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Compound Detail

CHEMBL1215741

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CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215741
Phase Preclinical
Structure Type MOL
InChI Key AMUHXLKGSWMZEA-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.48
ALogP
6
HBA
2
HBD
82.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O5
MW 440.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 7.55
Kd 1 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.17 9.17 0.7 1
HCT-116
CHEMBL394
 IC50 7.55 7.55 28.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.68 nM 9.17 Binding affinity to Hsp90 N-terminal ATPase domain by isothermal titration calor... 20662534
HCT-116 IC50 = 28.0 nM 7.55 Cytotoxicity against human HCT116 cells by Alamar blue assay 20662534

Literature References

PubMed DOI Target Context # Activities
20662534 10.1021/jm100060b Voltage-gated inwardly rectifying potassium channel KCNH2 2
20662534 10.1021/jm100060b No relevant target 2
20662534 10.1021/jm100060b HCT-116 1
20662534 10.1021/jm100060b Unchecked 1

Data from ChEMBL 36 via Core Engine