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Compound Detail

CHEMBL156216

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COc1ccc(OC)c(N2CCNCC2)c1

Basic Information

ChEMBL ID CHEMBL156216
Phase Preclinical
Structure Type MOL
InChI Key IZFHRJZAZNTUOI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

222.3
MW (Da)
1.11
ALogP
4
HBA
1
HBD
33.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18N2O2
MW 222.29
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.79

Activity Summary

Ki 2 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 5.99 5.99 1035.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
Ki 5.07 5.07 8430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
3701781 10.1021/jm00155a008 Rattus norvegicus 11
3701781 10.1021/jm00155a008 Unchecked 1
3701781 10.1021/jm00155a008 Serotonin 2 (5-HT2) receptor 1

Data from ChEMBL 36 via Core Engine