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Compound Detail

CHEMBL5418529

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O=C(NC1CCC(F)(F)CC1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418529
Phase Preclinical
Structure Type MOL
InChI Key PKEMMZZQSKPHHM-ZWKOTPCHSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.85
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26F2N2O
MW 348.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LSD1/CoREST complex
CHEMBL3137262
 IC50 6.64 6.64 230.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LSD1/CoREST complex IC50 = 230.0 nM 6.64 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 2
35749987 10.1016/j.ejmech.2022.114522 LSD1/CoREST complex 1

Data from ChEMBL 36 via Core Engine