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Compound Detail

CHEMBL5573051

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COc1cc2c(N3CCCCC3)nc(N)nc2cc1OCCCN1CCCC1

Basic Information

ChEMBL ID CHEMBL5573051
Phase Preclinical
Structure Type MOL
InChI Key JZLXOLNLZXXNFA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
3.08
ALogP
7
HBA
1
HBD
76.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N5O2
MW 385.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spindlin-1
CHEMBL4523509
IC50 5.88 5.88 1320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spindlin-1 IC50 = 1320.0 nM 5.88 Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21... 38533580

Literature References

PubMed DOI Target Context # Activities
38533580 10.1021/acs.jmedchem.4c00121 Spindlin-1 1

Data from ChEMBL 36 via Core Engine