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Compound Detail

CHEMBL2316050

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N=C(NCCCCNC(=N)c1ccncc1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316050
Phase Preclinical
Structure Type MOL
InChI Key AWPGTDVTNQFBNQ-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
1.79
ALogP
4
HBA
4
HBD
97.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N6
MW 296.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.42

Activity Summary

IC50 6 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.95 4.95 11176.0 1
NCI-H522
CHEMBL614387
 IC50 4.44 4.44 36620.0 1
T47D
CHEMBL614361
 IC50 4.37 4.37 42950.0 1
PA-1
CHEMBL614949
 IC50 4.31 4.31 49180.0 1
HCT-15
CHEMBL612263
 IC50 4.06 4.06 87800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 11176.0 nM 4.95 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 23202484
NCI-H522 IC50 = 36620.0 nM 4.44 Cytotoxicity against human NCI-H522 cells after 24 hrs by MTT assay 23202484
T47D IC50 = 42950.0 nM 4.37 Cytotoxicity against human T47D cells after 24 hrs by MTT assay 23202484
PA-1 IC50 = 49180.0 nM 4.31 Cytotoxicity against human PA1 cells after 24 hrs by MTT assay 23202484
HCT-15 IC50 = 87800.0 nM 4.06 Cytotoxicity against human HCT15 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