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Compound Detail

CHEMBL1215744

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CC(C)c1cc(C(=O)N2Cc3cccc(OCCN(C)C)c3C2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215744
Phase Preclinical
Structure Type MOL
InChI Key IVIKKSNFTPZPFF-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
3.32
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O4
MW 384.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 7.8
Kd 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.85 8.85 1.4 1
HCT-116
CHEMBL394
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.4 nM 8.85 Binding affinity to Hsp90 N-terminal ATPase domain by isothermal titration calor... 20662534
HCT-116 IC50 = 16.0 nM 7.8 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 3A4 1

Data from ChEMBL 36 via Core Engine