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Compound Detail

CHEMBL5290962

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C=CC(=O)NCCOc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290962
Phase Preclinical
Structure Type MOL
InChI Key GAWCCMHWAMQURK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.37
ALogP
6
HBA
2
HBD
112.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O3
MW 391.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 17.0 nM 7.77 Inhibition of KDM5B (unknown origin) 32883639

Literature References

PubMed DOI Target Context # Activities
32883639 10.1016/j.ejmech.2020.112760 Lysine-specific demethylase 5B 1

Data from ChEMBL 36 via Core Engine