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Compound Detail

CHEMBL5406255

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CN(C(=O)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406255
Phase Preclinical
Structure Type MOL
InChI Key YHLPIXATFAHNPC-VQTJNVASSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.82
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O
MW 320.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LSD1/CoREST complex
CHEMBL3137262
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LSD1/CoREST complex IC50 = 860.0 nM 6.07 Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoRE... 35749987

Literature References

PubMed DOI Target Context # Activities
35749987 10.1016/j.ejmech.2022.114522 ADMET 1
35749987 10.1016/j.ejmech.2022.114522 LSD1/CoREST complex 1

Data from ChEMBL 36 via Core Engine