ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL108541
CHEMBL108541
Compound Name TRINITROPHENOL
ChEMBL Synonyms Picric Acid | Trinitrophenol
Max Phase 0
Trade Names
Molecular Formula C6H3N3O7

Additional synonyms for CHEMBL108541 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Standard InChI InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/ ...
Download InChI
Standard InChI Key OXNIZHLAWKMVMX-UHFFFAOYSA-N

Molecule Features

CHEMBL108541 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 8 structural alerts for CHEMBL108541. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL108541

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL108541. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 1.000
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 1.000
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.998
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.998
CHEMBL2622 Aldose reductase Rattus norvegicus 0.997
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.996
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.995
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.991
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.990
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.986
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.982
CHEMBL5774 Monoglyceride lipase Mus musculus 0.976
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.974
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.963
CHEMBL1871 Androgen Receptor Homo sapiens 0.953
CHEMBL2392 DNA polymerase beta Homo sapiens 0.935
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.931



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 1.000
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 1.000
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 1.000
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 1.000
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.999
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.997
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.994
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.991
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.990
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.989
CHEMBL5514 Huntingtin Homo sapiens 0.989
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.987
CHEMBL4304 Calcium-activated potassium channel subunit alpha-1 Homo sapiens 0.986
CHEMBL2758 Mannose-6-phosphate isomerase Homo sapiens 0.985
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.983
CHEMBL2622 Aldose reductase Rattus norvegicus 0.982
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.977
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.973

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
229.1 228.9971 1.27 3 157.69 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 10 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.62 - 1.68 -1.47 1 16 0.6

Compound Cross References

ChemSpider ChemSpider:OXNIZHLAWKMVMX-UHFFFAOYSA-N
Wikipedia Picric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL108541



ACToR 189195-39-9 88-89-1
Atlas TNF
BindinDB 34612
ChEBI 46149
DrugBank DB03651
eMolecules 487621
FDA SRS A49OS0F91S
IBM Patent System 9EB4BB222CE1A181B96A924966C57C14
IBM Patents EP2091540A1 US7617776 US7718696 WO1995011224A1 US20100056377 US20040077596 EP1137427A1 EP1276729B1 WO2002072528A1 WO2002031499A1 US20080026988 EP2033645A1 US20090281052 WO2010011756A1 US6951931 EP0921189A1 WO1985001107A1 EP1812456A2 WO2010045442A1 WO2003057685A1 US7589067 EP1268783A2 EP1363509B1 US20080119418 US7060720 US20050101602 EP1633371A1 WO2001019831A1 US20100216688 US20060178378 US20040267510 WO1990014094A1 US20060258593 US6569882 US20060003984 US7671049 US7225716 US20020088363 US4208524 US20030008873 WO2010037066A2 EP1324981A2 US5427901 WO2009097515A2 WO2010017405A1 US20090227519 US20090274648 US20040186107 EP1399440B1 US4800166 US20100305156 US6174919 US5693648 US20100222383 US4111657 WO2003051838A2 EP1877091A1 US20050026910 US20090286059 EP1068187A1 EP1631570A1 US20100003214 US7687459 EP1986747A2 US20030125260 EP1487813A1 EP1373220B1 WO2005123140A2 EP1957464A1 WO2010059838A2 US6331313 US20040152140 US20100184766 US5063208 WO2008093058A2 EP1176956A1 EP1618127A2 EP1443937B1 US20040121997 EP2130548A2 EP0415981A1 WO2009042270A2 US20080267915 US20090186825 US20070292478 US7320986 US7772231 EP1603905A1 EP1742921A2 US20090239925 US20080090860 US20080119419 US7763608 EP1983062A1 EP1444523A2 WO2010062676A1 US20030109425 US4593120 WO2009112826A1 US7462612
Mcule MCULE-8917344355
MolPort MolPort-001-783-850
NMRShiftDB 10015990
PDBe TNF
PubChem 6954
PubChem: Thomson Pharma 14843796
SureChEMBL SCHEMBL8745

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OXNIZHLAWKMVMX-UHFFFAOYSA-N spacer
spacer