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Compound Detail

CHEMBL1578385

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O=C(c1ccco1)n1nc(-c2cccnc2)nc1NCc1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1578385
Phase Preclinical
Structure Type MOL
InChI Key OZZFNYNSTKJOIL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

335.3
MW (Da)
2.83
ALogP
8
HBA
1
HBD
99.0
PSA (Ų)
0.60
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 C17H13N5O3
MW 335.32
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.04

Activity Summary

IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 6.87 6.87 133.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 133.74 nM 6.87 PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay:... -

Data from ChEMBL 36 via Core Engine