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Compound Detail

CHEMBL264858

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O=C(NCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264858
Phase Preclinical
Structure Type MOL
InChI Key KASIYLKQACMGLY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
1.25
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O8
MW 406.39
Aromatic Rings 2
Heavy Atoms 29

Activity Summary

Ki 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Catechol O-methyltransferase
CHEMBL2176837
 Ki 4.57 4.57 26700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Catechol O-methyltransferase Ki = 26700.0 nM 4.57 In vitro inhibitory activity against Catechol-O-methyltransferase from porcine l... 9207944

Literature References

PubMed DOI Target Context # Activities
9207944 10.1021/jm9605187 Catechol O-methyltransferase 1

Data from ChEMBL 36 via Core Engine