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Compound Detail

CHEMBL5075426

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Cc1cccc(-n2ncc(C(=O)NC[C@@]3(C4CC4)NC(=O)NC3=O)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075426
Phase Preclinical
Structure Type MOL
InChI Key DEIJJDSNTZDVCL-KRWDZBQOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
0.29
ALogP
6
HBA
3
HBD
118.0
PSA (Ų)
0.67
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 C17H18N6O3
MW 354.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.77 6.215 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 170.0 nM 6.77 Inhibition of recombinant rat/human ADAMTS7 hybrid using HiLyteFluor-488 DELSSMV... -
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of recombinant rat/human ADAMTS12 hybrid using HiLyteFluor-488 DELSSM... -

Data from ChEMBL 36 via Core Engine