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Compound Detail

CHEMBL327600

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COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327600
Phase Preclinical
Structure Type MOL
InChI Key LDJWHJQMWPYZLV-NRFANRHFSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.21
ALogP
5
HBA
3
HBD
125.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O4S
MW 452.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.10

Activity Summary

Ki 13 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.33 7.33 47.0 4
Coagulation factor X
CHEMBL3656
 Ki 7.33 7.33 47.0 1
Serine protease 1
CHEMBL209
 Ki 6.07 6.07 850.0 1
Trypsin II
CHEMBL4472
 Ki 6.07 6.07 850.0 2
Vitamin K-dependent protein C
CHEMBL4444
 Ki 5.92 5.92 1200.0 1
Prothrombin
CHEMBL204
 Ki 5.85 5.8467 1400.0 3
Plasminogen
CHEMBL1801
 Ki 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 47.0 nM 7.33 Binding affinity against serine protease Coagulation factor X 10509929
Coagulation factor X Ki = 47.0 nM 7.33 Compound was evaluated for the inhibition of human Coagulation factor Xa 10479288
Coagulation factor X Ki = 47.0 nM 7.33 Inhibition of human coagulation factor Xa 10479289
Coagulation factor X Ki = 47.0 nM 7.33 In vitro evaluation of inhibitory activity against Coagulation factor X in proth... 10498204
Coagulation factor X Ki = 47.0 nM 7.33 Inhibition of factor 10a 20503967
Trypsin II Ki = 850.0 nM 6.07 Inhibitory activity against bovine pancreatic trypsin 10479288
Trypsin II Ki = 853.0 nM 6.07 Inhibition of bovine pancreatic trypsin 10479289
Serine protease 1 Ki = 850.0 nM 6.07 In vitro evaluation of inhibitory activity against trypsin 10498204
Vitamin K-dependent protein C Ki = 1200.0 nM 5.92 Compound was evaluated for the inhibition of activated protein C (aPC) 10479288
Prothrombin Ki = 1400.0 nM 5.85 Inhibition of human thrombin 10479288
Prothrombin Ki = 1400.0 nM 5.85 In vitro evaluation of inhibitory activity against Coagulation factor II in prot... 10498204
Prothrombin Ki = 1430.0 nM 5.84 Inhibition of human coagulation factor II 10479289
Plasminogen Ki = 4700.0 nM 5.33 Compound was evaluated for the inhibition of plasmin 10479288

Literature References

PubMed DOI Target Context # Activities
10479289 10.1021/jm990041+ Coagulation factor X 6
20503967 10.1021/jm100146h Unchecked 2
10479289 10.1021/jm990041+ Trypsin II 1
20503967 10.1021/jm100146h Coagulation factor X 1
10498204 10.1016/s0960-894x(99)00421-7 Serine protease 1 1
10498204 10.1016/s0960-894x(99)00421-7 Prothrombin 1
10498204 10.1016/s0960-894x(99)00421-7 Coagulation factor X 1
10498204 10.1016/s0960-894x(99)00421-7 No relevant target 1
10479289 10.1021/jm990041+ Tissue factor 1
10479289 10.1021/jm990041+ No relevant target 1
10509929 10.1016/s0960-894x(99)00466-7 Coagulation factor X 1
10479289 10.1021/jm990041+ Prothrombin 1
10479288 10.1021/jm990040h Tissue-type plasminogen activator 1
10479288 10.1021/jm990040h Plasminogen 1
10479288 10.1021/jm990040h Vitamin K-dependent protein C 1
10479288 10.1021/jm990040h Trypsin II 1
10479288 10.1021/jm990040h Prothrombin 1
10479288 10.1021/jm990040h Coagulation factor X 1

Data from ChEMBL 36 via Core Engine