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

CHEMBL4874936

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
Nc1nc2cc(-c3nn(CCCCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874936
Phase Preclinical
Structure Type MOL
InChI Key SGUDTDCWAOYANI-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.04
ALogP
10
HBA
4
HBD
171.0
PSA (Ų)
0.16
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N8O3
MW 438.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 11 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.83 5.83 1470.0 1
HepG2
CHEMBL395
 IC50 5.58 5.58 2610.0 1
HCT-116
CHEMBL394
 IC50 5.53 5.53 2980.0 1
CNE-2
CHEMBL4296409
 IC50 5.49 5.49 3240.0 1
SNU-423
CHEMBL1075584
 IC50 5.31 5.31 4940.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.05 5.05 8890.0 1
HeLa
CHEMBL399
 IC50 4.99 4.99 10180.0 1
A549
CHEMBL392
 IC50 4.88 4.88 13150.0 1
PLC-PRF-5
CHEMBL1075561
 IC50 4.62 4.62 24040.0 1
MDA-MB-231
CHEMBL400
 IC50 4.52 4.52 30330.0 1
MCF7
CHEMBL387
 IC50 4.38 4.38 42130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 1470.0 nM 5.83 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 34509167
HepG2 IC50 = 2610.0 nM 5.58 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 34509167
HCT-116 IC50 = 2980.0 nM 5.53 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 34509167
CNE-2 IC50 = 3240.0 nM 5.49 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 34509167
SNU-423 IC50 = 4940.0 nM 5.31 Antiproliferative activity against human SNU-423 cells assessed as inhibition of... 34509167
Hep 3B2 IC50 = 8890.0 nM 5.05 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 34509167
HeLa IC50 = 10180.0 nM 4.99 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 34509167
A549 IC50 = 13150.0 nM 4.88 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34509167
PLC-PRF-5 IC50 = 24040.0 nM 4.62 Antiproliferative activity against human PLC-PRF-5 cells assessed as inhibition ... 34509167
MDA-MB-231 IC50 = 30330.0 nM 4.52 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34509167
MCF7 IC50 = 42130.0 nM 4.38 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34509167

Literature References

PubMed DOI Target Context # Activities
34509167 10.1016/j.ejmech.2021.113824 HepG2 1
34509167 10.1016/j.ejmech.2021.113824 MDA-MB-231 1
34509167 10.1016/j.ejmech.2021.113824 HCT-116 1
34509167 10.1016/j.ejmech.2021.113824 MCF7 1
34509167 10.1016/j.ejmech.2021.113824 HeLa 1
34509167 10.1016/j.ejmech.2021.113824 CNE-2 1
34509167 10.1016/j.ejmech.2021.113824 A549 1
34509167 10.1016/j.ejmech.2021.113824 Huh-7 1
34509167 10.1016/j.ejmech.2021.113824 SNU-423 1
34509167 10.1016/j.ejmech.2021.113824 SK-HEP1 1
34509167 10.1016/j.ejmech.2021.113824 Bel-7402 1
34509167 10.1016/j.ejmech.2021.113824 Hep 3B2 1
34509167 10.1016/j.ejmech.2021.113824 PLC-PRF-5 1
34509167 10.1016/j.ejmech.2021.113824 Serine/threonine-protein kinase mTOR 1
34509167 10.1016/j.ejmech.2021.113824 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine