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Compound Detail

CHEMBL327213

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COC(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327213
Phase Preclinical
Structure Type MOL
InChI Key QKWUOIOZCYQDCQ-UHFFFAOYSA-N
Parent Compound CHEMBL1183988
Active Moiety CHEMBL1183988
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

537.6
MW (Da)
1.14
ALogP
10
HBA
4
HBD
212.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24F3N7O8S
MW 651.58
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.68

Activity Summary

Ki 14 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.64 8.334 2.3 5
Serine protease 1
CHEMBL209
 Ki 6.77 6.47 170.0 5
Prothrombin
CHEMBL204
 Ki 5.05 4.9175 8900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 2.3 nM 8.64 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Coagulation factor X Ki = 4.3 nM 8.37 Binding affinity towards human purified Coagulation factor Xa (FXa) 10425087
Coagulation factor X Ki = 4.3 nM 8.37 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Coagulation factor X Ki = 4.3 nM 8.37 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Coagulation factor X Ki = 12.0 nM 7.92 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Serine protease 1 Ki = 170.0 nM 6.77 The binding affinity was measured towards human purified trypsin 10425086
Serine protease 1 Ki = 330.0 nM 6.48 Binding affinity towards trypsin obtained from human purified enzymes 10425087
Serine protease 1 Ki = 330.0 nM 6.48 The binding affinity was measured towards human purified trypsin 10425086
Serine protease 1 Ki = 336.0 nM 6.47 The binding affinity was measured towards human purified trypsin 10425086
Serine protease 1 Ki = 710.0 nM 6.15 The binding affinity was measured towards human purified trypsin 10425086
Prothrombin Ki = 8900.0 nM 5.05 The binding affinity towards thrombin obtained from human purified enzymes. 10425086
Prothrombin Ki = 12000.0 nM 4.92 The binding affinity towards thrombin obtained from human purified enzymes. 10425086
Prothrombin Ki = 14000.0 nM 4.85 Binding affinity towards thrombin obtained from human purified enzymes 10425087
Prothrombin Ki = 14000.0 nM 4.85 The binding affinity towards thrombin obtained from human purified enzymes. 10425086

Literature References

PubMed DOI Target Context # Activities
10425086 10.1021/jm980405i Coagulation factor X 4
10425086 10.1021/jm980405i Prothrombin 4
10425086 10.1021/jm980405i Serine protease 1 4
10425086 10.1021/jm980405i Oryctolagus cuniculus 3
10425087 10.1021/jm980406a Coagulation factor X 1
10425087 10.1021/jm980406a Prothrombin 1
10425087 10.1021/jm980406a Serine protease 1 1

Data from ChEMBL 36 via Core Engine