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Compound Detail

CHEMBL1215468

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COc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215468
Phase Preclinical
Structure Type MOL
InChI Key RFBYLLKEEZKILL-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.68
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO3
MW 311.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 5.6
Kd 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 7.82 7.82 15.0 1
HCT-116
CHEMBL394
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 15.0 nM 7.82 Binding affinity to Hsp90 N-terminal ATPase domain by isothermal titration calor... 20662534
HCT-116 IC50 = 2500.0 nM 5.6 Cytotoxicity against human HCT116 cells by Alamar blue assay 20662534

Literature References

PubMed DOI Target Context # Activities
20662534 10.1021/jm100060b HCT-116 1
20662534 10.1021/jm100060b Unchecked 1

Data from ChEMBL 36 via Core Engine