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Compound Detail

CHEMBL48604

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N=C(N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=N)N)c3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48604
Phase Preclinical
Structure Type MOL
InChI Key NKMYAABWJWHHLH-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.93
ALogP
6
HBA
5
HBD
168.4
PSA (Ų)
0.30
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 C20H17N5O4
MW 391.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.37

Activity Summary

Ki 10 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.23 7.23 59.0 4
Serine protease 1
CHEMBL3769
 Ki 6.24 6.24 570.0 3
Prothrombin
CHEMBL204
 Ki 4.57 4.57 27000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 59.0 nM 7.23 Inhibitory potency was measured against human coagulation factor X 9733480
Coagulation factor X Ki = 59.0 nM 7.23 Inhibition of human Coagulation factor X was determined 14667222
Coagulation factor X Ki = 59.0 nM 7.23 Inhibitory constant against human coagulation factor Xa (fXa) 12036356
Coagulation factor X Ki = 59.0 nM 7.23 Compound was tested for inhibition activity against Coagulation factor X 10346927
Serine protease 1 Ki = 570.0 nM 6.24 Inhibitory potency was measured against bovine trypsin. 9733480
Serine protease 1 Ki = 570.0 nM 6.24 Inhibitory constant against bovine trypsin for general specificity against serin... 12036356
Serine protease 1 Ki = 570.0 nM 6.24 Compound was tested for inhibition activity against bovine trypsin. 10346927
Prothrombin Ki = 27000.0 nM 4.57 Inhibitory potency was measured against human thrombin 9733480
Prothrombin Ki = 27000.0 nM 4.57 Inhibitory constant against human coagulation factor II (thrombin) for selectivi... 12036356
Prothrombin Ki = 27000.0 nM 4.57 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
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
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