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Compound Detail

CHEMBL156775

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Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156775
Phase Preclinical
Structure Type MOL
InChI Key WJIPVTTXLNWLTQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
3.96
ALogP
6
HBA
2
HBD
107.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O3S
MW 460.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.73

Activity Summary

Ki 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypsin
CHEMBL2095204
 Ki 6.66 6.66 220.0 1
Coagulation factor X
CHEMBL244
 Ki 6.05 6.05 890.0 1
Prothrombin
CHEMBL204
 Ki 4.68 4.68 21000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.33 mL.min-1.kg-1 Canis lupus familiaris
T1/2 5.8 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypsin Ki = 220.0 nM 6.66 In vitro activity against human trypsin. 11170646
Coagulation factor X Ki = 890.0 nM 6.05 Binding affinity against human coagulation factor X 11170646
Prothrombin Ki = 21000.0 nM 4.68 In vitro activity against human thrombin. 11170646

Literature References

PubMed DOI Target Context # Activities
11170646 10.1021/jm000409z Canis familiaris 3
11170646 10.1021/jm000409z Homo sapiens 2
11170646 10.1021/jm000409z Coagulation factor X 1
11170646 10.1021/jm000409z Prothrombin 1
11170646 10.1021/jm000409z Trypsin 1
21413808 10.1021/jm1013693 Caco-2 1
29400967 10.1021/acs.jmedchem.7b01788 ADMET 1

Data from ChEMBL 36 via Core Engine