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Compound Detail

CHEMBL433377

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CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cnccn1)[C@@H](O)C(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433377
Phase Preclinical
Structure Type MOL
InChI Key KLVRLMUZFVRPQR-JKSUJKDBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
1.68
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.82
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 C18H19N3O4
MW 341.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.02

Activity Summary

Ki 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL5450
 Ki 4.8 4.8 15848.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 15848.93 nM 4.8 Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]... 10021946

Literature References

PubMed DOI Target Context # Activities
10021946 10.1016/s0960-894x(98)00728-8 5-hydroxytryptamine receptor 1D 2
10021946 10.1016/s0960-894x(98)00728-8 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine