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Compound Detail

CHEMBL120413

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N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120413
Phase Preclinical
Structure Type MOL
InChI Key UOAUNXSBPSBSQS-KRWDZBQOSA-N
3
Targets
17
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
2.17
ALogP
6
HBA
3
HBD
129.2
PSA (Ų)
0.37
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 C21H21N5O3S2
MW 455.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.43

Activity Summary

IC50 12 meas. best 7.39
Kd 3 meas. best 6.87
Ki 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.39 7.2883 40.8 12
Coagulation factor X
CHEMBL244
 Ki 7.26 7.26 55.0 1
Coagulation factor X
CHEMBL5062
 Kd 6.87 6.87 135.7 1
Coagulation factor X
CHEMBL244
 Kd 6.72 6.62 192.4 2
Prothrombin
CHEMBL204
 Ki 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 40.8 nM 7.39 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 42.9 nM 7.37 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 46.1 nM 7.34 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 46.5 nM 7.33 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 49.4 nM 7.31 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 49.8 nM 7.3 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 50.1 nM 7.3 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 53.5 nM 7.27 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Ki = 55.0 nM 7.26 Inhibition of human coagulation factor Xa 10479289
Coagulation factor X IC50 = 58.5 nM 7.23 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 60.8 nM 7.22 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 61.8 nM 7.21 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 63.9 nM 7.19 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 135.7 nM 6.87 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 192.45 nM 6.72 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X Kd = 299.0 nM 6.52 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Prothrombin Ki = 3000.0 nM 5.52 Inhibition of human coagulation factor II 10479289

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 21
10479289 10.1021/jm990041+ Coagulation factor X 1
10479289 10.1021/jm990041+ Prothrombin 1
10479289 10.1021/jm990041+ Trypsin II 1

Data from ChEMBL 36 via Core Engine