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Compound Detail

CHEMBL30294

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NC1CCc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30294
Phase Preclinical
Structure Type MOL
InChI Key LCGFVWKNXLRFIF-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

147.2
MW (Da)
1.50
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13N
MW 147.22
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.29

Activity Summary

Ki 7 meas. best 6.42
Kd 2 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.42 6.42 380.0 1
Serotonin (5-HT) receptor
CHEMBL2094123
 Kd 5.61 5.61 2454.7 1
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 5.61 5.61 2454.7 1
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 5.17 4.9075 6800.0 4
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 4.96 4.96 11100.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 4.4 4.4 39810.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 380.0 nM 6.42 Displacement of [3H]5-HT from 5-hydroxytryptamine 1 receptor of rat cortical mem... 3783595
5-hydroxytryptamine receptor 2B Kd = 2454.71 nM 5.61 The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus 7086824
Serotonin (5-HT) receptor Kd = 2454.71 nM 5.61 Affinity for 5-hydroxytryptamine receptor was determined using male Dawley rat f... 7069716
Phenylethanolamine N-methyltransferase Ki = 6800.0 nM 5.17 In vitro inhibitory activity against bovine phenylethanolamine N-methyl-transfer... 2913308
Serotonin 2 (5-HT2) receptor Ki = 11100.0 nM 4.96 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor of rat cortic... 3783595
Phenylethanolamine N-methyltransferase Ki = 15000.0 nM 4.82 Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical as... 3681889
Phenylethanolamine N-methyltransferase Ki = 15000.0 nM 4.82 Binding affinity to phenylethanolamine N-methyltransferase(PNMT) in bovine 3336016
Phenylethanolamine N-methyltransferase Ki = 15000.0 nM 4.82 Inhibition of phenylethanolamine N-methyl-transferase (PNMT) 3339613
Urokinase-type plasminogen activator Ki = 39810.72 nM 4.4 Inhibition of urokinase 19385614

Literature References

PubMed DOI Target Context # Activities
29125 10.1021/jm00206a023 Sodium-dependent dopamine transporter 2
3681889 10.1021/jm00395a005 Phenylethanolamine N-methyltransferase 1
3336016 10.1021/jm00396a026 Phenylethanolamine N-methyltransferase 1
6118438 10.1021/jm00144a012 Alpha-1A adrenergic receptor 1
6118438 10.1021/jm00144a012 Oryctolagus cuniculus 1
6123601 10.1021/jm00347a011 Mus musculus 1
2913308 10.1021/jm00122a032 Phenylethanolamine N-methyltransferase 1
3783595 10.1021/jm00161a038 Unchecked 1
3783595 10.1021/jm00161a038 Serotonin 2 (5-HT2) receptor 1
7086824 10.1021/jm00343a013 5-hydroxytryptamine receptor 2B 1
6120238 10.1021/jm00344a009 Unchecked 1
6120238 10.1021/jm00344a009 Adrenergic receptor alpha-1 1
3339613 10.1021/jm00397a029 Phenylethanolamine N-methyltransferase 1
7069716 10.1021/jm00346a012 Serotonin (5-HT) receptor 1
19385614 10.1021/jm801444x Urokinase-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine