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

CHEMBL2316052

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
N=C(NCCCN1CCN(CCCNC(=N)c2ccccn2)CC1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316052
Phase Preclinical
Structure Type MOL
InChI Key NDKJXDNCAVZVKY-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
1.40
ALogP
6
HBA
4
HBD
104.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N8
MW 408.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

IC50 6 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.68 4.68 20770.0 1
NCI-H522
CHEMBL614387
 IC50 4.66 4.66 21980.0 1
T47D
CHEMBL614361
 IC50 4.65 4.65 22520.0 1
HCT-15
CHEMBL612263
 IC50 4.6 4.6 25090.0 1
PA-1
CHEMBL614949
 IC50 4.4 4.4 39700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 20770.0 nM 4.68 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 23202484
NCI-H522 IC50 = 21980.0 nM 4.66 Cytotoxicity against human NCI-H522 cells after 24 hrs by MTT assay 23202484
T47D IC50 = 22520.0 nM 4.65 Cytotoxicity against human T47D cells after 24 hrs by MTT assay 23202484
HCT-15 IC50 = 25090.0 nM 4.6 Cytotoxicity against human HCT15 cells after 24 hrs by MTT assay 23202484
PA-1 IC50 = 39700.0 nM 4.4 Cytotoxicity against human PA1 cells after 24 hrs by MTT assay 23202484

Literature References

PubMed DOI Target Context # Activities
23202484 10.1016/j.ejmech.2012.10.046 HepG2 2
23202484 10.1016/j.ejmech.2012.10.046 PA-1 2
23202484 10.1016/j.ejmech.2012.10.046 HCT-15 2
23202484 10.1016/j.ejmech.2012.10.046 NCI-H522 2
23202484 10.1016/j.ejmech.2012.10.046 T47D 2
23202484 10.1016/j.ejmech.2012.10.046 COS-1 1
23202484 10.1016/j.ejmech.2012.10.046 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine