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Compound Detail

CHEMBL5405688

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COc1ccc2[nH]nc(CCN(C)C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405688
Phase Preclinical
Structure Type MOL
InChI Key CPSSYKFYAHONTK-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

219.3
MW (Da)
1.68
ALogP
3
HBA
1
HBD
41.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17N3O
MW 219.29
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.83

Activity Summary

EC50 8 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.69 5.99 203.0 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 6.41 6.3633 389.1 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.32 6.32 478.6 2

Pharmacokinetic Data

Parameter Value Units Species
CL 12.1 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A EC50 = 203.0 nM 6.69 Agonist activity at 5-HT2A receptor (unknown origin) 38352850
5-hydroxytryptamine receptor 2C EC50 = 394.0 nM 6.41 Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after ... 38352850
5-hydroxytryptamine receptor 2C EC50 = 389.05 nM 6.41 Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after ... 38352850
5-hydroxytryptamine receptor 2B EC50 = 483.0 nM 6.32 Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells me... 38352850
5-hydroxytryptamine receptor 2B EC50 = 478.63 nM 6.32 Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells me... 38352850
5-hydroxytryptamine receptor 2C EC50 = 532.0 nM 6.27 Agonist activity at 5-HT2C receptor (unknown origin) 38352850
5-hydroxytryptamine receptor 2A EC50 = 2312.0 nM 5.64 Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after ... 38352850
5-hydroxytryptamine receptor 2A EC50 = 2290.87 nM 5.64 Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after ... 38352850

Literature References

PubMed DOI Target Context # Activities
38352850 10.1021/acsmedchemlett.3c00566 5-hydroxytryptamine receptor 2A 5
38352850 10.1021/acsmedchemlett.3c00566 5-hydroxytryptamine receptor 2C 5
38352850 10.1021/acsmedchemlett.3c00566 5-hydroxytryptamine receptor 2B 4
38352850 10.1021/acsmedchemlett.3c00566 ADMET 1

Data from ChEMBL 36 via Core Engine