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Compound Detail

CHEMBL3586646

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Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586646
Phase Preclinical
Structure Type MOL
InChI Key LBOBFSYTLJJUGA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
3.42
ALogP
4
HBA
1
HBD
67.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9FN4O
MW 280.26
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.94

Activity Summary

Kd 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
26S proteasome non-ATPase regulatory subunit 11
CHEMBL3831212
 Kd 5.07 5.07 8530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
26S proteasome non-ATPase regulatory subunit 11 Kd = 8530.0 nM 5.07 Binding affinity to biotinylated recombinant Rpn6 (unknown origin) assessed as d... 35253427

Literature References

PubMed DOI Target Context # Activities
26111355 10.1021/acs.jmedchem.5b00170 Nuclear factor erythroid 2-related factor 2 23
26111355 10.1021/acs.jmedchem.5b00170 Mus musculus 10
30196061 10.1016/j.ejmech.2018.08.071 Nuclear factor erythroid 2-related factor 2 6
31859162 10.1016/j.bmcl.2019.126853 Nuclear factor erythroid 2-related factor 2 6
35253427 10.1021/acs.jmedchem.1c02210 Unchecked 5
26111355 10.1021/acs.jmedchem.5b00170 No relevant target 4
31411465 10.1021/acs.jmedchem.9b00723 Kelch-like ECH-associated protein 1 4
35253427 10.1021/acs.jmedchem.1c02210 THP-1 4
35253427 10.1021/acs.jmedchem.1c02210 Nuclear factor erythroid 2-related factor 2 4
30196061 10.1016/j.ejmech.2018.08.071 No relevant target 2
26111355 10.1021/acs.jmedchem.5b00170 HCT-116 1
30196061 10.1016/j.ejmech.2018.08.071 HepG2 1
30196061 10.1016/j.ejmech.2018.08.071 L02 1
31411465 10.1021/acs.jmedchem.9b00723 No relevant target 1
35253427 10.1021/acs.jmedchem.1c02210 26S proteasome non-ATPase regulatory subunit 11 1

Data from ChEMBL 36 via Core Engine