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Compound Detail

CHEMBL2172300

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O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172300
Phase Preclinical
Structure Type MOL
InChI Key GRORVRSZQOTNEV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
2.50
ALogP
6
HBA
1
HBD
102.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O5
MW 350.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.24

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7300.0 nM 5.14 Inhibition of TNFalpha-induced human NFkappaB activity in HEK293 cells incubated... 22712432

Literature References

PubMed DOI Target Context # Activities
22712432 10.1021/jm3006806 Unchecked 2
22712432 10.1021/jm3006806 Retinoic acid receptor RXR-alpha 1
22712432 10.1021/jm3006806 HEK293 1
22712432 10.1021/jm3006806 COS-1 1
23259865 10.1021/jm3014458 DNA topoisomerase 1 1
23259865 10.1021/jm3014458 MDA-MB-435 1
23259865 10.1021/jm3014458 OVCAR-3 1
23259865 10.1021/jm3014458 SN12C 1
23259865 10.1021/jm3014458 DU-145 1
23259865 10.1021/jm3014458 SF-539 1
23259865 10.1021/jm3014458 HOP-62 1
23259865 10.1021/jm3014458 UACC-62 1
23259865 10.1021/jm3014458 HCT-116 1
23259865 10.1021/jm3014458 Tyrosyl-DNA phosphodiesterase 1 1
23472886 10.1021/jm400026k Retinoic acid receptor RXR-alpha 1

Data from ChEMBL 36 via Core Engine