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Compound Detail

CHEMBL557915

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O=C(CN1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557915
Phase Preclinical
Structure Type MOL
InChI Key IYGIXVNAMZPBDK-CQSZACIVSA-N
2
Targets
15
Activities
3
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

474.9
MW (Da)
3.13
ALogP
6
HBA
2
HBD
83.4
PSA (Ų)
0.57
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 C22H20ClFN4O3S
MW 474.95
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.64

Activity Summary

IC50 12 meas. best 8.78
Kd 2 meas. best 8.05
Ki 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.78 8.7267 1.7 12
Coagulation factor X
CHEMBL244
 Ki 8.1 8.1 8.0 1
Coagulation factor X
CHEMBL5062
 Kd 8.05 8.05 9.0 1
Coagulation factor X
CHEMBL244
 Kd 7.85 7.85 14.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.2 mL.min-1.g-1 Homo sapiens
CL 79.2 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 1.67 nM 8.78 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 IC50 = 1.75 nM 8.76 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.76 nM 8.75 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.83 nM 8.74 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.85 nM 8.73 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.9 nM 8.72 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.89 nM 8.72 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.98 nM 8.7 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.05 nM 8.69 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.04 nM 8.69 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.07 nM 8.68 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Ki = 8.0 nM 8.1 Binding affinity to factor 10a 19200624
Coagulation factor X Kd = 8.96 nM 8.05 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 14.03 nM 7.85 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
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 ADMET 2
19200624 10.1016/j.ejmech.2008.12.025 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine