SCHEMBL5069844

SCHEMBL5069844

CC1(C)COC(CCC(O)c2ccc(F)cc2)OC1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AOC3 Q16853 1/20 0.39
KDM4E B2RXH2 1/20 0.38
ALDH1A1 P00352 1/20 0.37
LMNA P02545 2/20 0.37
ABCB11 O95342 1/20 0.37
PGR P06401 1/20 0.37
CYP3A4 P08684 1/20 0.37
ADORA3 P0DMS8 1/20 0.37
CHRM1 P11229 1/20 0.37
DRD1 P21728 1/20 0.37
TBXA2R P21731 1/20 0.37
PTGS1 P23219 1/20 0.37
SLC6A2 P23975 1/20 0.37
ADRA1A P35348 1/20 0.37
OPRM1 P35372 1/20 0.37
SLC6A3 Q01959 1/20 0.37
KCNH2 Q12809 1/20 0.37
SLC10A1 Q14973 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
NPC1L1 Q9UHC9 1/20 0.37

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
SCHEMBL6279768 0.83 AOC3 (0.42) AOC3ALDH1A1KMT2AGRIN2B
SCHEMBL10071706 0.72 GRIN2B (0.36) KDM4EALDH1A1SLC6A3MEN1KMT2A
SCHEMBL27441455 0.71 TRPA1 (0.41) SLC6A2SLC6A3KCNH2
SCHEMBL639679 0.69 ADRB1 (0.36) AOC3SLC6A2SLC6A3GRIN2B
SCHEMBL10042379 0.68 RIPK1 (0.46) AOC3KDM4ELMNAMEN1KMT2A
SCHEMBL906150 0.67 AOC3 (0.53) AOC3KDM4EALDH1A1SLC6A3MEN1
SCHEMBL13262326 0.67 AOC3 (0.53) AOC3KDM4EALDH1A1SLC6A3MEN1
SCHEMBL22014777 0.67
SCHEMBL3389847 0.67 MEN1 (0.45) MEN1KMT2ASLC18A3SIGMAR1
SCHEMBL7354111 0.67 HTR1A (0.56) KDM4ELMNASLC6A3DRD2SIGMAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1288206-B1 Substituted benzenesulfonamide derivatives as prodrugs of COX-2 inhibitors SEARLE LLC (US) 2008-09-17 EP disclosed
US-7420061-B2 Process for preparing prodrugs of benzenesulfonamide-containing COX-2 inhibitors PHARMACIA CORPORATION (US) 2008-09-02 US disclosed
US-20050032851-A1 Process for preparing prodrugs of benzenesulfonamide-containing COX-2 inhibitors PHARMACIA CORPORATION 2005-02-10 US disclosed
US-6815460-B2 Process for preparing prodrugs of benzenesulfonamide-containing cox-2 inhibitors PHARMACIA CORPORATION 2004-11-09 US disclosed
EP-1369415-A1 Substituted pyrrolyl compounds for the treatment of inflammation G.D. SEARLE & CO. (US) 2003-12-10 EP disclosed
US-20030069287-A1 Process for preparing prodrugs of benzenesulfonamide-containing cox-2 inhibitors PHARMACIA CORPORATION 2003-04-10 US disclosed
EP-1288206-A1 Substituted benzenesulfonamide derivatives as prodrugs of COX-2 inhibitors G.D. SEARLE & CO. (US) 2003-03-05 EP disclosed
CN-1098256-C Substd. benzenesulfonamide derivs as prodrugs of COX-2 inhibitors SEARLE & CO (US) 2003-01-08 CN disclosed
US-6436967-B1 PREFERENTIAL CYCLOOXYGENASE INHIBITORS USED AS INJECTABLE ANALGESIC AND ANTIINFLAMMATORY AGENTS HAVING REDUCED SIDE EFFECTS; ACYLATION PHARMACIA CORPORATION 2002-08-20 US disclosed
US-5935990-A PYRROLYL DERIVATIVES HAVING AT POSITION 1 OR 5 A PHENYL SUBSTITUTED WITH METHYLSULFONYL OR AMINOSULFONYL; INHIBIT CYCLOOXYGENASE-2 FOR USE TREATMENT OF INFLAMMATION, AS AN ANALGESIC, OR AS AN ANTIPYRETIC G.D. SEARLE & CO. (US) 1999-08-10 US disclosed
US-5932598-A NOVEL SUBSTITUTED SULFONAMIDE COMPOUNDS USEFUL AS PRODRUGS; ADMINISTERING TO TREAT INFLAMMATION-ASSOCIATED PAIN DUE TO CANCER, DENTAL PAIN; CYCLOOXYGENASE-2 INHIBITORS G. D. SEARLE & CO. (US) 1999-08-03 US disclosed
CN-1216043-A Substd. benzenesulfonamide derivs as prodrugs of COX-2 inhibitors SEARLE & CO (US) 1999-05-05 CN disclosed
EP-0892791-A1 SUBSTITUTED BENZENESULFONAMIDE DERIVATIVES AS PRODRUGS OF COX-2 INHIBITORS G.D. SEARLE & CO. (US) 1999-01-27 EP disclosed
WO-1997038986-A1 SUBSTITUTED BENZENESULFONAMIDE DERIVATIVES AS PRODRUGS OF COX-2 INHIBITORS G.D. SEARLE & CO. (US) 1997-10-23 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 (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-20030069287-A1 Process for preparing prodrugs of benzenesulfonamide-containing cox-2 inhibitors PTGS2, PTGES2, PTGES AOC3 2276/4885KDM4E 1088/4885ALDH1A1 963/4885
US-20050032851-A1 Process for preparing prodrugs of benzenesulfonamide-containing COX-2 inhibitors PTGS2, PTGES2, PTGES AOC3 2358/4885KDM4E 1262/4885ALDH1A1 957/4885

“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.