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Compound Detail

CHEMBL4212418

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Cc1cc(-c2ccccc2)nnc1C(=O)N1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212418
Phase Preclinical
Structure Type MOL
InChI Key ZTJHTEHADIHZJS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.20
ALogP
6
HBA
0
HBD
75.1
PSA (Ų)
0.71
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 C20H20N6O
MW 360.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.70

Activity Summary

IC50 2 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.47 8.47 3.4 1
BV-2
CHEMBL614781
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.4 nM 8.47 Anti-inflammatory activity in LPS-induced mouse N9 cells assessed as reduction i... 29499485
BV-2 IC50 = 3.4 nM 8.47 Antiinflammatory activity in LPS-stimulated mouse BV-2 cells assessed as inhibit... 35931005

Literature References

PubMed DOI Target Context # Activities
29499485 10.1016/j.ejmech.2018.02.063 Unchecked 1
35931005 10.1016/j.ejmech.2022.114597 BV-2 1

Data from ChEMBL 36 via Core Engine