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Compound Detail

CHEMBL93087

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Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(=N)N)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93087
Phase Preclinical
Structure Type MOL
InChI Key JSQZLEYFOOSZPU-UHFFFAOYSA-N
3
Targets
17
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
4.83
ALogP
3
HBA
3
HBD
83.9
PSA (Ų)
0.31
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 C27H28N4O
MW 424.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

IC50 12 meas. best 7.24
Kd 3 meas. best 7.64
Ki 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.05 8.05 9.0 1
Coagulation factor X
CHEMBL244
 Kd 7.64 7.28 23.1 2
Coagulation factor X
CHEMBL244
 IC50 7.24 7.1583 57.0 12
Coagulation factor X
CHEMBL5062
 Kd 7.04 7.04 90.1 1
Prothrombin
CHEMBL204
 Ki 5.85 5.85 1420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 9.0 nM 8.05 Inhibition of Coagulation factor Xa 12061878
Coagulation factor X Kd = 23.05 nM 7.64 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 57.0 nM 7.24 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 57.3 nM 7.24 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 64.5 nM 7.19 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 67.7 nM 7.17 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 68.4 nM 7.17 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 69.9 nM 7.16 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 72.5 nM 7.14 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 72.5 nM 7.14 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 74.5 nM 7.13 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 76.3 nM 7.12 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 78.4 nM 7.11 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 81.2 nM 7.09 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 90.13 nM 7.04 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 120.33 nM 6.92 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Prothrombin Ki = 1420.0 nM 5.85 Inhibitory activity against human thrombin 12061878

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 21
12061878 10.1021/jm0111346 Coagulation factor X 1
12061878 10.1021/jm0111346 Prothrombin 1

Data from ChEMBL 36 via Core Engine