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Compound Detail

CHEMBL81301

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Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(C(=O)N(C)C)cc(O)c2O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81301
Phase Preclinical
Structure Type MOL
InChI Key QBMHZNICVBSUOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
3.65
ALogP
7
HBA
4
HBD
142.0
PSA (Ų)
0.25
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 C22H20F2N4O5
MW 458.42
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.57

Activity Summary

Ki 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL3769
 Ki 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease 1 Ki = 3400.0 nM 5.47 Inhibitory constant against bovine trypsin for general specificity against serin... 12036356

Literature References

PubMed DOI Target Context # Activities
12036356 10.1021/jm0200660 Coagulation factor X 1
12036356 10.1021/jm0200660 Prothrombin 1
12036356 10.1021/jm0200660 Serine protease 1 1

Data from ChEMBL 36 via Core Engine