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Compound Detail

CHEMBL5078331

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O=C1NC(=O)C(CNC(=O)c2cnn(-c3cccc(F)c3)n2)(c2nccs2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078331
Phase Preclinical
Structure Type MOL
InChI Key FUWMJWLBVUZDCM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
0.33
ALogP
8
HBA
3
HBD
130.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12FN7O3S
MW 401.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.86

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.92 7.07 12.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.0 nM 7.92 Inhibition of recombinant rat/human ADAMTS7 hybrid using HiLyteFluor-488 DELSSMV... -
Unchecked IC50 = 600.0 nM 6.22 Inhibition of recombinant rat/human ADAMTS12 hybrid using HiLyteFluor-488 DELSSM... -

Data from ChEMBL 36 via Core Engine