SCHEMBL5554596

SCHEMBL5554596

CCC(C)(NC(=O)[C@H](C)c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)c(F)c12)C(=O)O

nearest known ligand 0.35

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 2/20 0.35
AKR1C2 P52895 2/20 0.35
LMNA P02545 1/20 0.33
ELANE P08246 1/20 0.32
TSHR P16473 2/20 0.32
ERAP1 Q9NZ08 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
CYP3A4 P08684 3/20 0.31
CYP2D6 P10635 3/20 0.31
ALDH1A1 P00352 1/20 0.31
NPC1 O15118 1/20 0.31
HTT P42858 1/20 0.31
RAB9A P51151 1/20 0.31
USP2 O75604 1/20 0.30
CYP2C19 P33261 1/20 0.30
HSD17B10 Q99714 1/20 0.30
CTSL P07711 1/20 0.30
PIK3CD O00329 1/20 0.30
CYP26A1 O43174 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
SCHEMBL5554225 0.93 KMT2A (0.33) AKR1C3AKR1C2LMNAELANEERAP1
SCHEMBL5561252 0.91 AKR1C3 (0.35) AKR1C3AKR1C2LMNATSHRSMN1; SMN2
SCHEMBL5561259 0.91 AKR1C3 (0.35) AKR1C3AKR1C2LMNATSHRSMN1; SMN2
SCHEMBL5560409 0.90 CHRNA1 (0.33) AKR1C3AKR1C2ERAP1
SCHEMBL5554553 0.89 AKR1C3 (0.37) AKR1C3AKR1C2LMNAELANETSHR
SCHEMBL5822527 0.88 ERAP1 (0.31) AKR1C3AKR1C2ERAP1
SCHEMBL5810356 0.88 ERAP1 (0.31) AKR1C3AKR1C2ERAP1
SCHEMBL5800405 0.88 AKR1C3 (0.38) AKR1C3AKR1C2LMNAERAP1CYP2D6
SCHEMBL5558383 0.86 AKR1C3 (0.38) AKR1C3AKR1C2LMNAELANETSHR
SCHEMBL5559451 0.85 CYP3A4 (0.35) AKR1C3AKR1C2LMNAELANETSHR

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
EP-1643961-A4 COX-2 AND FAAH INHIBITORS MICROBIA INC (US) 2007-09-12 EP disclosed
WO-2006050120-A2 SYNTHESIS OF COX-2 AND FAAH INHIBITORS MICROBIA, INC. (US) 2006-05-11 WO 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 AKR1C3 585/4885AKR1C2 342/4885LMNA 4397/4885
US-20050234244-A1 Synthesis of COX-2 and FAAH inhibitors FAAH2, FAAH, PTGES2 AKR1C3 577/4885AKR1C2 563/4885LMNA 3613/4885

“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.