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Compound Detail

CHEMBL370614

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Cc1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)O2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370614
Phase Preclinical
Structure Type MOL
InChI Key YWRVKEHHSZEJNV-INIZCTEOSA-N
7
Targets
23
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
2.17
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O5S
MW 415.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.73

Activity Summary

IC50 20 meas. best 9.16
Kd 3 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 9.16 8.9293 0.7 14
Coagulation factor X
CHEMBL244
 Kd 8.43 7.975 3.7 2
Coagulation factor X
CHEMBL5062
 Kd 7.83 7.83 14.7 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.01 5.01 9700.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.88 4.88 13200.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.88 4.88 13200.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.78 4.78 16700.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.72 4.72 18900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 0.684 nM 9.16 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.707 nM 9.15 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.779 nM 9.11 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.787 nM 9.1 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.993 nM 9.0 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.03 nM 8.99 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.02 nM 8.99 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.05 nM 8.98 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.06 nM 8.97 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.15 nM 8.94 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.14 nM 8.94 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.2 nM 8.92 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 3.72 nM 8.43 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 4.2 nM 8.38 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X IC50 = 4.2 nM 8.38 Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was mea... -
Coagulation factor X Kd = 14.65 nM 7.83 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 29.95 nM 7.52 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Cytochrome P450 3A4 IC50 = 9700.0 nM 5.01 CYP Inhibition Assay: Incubation of phenacetin, diclofenac, dextromethorphan, me... -
Cytochrome P450 2C19 IC50 = 13200.0 nM 4.88 CYP Inhibition Assay: Incubation of phenacetin, diclofenac, dextromethorphan, me... -
Cytochrome P450 2D6 IC50 = 13200.0 nM 4.88 CYP Inhibition Assay: Incubation of phenacetin, diclofenac, dextromethorphan, me... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 21
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine