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Compound Detail

CHEMBL294099

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O=c1cc(-c2ccc(Br)cc2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294099
Phase Preclinical
Structure Type MOL
InChI Key URZUAHXELZUWFE-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

301.1
MW (Da)
4.22
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H9BrO2
MW 301.14
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.09

Activity Summary

IC50 7 meas. best 6.5
EC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.5 6.5 313.0 2
HepG2
CHEMBL395
 EC50 4.52 4.52 30000.0 1
ADMET
CHEMBL612558
 IC50 4.32 4.195 48000.0 2
Unchecked
CHEMBL612545
 IC50 4.07 4.07 85000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 316.23 nM 6.5 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 313.0 nM 6.5 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
HepG2 EC50 = 30000.0 nM 4.52 Induction of ARE in human HepG2 cells by luciferase assay 16562850
ADMET IC50 = 48000.0 nM 4.32 Growth inhibition of HK2 cells by sulforhodamine assay 17383189
ADMET IC50 = 85000.0 nM 4.07 Cytotoxicity against mouse Hepa1c1c7 cells after 48 hrs by SRB assay 26970663
Unchecked IC50 = 85000.0 nM 4.07 Cytotoxicity against wild type mouse Hepa1c1c7 cells after 48 hrs by SRB assay -

Literature References

PubMed DOI Target Context # Activities
26970663 10.1016/j.bmc.2016.02.041 Unchecked 8
- 10.1039/C6MD00456C Nuclear factor erythroid 2-related factor 2 6
20639112 10.1016/j.bmc.2010.05.033 Rattus norvegicus 4
- 10.1039/C6MD00456C Unchecked 4
16562858 10.1021/np050362q Unchecked 4
16562858 10.1021/np050362q Quinone oxidoreductase 3
28812892 10.1021/acs.jnatprod.7b00284 Estrogen receptor 2
17383189 10.1016/j.bmc.2007.03.031 HT-29 2
17383189 10.1016/j.bmc.2007.03.031 MCF7 2
23994869 10.1016/j.ejmech.2013.07.052 NAD(P)H dehydrogenase [quinone] 1 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-1 2
26970663 10.1016/j.bmc.2016.02.041 ADMET 2
35576701 10.1016/j.ejmech.2022.114332 Cytochrome P450 2
16562858 10.1021/np050362q HepG2 1
20481500 10.1021/np100087c NAD(P)H dehydrogenase [quinone] 1 1
- 10.1016/S0960-894X(97)00343-0 GABA-A receptor; anion channel 1
20639112 10.1016/j.bmc.2010.05.033 HT-29 1
20639112 10.1016/j.bmc.2010.05.033 MCF7 1
20639112 10.1016/j.bmc.2010.05.033 TK-10 1
22386564 10.1016/j.bmc.2012.01.047 NAD(P)H dehydrogenase [quinone] 1 1

Data from ChEMBL 36 via Core Engine