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Compound Detail

CHEMBL322165

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N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322165
Phase Preclinical
Structure Type MOL
InChI Key CCIUEYWVRCQMRD-HSZRJFAPSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
1.31
ALogP
5
HBA
3
HBD
136.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O4S
MW 493.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.03

Activity Summary

Ki 9 meas. best 7.64
IC50 3 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL4471
 Ki 7.64 7.64 23.0 1
ADMET
CHEMBL612558
 IC50 7.2 6.6067 63.0 3
Trypsin II
CHEMBL4472
 Ki 7.14 7.14 73.0 1
Plasminogen
CHEMBL1801
 Ki 5.48 5.48 3300.0 1
Plasma kallikrein
CHEMBL2000
 Ki 5.48 5.48 3300.0 1
Coagulation factor X
CHEMBL3656
 Ki 5.01 5.01 9700.0 1
Vitamin K-dependent protein C
CHEMBL4444
 Ki 4.99 4.99 10300.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 4.47 4.47 34000.0 1
Coagulation factor XII
CHEMBL2821
 Ki 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 23.0 nM 7.64 Inhibitory activity against thrombin 9301673
ADMET IC50 = 63.0 nM 7.2 Concentration for doubling of thrombin time 9301673
Trypsin II Ki = 73.0 nM 7.14 Inhibitory activity against trypsin 9301673
ADMET IC50 = 350.0 nM 6.46 Concentration for doubling of partial thromboplastin time 9301673
ADMET IC50 = 700.0 nM 6.16 Concentration for doubling of prothrombin time 9301673
Plasma kallikrein Ki = 3300.0 nM 5.48 Inhibitory activity against Kallikrein (PK) 9301673
Plasminogen Ki = 3300.0 nM 5.48 Inhibitory activity against Plasmin. 9301673
Coagulation factor X Ki = 9700.0 nM 5.01 Inhibitory activity against coagulation factor X. 9301673
Vitamin K-dependent protein C Ki = 10300.0 nM 4.99 Inhibitory activity against Activated protein C 9301673
Urokinase-type plasminogen activator Ki = 34000.0 nM 4.47 Inhibitory activity against UK. 9301673
Coagulation factor XII Ki = 53000.0 nM 4.28 Inhibitory activity against Coagulation factor XII 9301673

Literature References

PubMed DOI Target Context # Activities
9301673 10.1021/jm960668h ADMET 3
9301673 10.1021/jm960668h Prothrombin 1
9301673 10.1021/jm960668h Coagulation factor X 1
9301673 10.1021/jm960668h Coagulation factor XII 1
9301673 10.1021/jm960668h Vitamin K-dependent protein C 1
9301673 10.1021/jm960668h Plasma kallikrein 1
9301673 10.1021/jm960668h Kallikrein-1 1
9301673 10.1021/jm960668h Plasminogen 1
9301673 10.1021/jm960668h Urokinase-type plasminogen activator 1
9301673 10.1021/jm960668h Tissue-type plasminogen activator 1
9301673 10.1021/jm960668h Trypsin II 1

Data from ChEMBL 36 via Core Engine