Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1215745

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)c1cc(C(=O)N2Cc3ccc(OCCN)cc3C2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215745
Phase Preclinical
Structure Type MOL
InChI Key AOPZUOIZRHXLCT-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.71
ALogP
5
HBA
3
HBD
96.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O4
MW 356.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 6.52
Kd 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.4 8.4 4.0 1
HCT-116
CHEMBL394
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 4.0 nM 8.4 Binding affinity to Hsp90 N-terminal ATPase domain by isothermal titration calor... 20662534
HCT-116 IC50 = 300.0 nM 6.52 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 HCT-116 1
20662534 10.1021/jm100060b Unchecked 1
20662534 10.1021/jm100060b Cytochrome P450 2C19 1
20662534 10.1021/jm100060b Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine