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Compound Detail

CHEMBL598158

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CC(Oc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598158
Phase Preclinical
Structure Type MOL
InChI Key YUHYRFPSEMZARA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
6.13
ALogP
3
HBA
2
HBD
59.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19FN2OS
MW 390.48
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

Ki 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor IX
CHEMBL2016
 Ki 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor IX Ki = 11300.0 nM 4.95 Inhibition of human recombinant factor 9a by amidolytic assay 20121198

Literature References

PubMed DOI Target Context # Activities
20121198 10.1021/jm901475e Coagulation factor IX 1
20121198 10.1021/jm901475e Coagulation factor X 1

Data from ChEMBL 36 via Core Engine