Sugi Predict

Sugi Predict / Compounds / SCHEMBL2004595

SCHEMBL2004595

SCHEMBL2004595

COc1ccc2c(c1Cl)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC(F)(F)F)s1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 4/20 0.40
▸ PTGS1 P23219 3/20 0.40
▸ AKR1C3 P42330 8/20 0.39
▸ AKR1C2 P52895 8/20 0.39
▸ PPARG P37231 4/20 0.39
▸ ABCB1 P08183 3/20 0.39
▸ LMNA P02545 2/20 0.39
▸ CYP1A2 P05177 2/20 0.39
▸ CYP2D6 P10635 2/20 0.39
▸ CYP2C9 P11712 2/20 0.39
▸ HIF1A Q16665 2/20 0.39
▸ NPSR1 Q6W5P4 2/20 0.39
▸ AKR1C4 P17516 2/20 0.39
▸ AKR1C1 Q04828 2/20 0.39
▸ PTGDR2 Q9Y5Y4 2/20 0.39
▸ KDM4E B2RXH2 1/20 0.39
▸ MEN1 O00255 1/20 0.39
▸ PTGES O14684 1/20 0.39
▸ ABCC3 O15438 1/20 0.39
▸ ABCC4 O15439 1/20 0.39

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
SCHEMBL2003052 0.93 PTGS2 (0.39) PTGS2PTGS1AKR1C3AKR1C2PPARG
SCHEMBL2006236 0.92 PTGS2 (0.39) PTGS2PTGS1AKR1C3AKR1C2PPARG
SCHEMBL2006428 0.91 PTGS1 (0.44) PTGS2PTGS1AKR1C3AKR1C2PPARG
SCHEMBL2005147 0.90 AKR1C3 (0.40) PTGS2PTGS1AKR1C3AKR1C2PPARG
SCHEMBL2003568 0.89 PTGS2 (0.38) PTGS2PTGS1AKR1C3AKR1C2PPARG
SCHEMBL2003502 0.87 PTGS1 (0.40) PTGS2PTGS1AKR1C3AKR1C2PPARG
SCHEMBL2008636 0.87 PTGS1 (0.41) PTGS2PTGS1AKR1C3AKR1C2PPARG
SCHEMBL2007386 0.87 AKR1C3 (0.42) PTGS2PTGS1AKR1C3AKR1C2PPARG
SCHEMBL2001985 0.86 PTGS1 (0.43) PTGS2PTGS1AKR1C3AKR1C2PPARG
SCHEMBL2009993 0.86 PTGS1 (0.45) PTGS2PTGS1AKR1C3AKR1C2PPARG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8884020-B2 Indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2014-11-11 — — US disclosed
EP-2610244-A1 Indole compounds Ironwood Pharmaceuticals, Inc. (US) 2013-07-03 — — EP disclosed
US-7960544-B2 Useful indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2011-06-14 — — US disclosed
US-20100197708-A1 INDOLE COMPOUNDS WELLS FARGO BANK, NATIONAL ASSOCIATION 2010-08-05 — — US disclosed
US-20090264653-A1 USEFUL INDOLE COMPOUNDS IRONWOOD PHARMACEUTICALS, INC. 2009-10-22 — — US disclosed
US-20070203209-A1 Useful indole compounds IRONWOOD PHARMACEUTICALS, INC. 2007-08-30 — — 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 (3 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-20100197708-A1 INDOLE COMPOUNDS IDO1, IDO2, TPH2 PTGS2 45/4885PTGS1 34/4885AKR1C3 1274/4885
US-20070203209-A1 Useful indole compounds TPH2, HRH2, HRH1 PTGS2 67/4885PTGS1 159/4885AKR1C3 1451/4885
US-20090264653-A1 USEFUL INDOLE COMPOUNDS FAAH, FAAH2, AANAT PTGS2 460/4885PTGS1 363/4885AKR1C3 970/4885

“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.