REMMHZSMZDLMEO-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
4.34
ALogP
4
HBA
1
HBD
46.7
PSA (Ų)
0.70
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 C23H25FN2O3
MW 396.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

Ki 4 meas. best 8.55
IC50 2 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.55 8.55 2.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.33 8.33 4.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.71 7.71 19.6 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.89 6.89 127.8 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.18 6.11 666.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 2.8 nM 8.55 In vitro binding affinity towards Alpha-1 adrenergic receptor was determined by ... 11814784
Sodium-dependent serotonin transporter Ki = 4.7 nM 8.33 Affinity for RB Serotonin transporter was determined in vitro by incubating comp... 11814784
5-hydroxytryptamine receptor 1A Ki = 19.6 nM 7.71 In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the d... 11814784
Sodium-dependent serotonin transporter Ki = 127.8 nM 6.89 Affinity for HC Serotonin transporter determined in vitro by incubating compound... 11814784
5-hydroxytryptamine receptor 1A IC50 = 666.0 nM 6.18 Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [3... 11814784
5-hydroxytryptamine receptor 1A IC50 = 920.0 nM 6.04 Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro 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