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Compound Detail

CHEMBL83925

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COc1ccc(C(=O)N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83925
Phase Preclinical
Structure Type MOL
InChI Key ZLIFBEQOPADLNO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
4.25
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F2N4O4
MW 456.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.02

Activity Summary

Ki 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL3769
 Ki 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease 1 Ki = 2100.0 nM 5.68 Inhibitory constant against bovine trypsin for general specificity against serin... 12036356

Literature References

PubMed DOI Target Context # Activities
14667222 10.1021/jm030288d Coagulation factor X 1
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