Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL49636

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49636
Phase Preclinical
Structure Type MOL
InChI Key ZXIHYCYAQUQHSG-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.82
ALogP
5
HBA
4
HBD
131.1
PSA (Ų)
0.37
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 C20H17F2N5O2
MW 397.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.64

Activity Summary

Ki 10 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.89 7.89 13.0 4
Serine protease 1
CHEMBL3769
 Ki 6.09 6.09 810.0 3
Prothrombin
CHEMBL204
 Ki 4.66 4.66 22000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 13.0 nM 7.89 Inhibitory potency was measured against human coagulation factor X 9733480
Coagulation factor X Ki = 13.0 nM 7.89 Binding affinity was evaluated against Coagulation factor X 9873451
Coagulation factor X Ki = 13.0 nM 7.89 Inhibitory constant against human coagulation factor Xa (fXa) 12036356
Coagulation factor X Ki = 13.0 nM 7.89 Compound was tested for inhibition activity against Coagulation factor X 10346927
Serine protease 1 Ki = 810.0 nM 6.09 Inhibitory potency was measured against bovine trypsin. 9733480
Serine protease 1 Ki = 810.0 nM 6.09 Inhibitory constant against bovine trypsin for general specificity against serin... 12036356
Serine protease 1 Ki = 810.0 nM 6.09 Compound was tested for inhibition activity against bovine trypsin. 10346927
Prothrombin Ki = 22000.0 nM 4.66 Inhibitory potency was measured against human thrombin 9733480
Prothrombin Ki = 22000.0 nM 4.66 Inhibitory constant against human coagulation factor II (thrombin) for selectivi... 12036356
Prothrombin Ki = 22000.0 nM 4.66 Compound was tested for inhibition activity against human thrombin (FIIa) 10346927

Literature References

PubMed DOI Target Context # Activities
9733480 10.1021/jm980280h Coagulation factor X 1
9733480 10.1021/jm980280h Prothrombin 1
9733480 10.1021/jm980280h Serine protease 1 1
9873451 10.1016/s0960-894x(98)00333-3 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
12036356 10.1021/jm0200660 Rattus norvegicus 1
10346927 10.1021/jm980667k Coagulation factor X 1
10346927 10.1021/jm980667k Prothrombin 1
10346927 10.1021/jm980667k Serine protease 1 1

Data from ChEMBL 36 via Core Engine