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Compound Detail

CHEMBL3928201

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CCOC(C(=O)NCc1ccc(C(=N)N)cc1OCC(N)=O)c1c(F)cc(OCc2ccccn2)cc1F.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3928201
Phase Preclinical
Structure Type MOL
InChI Key YXGVEEYCJOERGZ-UHFFFAOYSA-N
Parent Compound CHEMBL3990303
Active Moiety CHEMBL3990303
1
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

527.5
MW (Da)
2.48
ALogP
7
HBA
4
HBD
162.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28ClF2N5O5
MW 563.99
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.28

Activity Summary

IC50 12 meas. best 7.82
Kd 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.82 7.5958 15.2 12
Coagulation factor X
CHEMBL244
 Kd 7.43 7.18 37.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 15.2 nM 7.82 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 20.3 nM 7.69 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 22.5 nM 7.65 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 22.8 nM 7.64 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 22.7 nM 7.64 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 22.7 nM 7.64 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 23.0 nM 7.64 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 23.6 nM 7.63 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 31.6 nM 7.5 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 33.4 nM 7.48 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 37.2 nM 7.43 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 38.9 nM 7.41 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 38.6 nM 7.41 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 116.53 nM 6.93 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 18

Data from ChEMBL 36 via Core Engine