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Compound Detail

CHEMBL2448099

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CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCOCC4)cc3C2)c(O)cc1O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448099
Phase Preclinical
Structure Type MOL
InChI Key PVEHZKZYXQZDBI-UHFFFAOYSA-N
Parent Compound CHEMBL1215679
Active Moiety CHEMBL1215679
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.21
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29ClN2O4
MW 432.95
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 7.3
Kd 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.92 8.92 1.2 1
HCT-116
CHEMBL394
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.2 nM 8.92 Binding affinity to Hsp90 N-terminal ATPase domain by isothermal titration calor... 20662534
HCT-116 IC50 = 50.0 nM 7.3 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 No relevant target 2
20662534 10.1021/jm100060b HCT-116 1
20662534 10.1021/jm100060b Unchecked 1

Data from ChEMBL 36 via Core Engine