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Compound Detail

CHEMBL3196377

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CCOC(=O)c1c(C)oc2c1c(/C=N/CC1CCCO1)c(O)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3196377
Phase Preclinical
Structure Type MOL
InChI Key QLBYRCZIIIFQSB-FSJBWODESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.37
ALogP
6
HBA
1
HBD
81.3
PSA (Ų)
0.52
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 C22H23NO5
MW 381.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.18

Activity Summary

IC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP90
CHEMBL2095165
 IC50 4.88 4.88 13307.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP90 IC50 = 13307.0 nM 4.88 PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a... -

Data from ChEMBL 36 via Core Engine