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Compound Detail

CHEMBL3904655

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CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Br)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904655
Phase Preclinical
Structure Type MOL
InChI Key YGFYVRAFMFBVHU-UHFFFAOYSA-N
2
Targets
16
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

497.4
MW (Da)
4.65
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.52
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 C25H29BrN4O2
MW 497.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.84

Activity Summary

IC50 12 meas. best 8.77
Kd 3 meas. best 8.7
Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.77 8.6292 1.7 12
Coagulation factor X
CHEMBL244
 Kd 8.7 8.025 2.0 2
Coagulation factor X
CHEMBL244
 Ki 8.52 8.52 3.0 1
Coagulation factor X
CHEMBL5062
 Kd 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 1.71 nM 8.77 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.8 nM 8.74 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 2.014 nM 8.7 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 2.03 nM 8.69 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.11 nM 8.68 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.17 nM 8.66 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.4 nM 8.62 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.39 nM 8.62 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.65 nM 8.58 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.66 nM 8.57 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.81 nM 8.55 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.87 nM 8.54 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.96 nM 8.53 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Ki = 3.0 nM 8.52 Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Ar... 36178213
Coagulation factor X Kd = 22.99 nM 7.64 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 44.5 nM 7.35 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
36178213 10.1021/acs.jmedchem.2c00865 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine