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Compound Detail

CHEMBL5573430

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CNc1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1

Basic Information

ChEMBL ID CHEMBL5573430
Phase Preclinical
Structure Type MOL
InChI Key VOWLBSYAZZLERH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
3.83
ALogP
8
HBA
2
HBD
74.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H40N6O2
MW 456.64
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spindlin-1
CHEMBL4523509
IC50 5.69 5.69 2060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spindlin-1 IC50 = 2060.0 nM 5.69 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