SCHEMBL1827846

SCHEMBL1827846

O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3C(F)(F)F)c3ccccn23)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGS1 P23219 1/20 0.40
▸ AKR1C3 P42330 2/20 0.38
▸ AKR1C2 P52895 2/20 0.38
▸ RAD51 Q06609 1/20 0.38
▸ PTGS2 P35354 1/20 0.38
▸ MBD2 Q9UBB5 1/20 0.36
▸ MAPT P10636 1/20 0.36
▸ ALDH1A1 P00352 3/20 0.36
▸ CYP19A1 P11511 1/20 0.36
▸ PKM P14618 1/20 0.36
▸ RAB9A P51151 1/20 0.36
▸ RXFP1 Q9HBX9 1/20 0.36
▸ RORC P51449 1/20 0.35
▸ SCN2A Q99250 1/20 0.35
▸ HTR7 P34969 1/20 0.35
▸ MAOB P27338 1/20 0.35
▸ MAPK1 P28482 1/20 0.35
▸ PSD A5PKW4 1/20 0.35
▸ TRPA1 O75762 1/20 0.34
▸ ENPP2 Q13822 1/20 0.34

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL27915252 0.77 AKR1C3 (0.52) AKR1C3AKR1C2ALDH1A1RORCSCN2A
SCHEMBL9298850 0.73 PTPRC (0.51) AKR1C3AKR1C2MAPTALDH1A1PKM
SCHEMBL2092577 0.73 MAPT (0.44) PTGS1AKR1C3AKR1C2MAPTALDH1A1
SCHEMBL29065981 0.70 CYP19A1 (0.48) AKR1C3AKR1C2MAPTALDH1A1CYP19A1
SCHEMBL9829125 0.68 ALDH1A1 (0.44) PTGS1PTGS2ALDH1A1PKMRAB9A
SCHEMBL28020019 0.68 AKR1C3 (0.46) AKR1C3AKR1C2ALDH1A1SCN2AHTR7
SCHEMBL14925392 0.68 TRPA1 (0.48) AKR1C3AKR1C2PTGS2MAPTALDH1A1
SCHEMBL1827843 0.67 HTR7 (0.40) PTGS1AKR1C3AKR1C2MBD2ALDH1A1
SCHEMBL10034894 0.66 ALDH1A1 (0.45) AKR1C3AKR1C2MAPTALDH1A1PKM
SCHEMBL10937122 0.66 AKR1C3 (0.52) AKR1C3AKR1C2MAPTALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150005320-A9 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2015-01-01 — — US disclosed
US-20140107134-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2014-04-17 — — US disclosed
EP-2319516-A1 Compounds for treating inflammatory and autoimmune disorders Synta Pharmaceuticals Corp. (US) 2011-05-11 — — EP disclosed
EP-1651232-B1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP (US) 2010-12-22 — — EP disclosed
EP-1651232-A4 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP (US) 2007-06-06 — — EP disclosed
EP-1653968-A4 METHOD FOR MODULATING CALCIUM ION-RELEASE-ACTIVATED CALCIUM ION CHANNELS SYNTA PHARMACEUTICALS CORP (US) 2006-09-06 — — EP disclosed
EP-1653968-A2 METHOD FOR MODULATING CALCIUM ION-RELEASE-ACTIVATED CALCIUM ION CHANNELS Synta Pharmaceuticals Corporation (US) 2006-05-10 — — EP disclosed
EP-1651232-A2 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES Synta Pharmaceuticals Corporation (US) 2006-05-03 — — EP disclosed
US-20050148633-A1 Calcium channel blockers and releasing ions for prodrugs SYNTA PHARMACEUTICALS CORP. 2005-07-07 — — US disclosed
US-20050107436-A1 phenyl and pyridyl derivatives such as 3-Fluoro-N-(2'-trifluoromethyl-biphenyl-4-yl)-isonicotinamide, used as immunosuppressants for the treatmet or prevent inflammatory and immune disorders SYNTA PHARMACEUTICALS CORP. 2005-05-19 — — US disclosed
WO-2005009954-A2 METHOD FOR MODULATING CALCIUM ION-RELEASE-ACTIVATED CALCIUM ION CHANNELS SYNTA PHARMACEUTICALS, CORP. (US) 2005-02-03 — — WO disclosed
WO-2005009539-A2 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS, CORP. (US) 2005-02-03 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20140107134-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES CXCR2, CXCL8, CCR9 PTGS1 287/4885AKR1C3 508/4885AKR1C2 736/4885
US-20050148633-A1 Calcium channel blockers and releasing ions for prodrugs ORAI1, CACNA1C, CACNA1F PTGS1 1774/4885AKR1C3 1358/4885AKR1C2 1078/4885
US-20150005320-A9 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES CXCR2, CXCL8, CCR9 PTGS1 287/4885AKR1C3 508/4885AKR1C2 736/4885
US-20050107436-A1 phenyl and pyridyl derivatives such as 3-Fluoro-N-(2'-trifluoromethyl-biphenyl-4-yl)-isonicotinamide, used as immunosuppressants for the treatmet or prevent inflammatory and immune disorders TPMT, PTPN3, FKBP3 PTGS1 2666/4885AKR1C3 1403/4885AKR1C2 1761/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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