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Compound Detail

CHEMBL231170

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COC(=O)c1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL231170
Phase Preclinical
Structure Type MOL
InChI Key WDBWEZGQOXJIJP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
2.79
ALogP
6
HBA
1
HBD
84.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClF2N4O3
MW 438.86
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.49

Activity Summary

Ki 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.66 6.66 218.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 218.78 nM 6.66 Binding affinity to 5HT1A receptor in rat cortex membrane 17803293

Literature References

PubMed DOI Target Context # Activities
17803293 10.1021/jm070714l 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine