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Compound Detail

CHEMBL197624

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O=C(NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197624
Phase Preclinical
Structure Type MOL
InChI Key RCVMZVZBCGIKNQ-ZDUSSCGKSA-N
2
Targets
17
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
2.71
ALogP
6
HBA
2
HBD
73.9
PSA (Ų)
0.75
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 C19H20ClFN4O3S
MW 438.91
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.97

Activity Summary

IC50 14 meas. best 7.61
Kd 3 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL5062
 Kd 7.62 7.62 24.2 1
Coagulation factor X
CHEMBL244
 IC50 7.61 7.3936 24.6 14
Coagulation factor X
CHEMBL244
 Kd 7.35 7.345 44.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Kd = 24.2 nM 7.62 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X IC50 = 24.6 nM 7.61 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 25.8 nM 7.59 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 28.1 nM 7.55 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 30.1 nM 7.52 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 32.8 nM 7.48 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 34.1 nM 7.47 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 33.8 nM 7.47 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 34.7 nM 7.46 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 36.9 nM 7.43 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 37.9 nM 7.42 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 38.1 nM 7.42 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 40.3 nM 7.39 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 44.75 nM 7.35 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X Kd = 45.75 nM 7.34 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 140.0 nM 6.85 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X IC50 = 140.0 nM 6.85 Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was mea... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 21
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine