SCHEMBL4589035

SCHEMBL4589035

COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(C)(=O)=O)cc2)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 17/20 1.00
PTGS1 P23219 6/20 0.74
CYP1A2 P05177 1/20 0.67
CYP3A4 P08684 1/20 0.67
CYP2C9 P11712 1/20 0.67
TSHR P16473 1/20 0.67
CYP2C19 P33261 1/20 0.67
THPO P40225 1/20 0.67
BLM P54132 1/20 0.67
PMP22 Q01453 1/20 0.67
HIF1A Q16665 1/20 0.67
NPSR1 Q6W5P4 1/20 0.67

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
SCHEMBL15346871 0.99 PTGS2 (0.98) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL15347184 0.89 PTGS2 (0.81) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL4587819 0.89 PTGS2 (0.79) PTGS2PTGS1CYP2C9
SCHEMBL15346938 0.88 PTGS2 (0.83) PTGS2PTGS1CYP2C9
SCHEMBL4617859 0.88 PTGS2 (0.83) PTGS2PTGS1CYP3A4CYP2C9TSHR
SCHEMBL5698670 0.88 PTGS2 (1.00) PTGS2PTGS1CYP3A4CYP2C9TSHR
SCHEMBL15347026 0.87 PTGS2 (0.77) PTGS2PTGS1CYP2C9
SCHEMBL15346898 0.87 PTGS2 (1.00) PTGS2PTGS1CYP3A4CYP2C9TSHR
SCHEMBL19664982 0.87 PTGS2 (0.98) PTGS2PTGS1CYP2C9
SCHEMBL15347199 0.87 PTGS2 (1.00) PTGS2PTGS1CYP1A2CYP3A4CYP2C9

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1377289-A4 HETEROCYCLIC COMPOUNDS FOR THERAPEUTIC USE JB CHEMICALS & PHARMACEUTICALS (IN) 2008-09-10 EP claimed
EP-1377289-A2 HETEROCYCLIC COMPOUNDS FOR THERAPEUTIC USE J.B. Chemicals & Pharmaceuticals Ltd. (IN) 2004-01-07 EP claimed
WO-2002074235-A2 HETEROCYCLIC COMPOUNDS FOR THERAPEUTIC USE J.B. CHEMICALS & PHARMACEUTICALS LTD (IN) 2002-09-26 WO claimed
US-6403629-B2 1-(P-(METHYLSULFONAMIDO)PHENYL)-3-TRIFLUOROMETHYL-5-PHENYLPYRA ZOLONE AND DERIVATIVES; ANTIINFLAMMATORY AGENTS J.B. CHEMICAL AND PHARMACEUTICALS LIMITED (IN) 2002-06-11 US claimed
US-20010047023-A1 New Heterocyclic compounds for therapeutic use J.B. CHEMICALS & PHARMACEUTICALS LIMITED 2001-11-29 US claimed
EP-3363435-A1 ANTI-STAPHYLOCOCCAL CELECOXIB DERIVATIVES The Ohio State University Research Foundation (US) 2018-08-22 EP disclosed
EP-2635274-B1 ANTI-STAPHYLOCOCCAL CELECOXIB DERIVATIVES UNIV OHIO STATE RES FOUND (US) 2017-12-06 EP disclosed
US-9079899-B2 Anti-staphylococcal celecoxib derivatives THE OHIO STATE UNIVERSITY (US) 2015-07-14 US disclosed
US-20130289004-A1 ANTI-STAPHYLOCOCCAL CELECOXIB DERIVATIVES THE OHIO STATE UNIVERSITY RESEARCH FOUNDATION (US) 2013-10-31 US disclosed
US-6403629-B2 1-(P-(METHYLSULFONAMIDO)PHENYL)-3-TRIFLUOROMETHYL-5-PHENYLPYRA ZOLONE AND DERIVATIVES; ANTIINFLAMMATORY AGENTS J.B. CHEMICAL AND PHARMACEUTICALS LIMITED (IN) 2002-06-11 US disclosed
US-20010047023-A1 New Heterocyclic compounds for therapeutic use J.B. CHEMICALS & PHARMACEUTICALS LIMITED 2001-11-29 US 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 (2 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-20130289004-A1 ANTI-STAPHYLOCOCCAL CELECOXIB DERIVATIVES PTGS1, IL17A, IKBKE PTGS2 13/4885PTGS1 1/4885CYP1A2 1521/4885
US-20010047023-A1 New Heterocyclic compounds for therapeutic use AADAC, NAT1, FPR1 PTGS2 352/4885PTGS1 94/4885CYP1A2 899/4885

“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.