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Compound Detail

CHEMBL1215675

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CC(C)c1cc(C(=O)N2Cc3ccc(N4CCOCC4)cc3C2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215675
Phase Preclinical
Structure Type MOL
InChI Key LUCGOGCKXFESLJ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.21
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.85
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 C22H26N2O4
MW 382.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 6.7
Kd 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.57 8.57 2.7 1
HCT-116
CHEMBL394
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 2.7 nM 8.57 Binding affinity to Hsp90 N-terminal ATPase domain by isothermal titration calor... 20662534
HCT-116 IC50 = 200.0 nM 6.7 Cytotoxicity against human HCT116 cells by Alamar blue assay 20662534

Literature References

PubMed DOI Target Context # Activities
20662534 10.1021/jm100060b No relevant target 1
20662534 10.1021/jm100060b HCT-116 1
20662534 10.1021/jm100060b Unchecked 1

Data from ChEMBL 36 via Core Engine