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Compound Detail

CHEMBL413155

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CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413155
Phase Preclinical
Structure Type MOL
InChI Key XOPHHKQWDWBCDG-DCSNJQJVSA-N
8
Targets
13
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

729.7
MW (Da)
3.35
ALogP
8
HBA
8
HBD
211.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41BrN8O5S
MW 729.70
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.39

Activity Summary

IC50 13 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XI
CHEMBL2820
 IC50 8.22 8.22 6.0 2
Plasma
CHEMBL613652
 IC50 8.22 8.22 6.0 1
Plasma kallikrein
CHEMBL2000
 IC50 8.0 8.0 10.0 2
Trypsin
CHEMBL2095204
 IC50 7.92 7.92 12.0 2
Coagulation factor X
CHEMBL244
 IC50 5.8 5.8 1600.0 2
Prothrombin
CHEMBL204
 IC50 5.7 5.695 2000.0 2
Vitamin K-dependent protein C
CHEMBL4444
 IC50 4.68 4.68 20700.0 1
Coagulation factor VII
CHEMBL3991
 IC50 4.42 4.42 38000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.75 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XI IC50 = 6.0 nM 8.22 Inhibition of factor 11a 17181160
Plasma IC50 = 6.0 nM 8.22 Anticoagulant activity in human plasma 17181160
Coagulation factor XI IC50 = 6.0 nM 8.22 Inhibition of human factor 11a 18053726
Plasma kallikrein IC50 = 10.0 nM 8.0 Inhibition of plasma kallikrein 17181160
Plasma kallikrein IC50 = 10.0 nM 8.0 Inhibition of kallikrein 18053726
Trypsin IC50 = 12.0 nM 7.92 Inhibition of trypsin 17181160
Trypsin IC50 = 12.0 nM 7.92 Inhibition of human trypsin 18053726
Coagulation factor X IC50 = 1600.0 nM 5.8 Inhibition of factor 10a 17181160
Coagulation factor X IC50 = 1600.0 nM 5.8 Inhibition of human factor 10a 18053726
Prothrombin IC50 = 2000.0 nM 5.7 Inhibition of human alpha-thrombin 18053726
Prothrombin IC50 = 2040.0 nM 5.69 Inhibition of thrombin 17181160
Vitamin K-dependent protein C IC50 = 20700.0 nM 4.68 Inhibition of activated protein C 17181160
Coagulation factor VII IC50 = 38000.0 nM 4.42 Inhibition of factor 7a 17181160

Literature References

PubMed DOI Target Context # Activities
17181160 10.1021/jm060978s Unchecked 6
17181160 10.1021/jm060978s Rattus norvegicus 6
17181160 10.1021/jm060978s Plasma 3
17181160 10.1021/jm060978s Coagulation factor XI 1
17181160 10.1021/jm060978s Coagulation factor X 1
17181160 10.1021/jm060978s Prothrombin 1
17181160 10.1021/jm060978s Coagulation factor VII 1
17181160 10.1021/jm060978s Plasma kallikrein 1
17181160 10.1021/jm060978s Vitamin K-dependent protein C 1
17181160 10.1021/jm060978s Trypsin 1
18053726 10.1016/j.bmc.2007.11.015 Prothrombin 1
18053726 10.1016/j.bmc.2007.11.015 Coagulation factor XI 1
18053726 10.1016/j.bmc.2007.11.015 Coagulation factor X 1
18053726 10.1016/j.bmc.2007.11.015 Plasma kallikrein 1
18053726 10.1016/j.bmc.2007.11.015 Trypsin 1

Data from ChEMBL 36 via Core Engine