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Compound Detail

CHEMBL1774522

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CC(=O)NCCC1=C(c2ccccc2)Cc2ccc3c(c21)CCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774522
Phase Preclinical
Structure Type MOL
InChI Key UIGUZEMEJLIGSQ-UHFFFAOYSA-N
0
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.61
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO2
MW 319.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.14

Activity Summary

Ki 4 meas.

Pharmacokinetic Data

Parameter Value Units Species
CL 250.0 mL.min-1.g-1 Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
21473625 10.1021/jm200221q Unchecked 1
21473625 10.1021/jm200221q Melatonin receptor type 1B 1
21473625 10.1021/jm200221q Melatonin receptor type 1A 1
21568291 10.1021/jm200385u Melatonin receptor type 1A 1
21568291 10.1021/jm200385u Melatonin receptor type 1B 1
21568291 10.1021/jm200385u No relevant target 1
21568291 10.1021/jm200385u ADMET 1

Data from ChEMBL 36 via Core Engine