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Compound Detail

CHEMBL1092508

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CCN(CC)CCn1c2ccccc2c2nc3ccccc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1092508
Phase Preclinical
Structure Type MOL
InChI Key FPWJYPHBDVQSKR-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.08
ALogP
4
HBA
0
HBD
34.0
PSA (Ų)
0.56
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 C20H22N4
MW 318.42
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 5.89
EC50 4 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular stomatitis virus
CHEMBL613739
 IC50 5.89 5.5575 1288.2 4
Probable global transcription activator SNF2L2
CHEMBL2362979
 EC50 4.99 4.99 10130.0 1
Unchecked
CHEMBL612545
 EC50 4.82 4.66 15052.0 2
H4
CHEMBL1075452
 EC50 4.53 4.53 29644.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 6.07 - Bos taurus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular stomatitis virus IC50 = 1288.25 nM 5.89 Antiviral activity against Vesicular stomatitis virus in mouse L929 cells assess... 20056519
Vesicular stomatitis virus IC50 = 2187.76 nM 5.66 Antiviral activity against Vesicular stomatitis virus infected in mouse L929 cel... 20056519
Vesicular stomatitis virus IC50 = 3388.44 nM 5.47 Antiviral activity against Vesicular stomatitis virus in EPT cells assessed as i... 20056519
Vesicular stomatitis virus IC50 = 6165.95 nM 5.21 Antiviral activity against Vesicular stomatitis virus infected in EPT cells asse... 20056519
Probable global transcription activator SNF2L2 EC50 = 10130.0 nM 4.99 PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 15052.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
H4 EC50 = 29644.0 nM 4.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 31762.0 nM 4.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -

Literature References

PubMed DOI Target Context # Activities
20056519 10.1016/j.ejmech.2009.12.014 Unchecked 5
20056519 10.1016/j.ejmech.2009.12.014 Vesicular stomatitis virus 4
20056519 10.1016/j.ejmech.2009.12.014 L929 2
21172726 10.1016/j.ejmech.2010.11.040 Vesicular stomatitis virus 2
21172726 10.1016/j.ejmech.2010.11.040 L929 2
21172726 10.1016/j.ejmech.2010.11.040 Calf thymus DNA 2
20056519 10.1016/j.ejmech.2009.12.014 ADMET 1
- 10.6019/CHEMBL2094269 Trypanosoma brucei brucei 1
28666733 10.1016/j.bmcl.2017.06.035 Unchecked 1
28666733 10.1016/j.bmcl.2017.06.035 Vesicular stomatitis virus 1

Data from ChEMBL 36 via Core Engine