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Compound Detail

CHEMBL5076367

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O=C1NC(=O)C(CNC(=O)c2cnn(-c3ccc(F)cc3)n2)(C2CCCCC2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076367
Phase Preclinical
Structure Type MOL
InChI Key BHHNWBVPKKGFOS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
1.29
ALogP
6
HBA
3
HBD
118.0
PSA (Ų)
0.65
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 C19H21FN6O3
MW 400.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.40

Activity Summary

IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.85 6.62 14.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14.0 nM 7.85 Inhibition of recombinant rat/human ADAMTS7 hybrid using HiLyteFluor-488 DELSSMV... -
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of recombinant rat/human ADAMTS12 hybrid using HiLyteFluor-488 DELSSM... -

Data from ChEMBL 36 via Core Engine