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Compound Detail

CHEMBL327404

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COC(=O)CC1(C(=O)Nc2ccc(-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 CHEMBL327404
Phase Preclinical
Structure Type MOL
InChI Key QCMADQHNGQWKGW-UHFFFAOYSA-N
Parent Compound CHEMBL1183991
Active Moiety CHEMBL1183991
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

536.6
MW (Da)
1.75
ALogP
9
HBA
4
HBD
199.9
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 C27H25F3N6O8S
MW 650.59
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.77

Activity Summary

Ki 15 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.08 8.782 0.8 5
Serine protease 1
CHEMBL209
 Ki 7.77 7.428 17.0 5
Prothrombin
CHEMBL204
 Ki 5.54 5.304 2900.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.83 nM 9.08 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Coagulation factor X Ki = 0.96 nM 9.02 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Coagulation factor X Ki = 0.96 nM 9.02 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Coagulation factor X Ki = 2.3 nM 8.64 Binding affinity towards human purified Coagulation factor Xa (FXa) 10425087
Coagulation factor X Ki = 7.0 nM 8.15 Binding affinity to purified human coagulation factor Xa (FXa) 10425086
Serine protease 1 Ki = 17.0 nM 7.77 The binding affinity was measured towards human purified trypsin 10425086
Serine protease 1 Ki = 25.0 nM 7.6 The binding affinity was measured towards human purified trypsin 10425086
Serine protease 1 Ki = 25.0 nM 7.6 The binding affinity was measured towards human purified trypsin 10425086
Serine protease 1 Ki = 52.0 nM 7.28 Binding affinity towards trypsin obtained from human purified enzymes 10425087
Serine protease 1 Ki = 130.0 nM 6.89 The binding affinity was measured towards human purified trypsin 10425086
Prothrombin Ki = 2900.0 nM 5.54 The binding affinity towards thrombin obtained from human purified enzymes. 10425086
Prothrombin Ki = 3900.0 nM 5.41 Binding affinity towards thrombin obtained from human purified enzymes 10425087
Prothrombin Ki = 3900.0 nM 5.41 The binding affinity towards thrombin obtained from human purified enzymes. 10425086
Prothrombin Ki = 3900.0 nM 5.41 The binding affinity towards thrombin obtained from human purified enzymes. 10425086
Prothrombin Ki = 18000.0 nM 4.75 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