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Compound Detail

CHEMBL279628

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COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279628
Phase Preclinical
Structure Type MOL
InChI Key OWYXLMBYROZKCG-UHFFFAOYSA-N
Parent Compound CHEMBL139063
Active Moiety CHEMBL139063
4
Targets
16
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

535.6
MW (Da)
2.35
ALogP
8
HBA
4
HBD
187.0
PSA (Ų)
0.19
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 C28H26F3N5O8S
MW 649.60
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.70

Activity Summary

Ki 16 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.41 8.23 3.9 6
Coagulation factor X
CHEMBL5062
 Ki 8.2 8.2 6.3 1
Serine protease 1
CHEMBL209
 Ki 7.01 6.874 98.0 5
Prothrombin
CHEMBL204
 Ki 5.62 5.5375 2400.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 3.5 mL.min-1.kg-1 Oryctolagus cuniculus
T1/2 0.92 hr Oryctolagus cuniculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 3.9 nM 8.41 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Coagulation factor X Ki = 6.3 nM 8.2 Binding affinity against Coagulation factor X in an enzyme inhibition assay. 10328312
Coagulation factor X Ki = 6.3 nM 8.2 Inhibition of serine protease factor Xa enzyme. 9873692
Coagulation factor X Ki = 6.3 nM 8.2 Binding affinity towards human purified Coagulation factor Xa (FXa) 10425087
Coagulation factor X Ki = 6.3 nM 8.2 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Coagulation factor X Ki = 6.3 nM 8.2 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Coagulation factor X Ki = 6.8 nM 8.17 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Serine protease 1 Ki = 98.0 nM 7.01 The binding affinity was measured towards human purified trypsin 10425086
Serine protease 1 Ki = 110.0 nM 6.96 Binding affinity towards trypsin obtained from human purified enzymes 10425087
Serine protease 1 Ki = 110.0 nM 6.96 The binding affinity was measured towards human purified trypsin 10425086
Serine protease 1 Ki = 121.0 nM 6.92 The binding affinity was measured towards human purified trypsin 10425086
Serine protease 1 Ki = 300.0 nM 6.52 The binding affinity was measured towards human purified trypsin 10425086
Prothrombin Ki = 2400.0 nM 5.62 The binding affinity towards thrombin obtained from human purified enzymes. 10425086
Prothrombin Ki = 3100.0 nM 5.51 Binding affinity towards thrombin obtained from human purified enzymes 10425087
Prothrombin Ki = 3100.0 nM 5.51 The binding affinity towards thrombin obtained from human purified enzymes. 10425086
Prothrombin Ki = 3100.0 nM 5.51 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
10425087 10.1021/jm980406a Oryctolagus cuniculus 3
10425086 10.1021/jm980405i Oryctolagus cuniculus 3
10328312 10.1016/s0960-894x(99)00164-x Coagulation factor X 1
9873692 10.1016/s0960-894x(98)00574-5 Coagulation factor X 1
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