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Compound Detail

CHEMBL194186

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O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)C(=O)O1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194186
Phase Preclinical
Structure Type MOL
InChI Key DRBHMPWPYAXXIX-LBPRGKRZSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

503.9
MW (Da)
3.54
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.67
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClF3N3O5S
MW 503.89
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.92

Activity Summary

IC50 13 meas. best 9.24
Kd 2 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 9.24 9.1208 0.6 13
Coagulation factor X
CHEMBL244
 Kd 8.9 8.9 1.3 1
Coagulation factor X
CHEMBL5062
 Kd 8.69 8.69 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 0.57 nM 9.24 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.639 nM 9.19 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.686 nM 9.16 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.688 nM 9.16 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.71 nM 9.15 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.732 nM 9.13 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.766 nM 9.12 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.763 nM 9.12 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.796 nM 9.1 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.835 nM 9.08 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.834 nM 9.08 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.915 nM 9.04 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.0 nM 9.0 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X Kd = 1.262 nM 8.9 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X Kd = 2.027 nM 8.69 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 18
16161994 10.1021/jm050101d Rattus norvegicus 3
16161994 10.1021/jm050101d Coagulation factor X 2

Data from ChEMBL 36 via Core Engine