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Compound Detail

CHEMBL1927025

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C[C@@H](N)Cc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1927025
Phase Preclinical
Structure Type MOL
InChI Key NGBBVGZWCFBOGO-SSDOTTSWSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

179.2
MW (Da)
1.30
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H13NO2
MW 179.22
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.28

Activity Summary

EC50 5 meas. best 6.54
Ki 3 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.71 6.71 197.0 1
Unchecked
CHEMBL612545
 EC50 6.54 6.54 290.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 EC50 6.51 6.51 310.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 EC50 6.05 6.05 900.0 1
Trace amine-associated receptor 1
CHEMBL1926495
 EC50 5.61 5.61 2480.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 5.47 5.47 3420.0 1
Trace amine-associated receptor 1
CHEMBL5857
 EC50 4.93 4.93 11730.0 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 197.0 nM 6.71 Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat frontal cortex m... 28244748
Unchecked EC50 = 290.0 nM 6.54 Activity at NET in rat synaptosomes assessed as release of [3H]NE after 30 mins ... 28244748
Sodium-dependent serotonin transporter EC50 = 310.0 nM 6.51 Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins ... 28244748
Sodium-dependent dopamine transporter EC50 = 900.0 nM 6.05 Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins b... 28244748
Trace amine-associated receptor 1 EC50 = 2480.0 nM 5.61 Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq p... 22037049
Serotonin 2 (5-HT2) receptor Ki = 3420.0 nM 5.47 Binding affinity to rat cortical membranes at 5-hydroxytryptamine 2 (5-HT2) rece... 3543362
Trace amine-associated receptor 1 EC50 = 11730.0 nM 4.93 Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cel... 22037049
Serotonin 1 (5-HT1) receptor Ki = 13000.0 nM 4.89 Evaluated for binding affinity towards rat cortical membranes at 5-hydroxytrypta... 3543362

Literature References

PubMed DOI Target Context # Activities
3761319 10.1021/jm00160a035 Rattus norvegicus 6
7086839 10.1021/jm00347a010 Rattus norvegicus 3
22037049 10.1016/j.bmc.2011.10.007 Trace amine-associated receptor 1 2
3543362 10.1021/jm00384a001 Serotonin 1 (5-HT1) receptor 1
3543362 10.1021/jm00384a001 Serotonin 2 (5-HT2) receptor 1
28244748 10.1021/acs.jmedchem.7b00085 5-hydroxytryptamine receptor 2A 1
28244748 10.1021/acs.jmedchem.7b00085 Sodium-dependent serotonin transporter 1
28244748 10.1021/acs.jmedchem.7b00085 Sodium-dependent dopamine transporter 1
28244748 10.1021/acs.jmedchem.7b00085 Unchecked 1
28244748 10.1021/acs.jmedchem.7b00085 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine