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Compound Detail

CHEMBL259534

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O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259534
Phase Preclinical
Structure Type MOL
InChI Key KYTNMUWQOSZUJC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.9
MW (Da)
4.39
ALogP
5
HBA
2
HBD
93.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17ClN4O3
MW 444.88
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.84

Activity Summary

Ki 2 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.85 9.85 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.14 nM 9.85 Inhibition of human factor 10a 18424044
Coagulation factor X Ki = 0.14 nM 9.85 Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated f... 25839438

Literature References

PubMed DOI Target Context # Activities
18424044 10.1016/j.bmcl.2008.03.092 Coagulation factor X 1
18424044 10.1016/j.bmcl.2008.03.092 Plasma 1
25839438 10.1016/j.ejmech.2015.03.052 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine