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Compound Detail

CHEMBL564248

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O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564248
Phase Preclinical
Structure Type MOL
InChI Key KAUVVMPQUJSRIS-UHFFFAOYSA-N
2
Targets
16
Activities
3
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

472.9
MW (Da)
3.17
ALogP
8
HBA
2
HBD
110.9
PSA (Ų)
0.45
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 C20H14ClFN6O3S
MW 472.89
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.66

Activity Summary

IC50 12 meas. best 8.92
Kd 3 meas. best 8.23
Ki 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.92 8.8408 1.2 12
Coagulation factor X
CHEMBL244
 Kd 8.23 8.045 5.9 2
Coagulation factor X
CHEMBL244
 Ki 8.22 8.22 6.0 1
Coagulation factor X
CHEMBL5062
 Kd 8.12 8.12 7.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
F 10.0 % Rattus norvegicus
T1/2 0.3 hr Rattus norvegicus
T1/2 0.2 hr Rattus norvegicus
Tmax 1.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 1.19 nM 8.92 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.26 nM 8.9 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.25 nM 8.9 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.28 nM 8.89 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.35 nM 8.87 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.41 nM 8.85 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.46 nM 8.84 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.55 nM 8.81 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.53 nM 8.81 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.66 nM 8.78 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.72 nM 8.76 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.73 nM 8.76 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 5.855 nM 8.23 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X Ki = 6.0 nM 8.22 Binding affinity to factor 10a 19200624
Coagulation factor X Kd = 7.61 nM 8.12 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 13.67 nM 7.86 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
19200624 10.1016/j.ejmech.2008.12.025 Rattus norvegicus 6
19200624 10.1016/j.ejmech.2008.12.025 Plasma 2
19200624 10.1016/j.ejmech.2008.12.025 No relevant target 2
19200624 10.1016/j.ejmech.2008.12.025 Coagulation factor X 1
19200624 10.1016/j.ejmech.2008.12.025 ADMET 1

Data from ChEMBL 36 via Core Engine