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Compound Detail

CHEMBL385536

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Cc1nc(N(C)Cc2ccccc2)nc(-n2ccnc2C)c1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385536
Phase Preclinical
Structure Type MOL
InChI Key ODUYIJQNFGQGOG-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.82
ALogP
7
HBA
0
HBD
90.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N6O2
MW 338.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.75

Activity Summary

IC50 4 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 7.41 7.31 39.0 2
Jurkat
CHEMBL397
 IC50 4.6 4.6 25000.0 1
Osteoclast-like
CHEMBL614359
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 39.0 nM 7.41 Antiviral activity against human CMV by luciferase reporter gene assay in HFF ce... 16814545
HFF IC50 = 61.0 nM 7.21 Antiviral activity against human CMV by dot blot assay in HFF cells 16814545
Jurkat IC50 = 25000.0 nM 4.6 Cytotoxicity against human Jurkat cells 16814545
Osteoclast-like IC50 = 30000.0 nM 4.52 Cytotoxicity against human bone marrow cells assessed as inhibition of colony fo... 16814545

Literature References

PubMed DOI Target Context # Activities
16814545 10.1016/j.bmcl.2006.06.066 HFF 3
16814545 10.1016/j.bmcl.2006.06.066 Human betaherpesvirus 5 2
16814545 10.1016/j.bmcl.2006.06.066 Jurkat 1
16814545 10.1016/j.bmcl.2006.06.066 Osteoclast-like 1
16814545 10.1016/j.bmcl.2006.06.066 Human alphaherpesvirus 1 1
16814545 10.1016/j.bmcl.2006.06.066 Human gammaherpesvirus 4 1
16814545 10.1016/j.bmcl.2006.06.066 Human immunodeficiency virus 1
16814545 10.1016/j.bmcl.2006.06.066 Human betaherpesvirus 6 1
16814545 10.1016/j.bmcl.2006.06.066 Murid betaherpesvirus 2 1
16814545 10.1016/j.bmcl.2006.06.066 Caviid betaherpesvirus 2 1
16814545 10.1016/j.bmcl.2006.06.066 Murid betaherpesvirus 1 1
16814545 10.1016/j.bmcl.2006.06.066 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine