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Compound Detail

CHEMBL509493

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CC(C)c1ccc(CCN(CC(=O)O)S(=O)(=O)c2cc(/C(N)=N/O)ccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509493
Phase Preclinical
Structure Type MOL
InChI Key UVQWIZQLDXVRAJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
1.93
ALogP
6
HBA
4
HBD
153.5
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O6S
MW 435.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

Ki 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 5.16 5.16 7000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 ml/min Rattus norvegicus
F - % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 7000.0 nM 5.16 Inhibition of human factor 10a by Dixon-plot method 18667303

Literature References

PubMed DOI Target Context # Activities
18667303 10.1016/j.bmcl.2008.07.009 Rattus norvegicus 3
18667303 10.1016/j.bmcl.2008.07.009 Coagulation factor X 1
18667303 10.1016/j.bmcl.2008.07.009 Plasma 1

Data from ChEMBL 36 via Core Engine