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Compound Detail

CHEMBL5593870

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COc1cc2c(NC3CCN(C(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1

Basic Information

ChEMBL ID CHEMBL5593870
Phase Preclinical
Structure Type MOL
InChI Key ABUMYJOVRKFPTN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.7
MW (Da)
3.85
ALogP
8
HBA
1
HBD
66.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H42N6O2
MW 470.66
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spindlin-1
CHEMBL4523509
IC50 5.1 5.1 7970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spindlin-1 IC50 = 7970.0 nM 5.1 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