Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4162935

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)Nc1ccc(C(=O)NCCN2CCCC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162935
Phase Preclinical
Structure Type MOL
InChI Key IVKONFMKPHJIFL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
2.43
ALogP
8
HBA
2
HBD
122.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N6O4
MW 466.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.92

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 5.09 5.09 8090.0 1
MCF7
CHEMBL387
 IC50 5.08 5.08 8410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 8090.0 nM 5.09 Antiproliferative activity against human SKBR3 cells incubated for 72 hrs by MTT... 29028527
MCF7 IC50 = 8410.0 nM 5.08 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527

Literature References

PubMed DOI Target Context # Activities
29028527 10.1016/j.ejmech.2017.07.080 Heat shock protein HSP90 3
29028527 10.1016/j.ejmech.2017.07.080 MCF7 2
29028527 10.1016/j.ejmech.2017.07.080 SK-BR-3 1

Data from ChEMBL 36 via Core Engine