SCHEMBL5559516

SCHEMBL5559516

CCC(C)(NC(=O)[C@H](C)c1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12)C(=O)O

nearest known ligand 0.33

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CHRNA1 P02708 1/20 0.33
CHRNG P07510 1/20 0.33
CHRNB1 P11230 1/20 0.33
CHRNB2 P17787 1/20 0.33
SLC6A2 P23975 1/20 0.33
CHRNB4 P30926 1/20 0.33
CHRNA3 P32297 1/20 0.33
CHRNA4 P43681 1/20 0.33
SLC6A3 Q01959 1/20 0.33
CHRND Q07001 1/20 0.33
AKR1C3 P42330 2/20 0.31
AKR1C2 P52895 2/20 0.31
ERAP1 Q9NZ08 1/20 0.30
SLC22A12 Q96S37 1/20 0.30

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
SCHEMBL5561362 0.93 AKR1C3 (0.32) AKR1C3AKR1C2ERAP1
SCHEMBL5559440 0.90 AKR1C3 (0.39) SLC6A3AKR1C3AKR1C2ERAP1
SCHEMBL5554343 0.90 CHRNA1 (0.34) CHRNA1CHRNGCHRNB1CHRNB2SLC6A2
SCHEMBL5554341 0.90 CHRNA1 (0.34) CHRNA1CHRNGCHRNB1CHRNB2SLC6A2
SCHEMBL5554738 0.90 ABCB11 (0.33) AKR1C3AKR1C2ERAP1
SCHEMBL5560409 0.90 CHRNA1 (0.33) CHRNA1CHRNGCHRNB1CHRNB2SLC6A2
SCHEMBL5553669 0.89 ANO1 (0.34) CHRNA1CHRNGCHRNB1CHRNB2SLC6A2
SCHEMBL5554553 0.89 AKR1C3 (0.37) AKR1C3AKR1C2
SCHEMBL5558628 0.86 PTGS2 (0.42) CHRNA1CHRNGCHRNB1CHRNB2SLC6A2
SCHEMBL5798209 0.86 CHRNA1 (0.34) CHRNA1CHRNGCHRNB1CHRNB2SLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1643961-A4 COX-2 AND FAAH INHIBITORS MICROBIA INC (US) 2007-09-12 EP disclosed
EP-1643961-A2 COX-2 AND FAAH INHIBITORS Microbia, Inc. (US) 2006-04-12 EP 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
WO-2005002525-A2 COX-2 AND FAAH INHIBITORS MICROBIA, INC. (US) 2005-01-13 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-20050032747-A1 COX-2 and FAAH inhibitors FAAH2, FAAH, PTGS2 CHRNA1 3363/4885CHRNG 3353/4885CHRNB1 3961/4885
US-20050234244-A1 Synthesis of COX-2 and FAAH inhibitors FAAH2, FAAH, PTGES2 CHRNA1 4371/4885CHRNG 4268/4885CHRNB1 4231/4885

“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.