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Compound Detail

CHEMBL4875586

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CN(C)CCCn1ccc2cc(-c3cc(N(C)C)nc(S(C)(=O)=O)n3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875586
Phase Preclinical
Structure Type MOL
InChI Key IKKXGWXGSUOKFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.52
ALogP
7
HBA
0
HBD
71.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N5O2S
MW 401.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleosome-remodeling factor subunit BPTF
CHEMBL3085621
 IC50 4.83 4.83 14700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleosome-remodeling factor subunit BPTF IC50 = 14700.0 nM 4.83 Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed... 34375106

Literature References

PubMed DOI Target Context # Activities
34375106 10.1021/acs.jmedchem.1c00721 Nucleosome-remodeling factor subunit BPTF 1

Data from ChEMBL 36 via Core Engine