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Compound Detail

CHEMBL3956658

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O=C(CCNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956658
Phase Preclinical
Structure Type MOL
InChI Key ZAKACSMWGGBPNE-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
2.52
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN3O4S
MW 407.88
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.33

Activity Summary

IC50 12 meas. best 8.25
Kd 3 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.25 8.1108 5.6 12
Coagulation factor X
CHEMBL244
 Kd 7.61 7.245 24.4 2
Coagulation factor X
CHEMBL5062
 Kd 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 5.64 nM 8.25 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 5.75 nM 8.24 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 6.55 nM 8.18 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7.29 nM 8.14 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7.55 nM 8.12 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7.92 nM 8.1 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7.98 nM 8.1 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 8.29 nM 8.08 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 8.69 nM 8.06 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 9.14 nM 8.04 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 9.74 nM 8.01 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 9.68 nM 8.01 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 24.35 nM 7.61 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X Kd = 38.03 nM 7.42 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 130.65 nM 6.88 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 21

Data from ChEMBL 36 via Core Engine