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Compound Detail

CHEMBL1215540

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O=C(c1cc(C2CC2)c(O)cc1O)N1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215540
Phase Preclinical
Structure Type MOL
InChI Key OHYDZLGYBUJAFY-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
3.13
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO3
MW 295.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.17

Activity Summary

IC50 1 meas. best 6.75
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 6.75 6.75 180.0 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 = 180.0 nM 6.75 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