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Compound Detail

CHEMBL316053

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Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316053
Phase Preclinical
Structure Type MOL
InChI Key NVKDOURNRJCKJE-INIZCTEOSA-N
3
Targets
18
Activities
3
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
2.51
ALogP
7
HBA
2
HBD
118.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O3S2
MW 453.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.31

Activity Summary

IC50 12 meas. best 7.75
Kd 3 meas. best 7.82
Ki 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL5062
 Kd 7.82 7.82 15.0 1
Coagulation factor X
CHEMBL244
 IC50 7.75 7.4642 17.6 12
Coagulation factor X
CHEMBL244
 Ki 7.66 7.66 22.0 2
Coagulation factor X
CHEMBL3656
 Ki 7.66 7.66 22.0 1
Coagulation factor X
CHEMBL244
 Kd 7.07 7.02 85.3 2

Pharmacokinetic Data

Parameter Value Units Species
F 33.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Kd = 15.0 nM 7.82 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X IC50 = 17.6 nM 7.75 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Ki = 22.0 nM 7.66 Inhibition of factor 10a 20503967
Coagulation factor X Ki = 22.0 nM 7.66 In vitro evaluation of inhibitory activity against Coagulation factor X in proth... 10498204
Coagulation factor X Ki = 22.0 nM 7.66 Binding affinity on Coagulation factor X 10966741
Coagulation factor X IC50 = 27.1 nM 7.57 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 31.5 nM 7.5 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 32.0 nM 7.5 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 32.4 nM 7.49 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 37.4 nM 7.43 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 37.0 nM 7.43 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 37.7 nM 7.42 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 42.1 nM 7.38 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 = 42.7 nM 7.37 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 43.7 nM 7.36 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 85.35 nM 7.07 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X Kd = 106.77 nM 6.97 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 21
10498204 10.1016/s0960-894x(99)00421-7 Unchecked 5
20503967 10.1021/jm100146h Canis familiaris 2
10966741 10.1021/jm000940u Coagulation factor X 1
10966741 10.1021/jm000940u Trypsin II 1
10966741 10.1021/jm000940u Prothrombin 1
10498204 10.1016/s0960-894x(99)00421-7 Coagulation factor X 1
10498204 10.1016/s0960-894x(99)00421-7 ADMET 1
20503967 10.1021/jm100146h Coagulation factor X 1

Data from ChEMBL 36 via Core Engine