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

CHEMBL4093287

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
Cc1cccc2c3c(ccc12)-c1occ(CN2CCCC2)c1C(=O)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093287
Phase Preclinical
Structure Type MOL
InChI Key FUGGCBIXQVFDAE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
4.38
ALogP
4
HBA
0
HBD
50.5
PSA (Ų)
0.65
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 C22H19NO3
MW 345.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.28

Activity Summary

IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.8 5.8 1590.0 1
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 1590.0 nM 5.8 Antiproliferative activity against human KB cells after 72 hrs by sulforhodamine... 29294282
Unchecked IC50 = 1790.0 nM 5.75 Antiproliferative activity against human KB/VCR cells after 72 hrs by sulforhoda... 29294282

Literature References

PubMed DOI Target Context # Activities
29294282 10.1021/acs.jmedchem.7b01259 KB 1
29294282 10.1021/acs.jmedchem.7b01259 Unchecked 1

Data from ChEMBL 36 via Core Engine