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Compound Detail

CHEMBL5565355

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CN(C)CCNc1cc(-c2ccc(OC3CCCCC3)cc2)cc(CC(=O)O)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565355
Phase Preclinical
Structure Type MOL
InChI Key YNAWKTDARZRMFX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
4.54
ALogP
5
HBA
2
HBD
85.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O3
MW 421.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of N-terminal 6xHis tagged human Hsp70 expressed in Escherichia coli ... 39012838

Literature References

PubMed DOI Target Context # Activities
39012838 10.1021/acs.jmedchem.4c00780 Unchecked 3

Data from ChEMBL 36 via Core Engine