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Compound Detail

CHEMBL5268579

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C=CC(=O)N1CCC(n2cc(-c3[nH]c4c(C#N)cnn4c(=O)c3C(C)C)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268579
Phase Preclinical
Structure Type MOL
InChI Key CFMUMBMZOKAIEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
2.23
ALogP
7
HBA
1
HBD
112.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N7O2
MW 405.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 49.0 nM 7.31 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