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Compound Detail

CHEMBL1651330

STELLARINES A
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CC(=O)c1nc(C(N)=O)cc2c1[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651330
Name STELLARINES A
Phase Preclinical
Structure Type MOL
InChI Key KIWBXNFOSSEZSM-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.02
ALogP
3
HBA
2
HBD
88.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H11N3O2
MW 253.26
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.27

Activity Summary

IC50 3 meas. best 5.24
EC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.04 6.04 920.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.24 5.04 5820.0 2
RAW264.7
CHEMBL612557
 IC50 4.71 4.71 19300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 920.0 nM 6.04 Antiinflammatory activity against mouse RAW246.7 cells assessed as inhibition of... 21316977
NON-PROTEIN TARGET IC50 = 5820.0 nM 5.24 Antiinflammatory activity against human neutrophil assessed as inhibition of N-f... 21316977
NON-PROTEIN TARGET IC50 = 14500.0 nM 4.84 Antiinflammatory activity against human neutrophil assessed as inhibition of N-f... 21316977
RAW264.7 IC50 = 19300.0 nM 4.71 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 21090796

Literature References

PubMed DOI Target Context # Activities
21316977 10.1016/j.bmc.2011.01.034 NON-PROTEIN TARGET 5
21316977 10.1016/j.bmc.2011.01.034 RAW264.7 3
21090796 10.1021/np1003627 RAW264.7 1
21316977 10.1016/j.bmc.2011.01.034 ADMET 1
21316977 10.1016/j.bmc.2011.01.034 KB 1
21316977 10.1016/j.bmc.2011.01.034 A549 1
21316977 10.1016/j.bmc.2011.01.034 DU-145 1

Data from ChEMBL 36 via Core Engine