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

CHEMBL4847792

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
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4847792
Phase Preclinical
Structure Type MOL
InChI Key RBIDWNBURIJNJL-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.41
ALogP
8
HBA
4
HBD
147.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N8O2
MW 394.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.76

Activity Summary

IC50 12 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-423
CHEMBL1075584
 IC50 5.12 5.12 7500.0 1
HCT-116
CHEMBL394
 IC50 5.01 5.01 9860.0 1
HepG2
CHEMBL395
 IC50 4.99 4.99 10300.0 1
SK-HEP1
CHEMBL614912
 IC50 4.83 4.83 14700.0 1
CNE-2
CHEMBL4296409
 IC50 4.71 4.71 19480.0 1
MCF7
CHEMBL387
 IC50 4.7 4.7 19800.0 1
HeLa
CHEMBL399
 IC50 4.66 4.66 21980.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.58 4.58 26250.0 1
Bel-7402
CHEMBL614279
 IC50 4.51 4.51 30800.0 1
MDA-MB-231
CHEMBL400
 IC50 4.42 4.42 37670.0 1
A549
CHEMBL392
 IC50 4.3 4.3 50040.0 1
Huh-7
CHEMBL614039
 IC50 4.29 4.29 50860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-423 IC50 = 7500.0 nM 5.12 Antiproliferative activity against human SNU-423 cells assessed as inhibition of... 34509167
HCT-116 IC50 = 9860.0 nM 5.01 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 34509167
HepG2 IC50 = 10300.0 nM 4.99 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 34509167
SK-HEP1 IC50 = 14700.0 nM 4.83 Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... 34509167
CNE-2 IC50 = 19480.0 nM 4.71 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 34509167
MCF7 IC50 = 19800.0 nM 4.7 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34509167
HeLa IC50 = 21980.0 nM 4.66 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 34509167
Hep 3B2 IC50 = 26250.0 nM 4.58 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 34509167
Bel-7402 IC50 = 30800.0 nM 4.51 Antiproliferative activity against human Bel-7402 cells assessed as inhibition o... 34509167
MDA-MB-231 IC50 = 37670.0 nM 4.42 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34509167
A549 IC50 = 50040.0 nM 4.3 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34509167
Huh-7 IC50 = 50860.0 nM 4.29 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 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