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Compound Detail

CHEMBL5089138

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O=C1NC(=O)C(CNC(=O)c2cnn(-c3ccc(F)cc3)n2)(c2ncsc2C2CC2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089138
Phase Preclinical
Structure Type MOL
InChI Key OIDZDEBBQKDEKA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
1.20
ALogP
8
HBA
3
HBD
130.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16FN7O3S
MW 441.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.1 7.22 8.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8.0 nM 8.1 Inhibition of recombinant rat/human ADAMTS7 hybrid using HiLyteFluor-488 DELSSMV... -
Unchecked IC50 = 460.0 nM 6.34 Inhibition of recombinant rat/human ADAMTS12 hybrid using HiLyteFluor-488 DELSSM... -

Data from ChEMBL 36 via Core Engine