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Compound Detail

CHEMBL2316042

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N=C(NCCN1CCOCC1)c1cnccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316042
Phase Preclinical
Structure Type MOL
InChI Key QXXXJFXGKSISRD-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
-0.28
ALogP
5
HBA
2
HBD
74.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17N5O
MW 235.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.89

Activity Summary

IC50 6 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.03 5.03 9400.0 1
PA-1
CHEMBL614949
 IC50 4.87 4.87 13550.0 1
NCI-H522
CHEMBL614387
 IC50 4.74 4.74 18250.0 1
T47D
CHEMBL614361
 IC50 4.26 4.26 55380.0 1
HCT-15
CHEMBL612263
 IC50 4.11 4.11 78300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 9400.0 nM 5.03 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 23202484
PA-1 IC50 = 13550.0 nM 4.87 Cytotoxicity against human PA1 cells after 24 hrs by MTT assay 23202484
NCI-H522 IC50 = 18250.0 nM 4.74 Cytotoxicity against human NCI-H522 cells after 24 hrs by MTT assay 23202484
T47D IC50 = 55380.0 nM 4.26 Cytotoxicity against human T47D cells after 24 hrs by MTT assay 23202484
HCT-15 IC50 = 78300.0 nM 4.11 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