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Compound Detail

CHEMBL5406073

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C=C(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406073
Phase Preclinical
Structure Type MOL
InChI Key SMGDSZYHDVXNFO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
6.27
ALogP
4
HBA
1
HBD
53.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N4
MW 432.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.23 7.23 58.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 58.5 nM 7.23 Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2... 37849536

Literature References

PubMed DOI Target Context # Activities
37849536 10.1021/acsmedchemlett.3c00292 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine