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

CHEMBL4174126

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
C#CCOC(=O)CC1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cncc(C)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174126
Phase Preclinical
Structure Type MOL
InChI Key SYHPEAVSLQOFMY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
2.45
ALogP
7
HBA
1
HBD
100.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N2O5
MW 416.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL60/MX2
CHEMBL4296431
 IC50 7.0 7.0 99.0 1
HL-60
CHEMBL383
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL60/MX2 IC50 = 99.0 nM 7.0 Cytotoxicity against human HL60/MX2 assessed as inhibition of cell growth incuba... 37690265
HL-60 IC50 = 260.0 nM 6.58 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 37690265

Literature References

PubMed DOI Target Context # Activities
29995404 10.1021/acs.jmedchem.8b00813 Unchecked 4
29995404 10.1021/acs.jmedchem.8b00813 HL60/MX2 2
29995404 10.1021/acs.jmedchem.8b00813 HL-60 2
29995404 10.1021/acs.jmedchem.8b00813 NCI/ADR-RES 1
29995404 10.1021/acs.jmedchem.8b00813 OVCAR-8 1
29995404 10.1021/acs.jmedchem.8b00813 Bone marrow cell 1
37690265 10.1016/j.ejmech.2023.115792 HL-60 1
37690265 10.1016/j.ejmech.2023.115792 HL60/MX2 1

Data from ChEMBL 36 via Core Engine