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Compound Detail

CHEMBL112452

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COc1ccc2c(c1)[nH]c1c(/C=C/c3ccc([N+](=O)[O-])cc3)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112452
Phase Preclinical
Structure Type MOL
InChI Key RACKRQSOLIUNNO-RUDMXATFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
4.80
ALogP
4
HBA
1
HBD
81.0
PSA (Ų)
0.43
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 C20H15N3O3
MW 345.36
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 IC50 4.81 4.81 15400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 IC50 = 15400.0 nM 4.81 Cytotoxicity against human H9 cells 11473435

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
20485427 10.1038/nature09107 Unchecked 1
34332400 10.1016/j.ejmech.2021.113688 MCF7 1
34332400 10.1016/j.ejmech.2021.113688 A549 1
34332400 10.1016/j.ejmech.2021.113688 SAOS-2 1
34332400 10.1016/j.ejmech.2021.113688 KB 1
34332400 10.1016/j.ejmech.2021.113688 1A9 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
20485427 10.1038/nature09107 HepG2 1
10612592 10.1016/s0960-894x(99)00598-3 KB 1
11473435 10.1021/np0101189 Human immunodeficiency virus 1 1
11473435 10.1021/np0101189 H9 1
10612592 10.1016/s0960-894x(99)00598-3 U-87 MG 1
10612592 10.1016/s0960-894x(99)00598-3 SK-MEL-2 1
10612592 10.1016/s0960-894x(99)00598-3 SAOS-2 1
10612592 10.1016/s0960-894x(99)00598-3 1A9 1
10612592 10.1016/s0960-894x(99)00598-3 MCF7 1
10612592 10.1016/s0960-894x(99)00598-3 CAKI-1 1

Data from ChEMBL 36 via Core Engine