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Compound Detail

CHEMBL1580283

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COc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1

Basic Information

ChEMBL ID CHEMBL1580283
Phase Preclinical
Structure Type MOL
InChI Key LHUKOASZSVQWLA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.62
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N5O2
MW 323.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
IC50 7.6 7.6 25.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 25.21 nM 7.6 PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay:... -

Data from ChEMBL 36 via Core Engine