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Compound Detail

CHEMBL196539

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Nc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCOCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196539
Phase Preclinical
Structure Type MOL
InChI Key INLXEGDYWOAZAA-LBPRGKRZSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
2.10
ALogP
7
HBA
2
HBD
114.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClN4O5S
MW 450.90
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.84

Activity Summary

IC50 13 meas. best 9.18
Kd 3 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 9.18 9.07 0.7 13
Coagulation factor X
CHEMBL244
 Kd 8.64 8.39 2.3 2
Coagulation factor X
CHEMBL5062
 Kd 8.55 8.55 2.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 0.658 nM 9.18 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.676 nM 9.17 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.742 nM 9.13 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.737 nM 9.13 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.765 nM 9.12 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.787 nM 9.1 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.803 nM 9.1 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.808 nM 9.09 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.824 nM 9.08 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.839 nM 9.08 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.854 nM 9.07 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.863 nM 9.06 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 2.3 nM 8.64 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 2.5 nM 8.6 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X Kd = 2.805 nM 8.55 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 7.16 nM 8.14 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
16161994 10.1021/jm050101d Coagulation factor X 2
16161994 10.1021/jm050101d Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine