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Compound Detail

CHEMBL4862619

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CCCNc1cc(-c2cc(OC)c3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862619
Phase Preclinical
Structure Type MOL
InChI Key UIWAHRSWSQHNLS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.28
ALogP
8
HBA
1
HBD
89.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N5O3S
MW 445.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleosome-remodeling factor subunit BPTF
CHEMBL3085621
 IC50 7.2 7.2 63.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleosome-remodeling factor subunit BPTF IC50 = 63.8 nM 7.2 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