SCHEMBL5801124

SCHEMBL5801124

COc1cc2c(CC(=O)NCCC(=O)O)c(C)n(C(=S)c3ccc(C)cc3)c2cc1F

nearest known ligand 0.43

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 13/20 0.43
PTGS1 P23219 4/20 0.43
AKR1C3 P42330 3/20 0.43
AKR1C2 P52895 3/20 0.43
HRH4 Q9H3N8 1/20 0.41
HDAC3 O15379 3/20 0.40
HDAC1 Q13547 3/20 0.40
HDAC8 Q9BY41 3/20 0.40
HDAC6 Q9UBN7 3/20 0.40
HDAC2 Q92769 1/20 0.40
MAPT P10636 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
SCHEMBL5554567 0.91 PTGS2 (0.44) PTGS2PTGS1AKR1C3AKR1C2HRH4
SCHEMBL5558662 0.91 PTGS2 (0.51) PTGS2PTGS1AKR1C3AKR1C2HRH4
SCHEMBL5808422 0.91 PTGS2 (0.44) PTGS2PTGS1AKR1C3AKR1C2MAPT
SCHEMBL5558746 0.91 AKR1C3 (0.53) PTGS2PTGS1AKR1C3AKR1C2HRH4
SCHEMBL5554278 0.90 PTGS2 (0.56) PTGS2PTGS1AKR1C3AKR1C2HRH4
SCHEMBL5796820 0.90 PTGS2 (0.49) PTGS2PTGS1AKR1C3AKR1C2HRH4
SCHEMBL6426638 0.89 PTGS2 (0.44) PTGS2PTGS1AKR1C3AKR1C2MAPT
SCHEMBL6424667 0.88 PTGS2 (0.40) PTGS2PTGS1AKR1C3AKR1C2HRH4
SCHEMBL5558645 0.88 AKR1C3 (0.54) PTGS2PTGS1AKR1C3AKR1C2MAPT
SCHEMBL5559194 0.87 PTGS2 (0.48) PTGS2PTGS1AKR1C3AKR1C2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2006050120-A2 SYNTHESIS OF COX-2 AND FAAH INHIBITORS MICROBIA, INC. (US) 2006-05-11 WO disclosed
US-20050234244-A1 Synthesis of COX-2 and FAAH inhibitors IRONWOOD PHARMACEUTICALS, INC. 2005-10-20 US disclosed
US-20050032747-A1 COX-2 and FAAH inhibitors POLYMER CONCEPTS TECHNOLOGIES PBY, INC. 2005-02-10 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-20050032747-A1 COX-2 and FAAH inhibitors FAAH2, FAAH, PTGS2 PTGS2 3/4885PTGS1 6/4885AKR1C3 585/4885
US-20050234244-A1 Synthesis of COX-2 and FAAH inhibitors FAAH2, FAAH, PTGES2 PTGS2 4/4885PTGS1 7/4885AKR1C3 577/4885

“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.