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Compound Detail

CHEMBL85826

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COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85826
Phase Preclinical
Structure Type MOL
InChI Key JNHSRGXMKPJTEV-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.11
ALogP
4
HBA
1
HBD
59.9
PSA (Ų)
0.59
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 C19H15N3O2
MW 317.35
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.14

Activity Summary

IC50 8 meas. best 10.52
EC50 2 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 10.52 9.87 0.0 2
Cytochrome P450 1B1
CHEMBL4878
 IC50 7.08 7.08 84.0 2
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 6.73 6.73 185.0 1
Cytochrome P450 1A1
CHEMBL2231
 IC50 5.75 5.75 1780.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.54 5.54 2920.0 1
Estrogen receptor
CHEMBL206
 IC50 4.76 4.76 17183.8 1
Aorta
CHEMBL613606
 EC50 4.26 4.26 55100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 0.03 nM 10.52 Ratio for inhibition of Cytochrome P450 1B1 to that of Cytochrome P450 1A2 12852960
ADMET IC50 = 0.6 nM 9.22 Ratio for inhibition of Cytochrome P450 1A1 to that of Cytochrome P450 1A2 12852960
Cytochrome P450 1B1 IC50 = 84.0 nM 7.08 Inhibition of human Cytochrome P450 1B1 expressed in bacterial membrane 12852960
Cytochrome P450 1B1 IC50 = 84.0 nM 7.08 Inhibition of human CYP1B1 expressed in Escherichia coli 28458135
Nuclear factor NF-kappa-B complex EC50 = 185.0 nM 6.73 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Cytochrome P450 1A1 IC50 = 1780.0 nM 5.75 Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human ... 12852960
Cytochrome P450 1A1 IC50 = 1780.0 nM 5.75 Inhibition of human CYP1A1 expressed in Escherichia coli 28458135
Cytochrome P450 1A2 IC50 = 2920.0 nM 5.54 Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human ... 12852960
Estrogen receptor IC50 = 17183.79 nM 4.76 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -
Aorta EC50 = 55100.0 nM 4.26 Vasodilative activity against KCl-precontracted Sprague-Dawley rat thoracic aort... 19254847

Literature References

PubMed DOI Target Context # Activities
12852960 10.1016/s0960-894x(03)00469-4 ADMET 2
19254847 10.1016/j.bmc.2009.02.015 Aorta 2
28458135 10.1016/j.ejmech.2017.04.042 Unchecked 2
- 10.1016/0960-894X(95)00046-V CCRF-CEM 1
- 10.1016/0960-894X(95)00046-V A549 1
- 10.1016/0960-894X(95)00046-V NCI-H460 1
- 10.1016/0960-894X(95)00046-V OVCAR-4 1
- 10.1016/0960-894X(95)00046-V 786-0 1
- 10.1016/0960-894X(95)00046-V Hs-578T 1
12852960 10.1016/s0960-894x(03)00469-4 Cytochrome P450 1A1 1
12852960 10.1016/s0960-894x(03)00469-4 Cytochrome P450 1A2 1
12852960 10.1016/s0960-894x(03)00469-4 Cytochrome P450 1B1 1
28458135 10.1016/j.ejmech.2017.04.042 Cytochrome P450 1B1 1
28458135 10.1016/j.ejmech.2017.04.042 Cytochrome P450 1A1 1

Data from ChEMBL 36 via Core Engine