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Compound Detail

CHEMBL233895

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CCN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233895
Phase Preclinical
Structure Type MOL
InChI Key VKRCCXYLSZWAHX-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.83
ALogP
5
HBA
0
HBD
45.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5
MW 319.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.77

Activity Summary

EC50 1 meas. best 5.91
IC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.91 5.91 1229.0 1
Unchecked
CHEMBL612545
 IC50 4.56 4.56 27300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1229.0 nM 5.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 27300.0 nM 4.56 Inhibition of Escherichia coli primase by scintillation proximity assay 17350255

Literature References

PubMed DOI Target Context # Activities
17350255 10.1016/j.bmcl.2007.02.056 Unchecked 1
17350255 10.1016/j.bmcl.2007.02.056 Escherichia coli 1

Data from ChEMBL 36 via Core Engine