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

CHEMBL5613290

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
Cc1cc(-c2[nH]ncc2-c2ccc3c(c2)CCO3)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613290
Phase Preclinical
Structure Type MOL
InChI Key GIMCWZRQKONHNE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.54
ALogP
3
HBA
1
HBD
50.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O
MW 327.39
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 3 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-30
CHEMBL4513130
 IC50 6.31 6.31 491.0 1
HCT-116
CHEMBL394
 IC50 6.13 6.13 740.0 1
MGC-803
CHEMBL3706566
 IC50 5.49 5.49 3236.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-30 IC50 = 491.0 nM 6.31 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38901104
HCT-116 IC50 = 740.0 nM 6.13 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38901104
MGC-803 IC50 = 3236.0 nM 5.49 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38901104

Literature References

PubMed DOI Target Context # Activities
38901104 10.1016/j.ejmech.2024.116611 MGC-803 1
38901104 10.1016/j.ejmech.2024.116611 KYSE-30 1
38901104 10.1016/j.ejmech.2024.116611 HCT-116 1

Data from ChEMBL 36 via Core Engine