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

CHEMBL5180990

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
C1=C(CCN2COc3c(ccc4cccnc34)C2)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180990
Phase Preclinical
Structure Type MOL
InChI Key NIKJGKHPOXGQAR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.28
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O
MW 294.40
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.00

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 6.92 6.92 120.0 1
Daoy
CHEMBL612519
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 120.0 nM 6.92 Antiproliferative activity against human A375 cells assessed as reduction in cel... 35978701
Daoy IC50 = 230.0 nM 6.64 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 35978701

Literature References

PubMed DOI Target Context # Activities
35978701 10.1021/acsmedchemlett.2c00249 Daoy 1
35978701 10.1021/acsmedchemlett.2c00249 A-375 1
35978701 10.1021/acsmedchemlett.2c00249 Unchecked 1

Data from ChEMBL 36 via Core Engine