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Compound Detail

CHEMBL5564322

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Cc1cc(Oc2ccc(-c3cc(O)c(C#N)c(NCCN(C)C)c3)cc2)cc(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564322
Phase Preclinical
Structure Type MOL
InChI Key AEKYXQQQOBAQHA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.0
MW (Da)
5.97
ALogP
5
HBA
2
HBD
68.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClN3O2
MW 435.96
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 330.0 nM 6.48 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