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Compound Detail

CHEMBL5559963

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Cc1cc(Oc2ccc(-c3cc(O)c(C#N)c(NCCN(C)C)c3)cc2)cc(C)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559963
Phase Preclinical
Structure Type MOL
InChI Key AUKULHJQMWVNRD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.90
ALogP
6
HBA
3
HBD
94.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O2
MW 416.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 410.0 nM 6.39 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