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Compound Detail

CHEMBL214041

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CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214041
Phase Preclinical
Structure Type MOL
InChI Key NWSLANWZVFGEIT-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
5
PK Parameters
12
Publications
0
Known Names

Molecular Properties

206.2
MW (Da)
-0.07
ALogP
4
HBA
1
HBD
78.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H10N4O2
MW 206.21
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.39

Activity Summary

IC50 5 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 5.48 5.48 3300.0 1
K562
CHEMBL385
 IC50 5.35 5.35 4500.0 1
HL-60
CHEMBL383
 IC50 5.05 5.05 9000.0 1
PC-3
CHEMBL390
 IC50 4.88 4.88 13300.0 1
HepG2
CHEMBL395
 IC50 4.87 4.87 13500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6578.0 ng.hr.mL-1 Mus musculus
AUC 6937.0 ng.hr.mL-1 Mus musculus
Cmax 46263.52 nM Mus musculus
T1/2 1.5 hr Mus musculus
Tmax 0.08 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 3300.0 nM 5.48 Cytotoxicity against human Molt4 cells after 48 hrs by MTT assay 16777409
K562 IC50 = 4500.0 nM 5.35 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 16777409
HL-60 IC50 = 9000.0 nM 5.05 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 16777409
PC-3 IC50 = 13300.0 nM 4.88 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 16777409
HepG2 IC50 = 13500.0 nM 4.87 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 16777409

Literature References

PubMed DOI Target Context # Activities
22691154 10.1021/jm300123s Mycobacterium tuberculosis 9
22691154 10.1021/jm300123s Mus musculus 5
28851503 10.1016/j.ejmech.2017.08.009 Unchecked 5
16777409 10.1016/j.bmcl.2006.05.095 PC-3 1
16777409 10.1016/j.bmcl.2006.05.095 HepG2 1
16777409 10.1016/j.bmcl.2006.05.095 K562 1
16777409 10.1016/j.bmcl.2006.05.095 HL-60 1
16777409 10.1016/j.bmcl.2006.05.095 MOLT-4 1
22691154 10.1021/jm300123s No relevant target 1
22691154 10.1021/jm300123s Vero 1
22691154 10.1021/jm300123s Unchecked 1
22691154 10.1021/jm300123s Plasma 1

Data from ChEMBL 36 via Core Engine