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Compound Detail

CHEMBL213352

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COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213352
Phase Preclinical
Structure Type MOL
InChI Key YNAITOPHNFDVOT-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

538.6
MW (Da)
4.08
ALogP
8
HBA
1
HBD
108.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27FN6O3
MW 538.58
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.32

Activity Summary

Ki 4 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.13 9.13 0.7 1
Coagulation factor X
CHEMBL5062
 Ki 8.92 8.92 1.2 1
Chymotrypsinogen B
CHEMBL4796
 Ki 6.28 6.28 530.0 1
Prothrombin
CHEMBL204
 Ki 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.74 nM 9.13 Binding affinity to human f10a 16682200
Coagulation factor X Ki = 1.2 nM 8.92 Binding affinity to rabbit f10a 16682200
Chymotrypsinogen B Ki = 530.0 nM 6.28 Binding affinity to chymotrypsin 16682200
Prothrombin Ki = 1800.0 nM 5.75 Binding affinity to thrombin 16682200

Literature References

PubMed DOI Target Context # Activities
16682200 10.1016/j.bmcl.2006.04.044 Unchecked 6
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor VII/tissue factor 2
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor X 2
16682200 10.1016/j.bmcl.2006.04.044 Oryctolagus cuniculus 2
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor IX 1
16682200 10.1016/j.bmcl.2006.04.044 NON-PROTEIN TARGET 1
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor X and plasma kallikrein 1
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor VII and X 1
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor IX and X 1
16682200 10.1016/j.bmcl.2006.04.044 Plasminogen 1
16682200 10.1016/j.bmcl.2006.04.044 Prothrombin 1
16682200 10.1016/j.bmcl.2006.04.044 Trypsin 1
16682200 10.1016/j.bmcl.2006.04.044 Vitamin K-dependent protein C 1
16682200 10.1016/j.bmcl.2006.04.044 Coagulation factor VII 1
16682200 10.1016/j.bmcl.2006.04.044 Tissue-type plasminogen activator 1
16682200 10.1016/j.bmcl.2006.04.044 Urokinase-type plasminogen activator 1
16682200 10.1016/j.bmcl.2006.04.044 Chymotrypsinogen B 1
16682200 10.1016/j.bmcl.2006.04.044 Thrombin and coagulation factor X 1
16682200 10.1016/j.bmcl.2006.04.044 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine