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Compound Detail

CHEMBL3942651

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COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5nc(N)[nH]c5c4)C3=O)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3942651
Phase Preclinical
Structure Type MOL
InChI Key BTOKMAIVSPYLMD-FQEVSTJZSA-N
1
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
2.39
ALogP
6
HBA
3
HBD
130.4
PSA (Ų)
0.40
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 C23H23N5O4S
MW 465.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.14

Activity Summary

IC50 12 meas. best 5.52
Kd 2 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Kd 6.94 6.28 115.5 2
Coagulation factor X
CHEMBL244
 IC50 5.52 5.4025 3040.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Kd = 115.5 nM 6.94 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X Kd = 2387.5 nM 5.62 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 3040.0 nM 5.52 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3190.0 nM 5.5 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3280.0 nM 5.48 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3340.0 nM 5.48 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3550.0 nM 5.45 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3750.0 nM 5.43 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3740.0 nM 5.43 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3950.0 nM 5.4 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4280.0 nM 5.37 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4630.0 nM 5.33 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 5070.0 nM 5.29 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7020.0 nM 5.15 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 18

Data from ChEMBL 36 via Core Engine