SCHEMBL646888

SCHEMBL646888

Cc1cc(C)c([N+](=O)[O-])c(F)c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 6/20 0.45
TDP1 Q9NUW8 3/20 0.43
ALDH1A1 P00352 3/20 0.43
GRIN2D O15399 2/20 0.42
GRIN3B O60391 2/20 0.42
GRIN1 Q05586 2/20 0.42
GRIN2A Q12879 2/20 0.42
GRIN2B Q13224 2/20 0.42
GRIN2C Q14957 2/20 0.42
GRIN3A Q8TCU5 2/20 0.42
GPR35 Q9HC97 1/20 0.41
CYP3A4 P08684 2/20 0.36
MEN1 O00255 1/20 0.36
LMNA P02545 1/20 0.36
MAPT P10636 1/20 0.36
KMT2A Q03164 1/20 0.36
ACHE P22303 2/20 0.35
HSD17B10 Q99714 1/20 0.35
ATM Q13315 1/20 0.35
HPRT1 P00492 1/20 0.35

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
SCHEMBL2274349 0.89 TSHR (0.50) TSHRTDP1ALDH1A1GRIN2DGRIN3B
SCHEMBL1820951 0.84 ALDH1A1 (0.58) TSHRTDP1ALDH1A1GRIN2DGRIN3B
SCHEMBL20241509 0.83 TDP1 (0.44) TSHRTDP1ALDH1A1GRIN2DGRIN3B
SCHEMBL9000071 0.80 TDP1 (0.41) TSHRTDP1ALDH1A1GRIN2DGRIN3B
SCHEMBL28302343 0.80 GPR35 (0.47) TSHRTDP1ALDH1A1GRIN2DGRIN3B
SCHEMBL30487407 0.80 TDP1 (0.41) TSHRTDP1ALDH1A1GRIN2DGRIN3B
SCHEMBL18576280 0.80 TSHR (0.42) TSHRTDP1ALDH1A1GRIN2DGRIN3B
SCHEMBL27162492 0.80 TSHR (0.42) TSHRTDP1ALDH1A1GRIN2DGRIN3B
SCHEMBL5849951 0.79 ALDH1A1 (0.47) TSHRTDP1ALDH1A1GRIN2DGRIN3B
SCHEMBL30046277 0.77 ALDH1A1 (0.42) TSHRTDP1ALDH1A1GRIN2DGRIN3B

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 42 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101967146-B Aryl or heteroaryl fused imidazole compounds as anti-inflammatory and analgesic agents RAQUALIA PHARMA INC 2015-04-08 CN disclosed
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 US disclosed
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 US disclosed
US-7928119-B2 Use of EP4 receptor ligands in the treatment of IL-6 involved diseases PFIZER INC. (US) 2011-04-19 US disclosed
EP-2295442-A2 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-16 EP disclosed
CN-101967146-A Ep4 receptor inhibitors to treat rheumatoid arthritis PRIZER JAPAN INC 2011-02-09 CN disclosed
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 US disclosed
CN-100579518-C Use of EP4 receptor ligands for the manufacture of a medicament for the treatment of IL-6 related disorders PFIZER 2010-01-13 CN disclosed
EP-2083014-A2 Inhibitors of interleukin-1ß converting enzyme Vertex Pharmceuticals Incorporated (US) 2009-07-29 EP disclosed
US-6423840-B1 FORMING N-ACYLAMINO COMPOUND VERTEX PHARMACEUTICALS INCORPORATED 2002-07-23 US disclosed
US-20020077329-A1 EP4 receptor inhibitors to treat rheumatoid arthritis PFIZER PHARMACEUTICALS INC. (JP) 2002-06-20 US disclosed
WO-2002032422-A2 EP4 RECEPTOR INHIBITORS TO TREAT RHEUMATOID ARTHRITIS PFIZER PHARMACEUTICALS INC. (JP) 2002-04-25 WO disclosed
WO-2002032900-A2 ARYL OR HETEROARYL FUSED IMIDAZOLE COMPOUNDS AS ANTI-INFLAMMATORY AND ANALGESIC AGENTS PFIZER PHARMACEUTICALS INC. (JP) 2002-04-25 WO disclosed
US-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 US disclosed
US-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 US disclosed
US-6008217-A AN ENZYME INHIBITOR AGAINST INTERLEUKIN-1B, FOR TREATING APOPTOSIS-MEDIATED DISEASES, INCLUDING INFLAMMATORY DISEASES, AUTOIMMUNE DISEASES, PROLIFERATIVE DISORDERS, INFECTIOUS DISEASES, AND DEGENERATIVE DISEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-12-28 US disclosed
US-5874424-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-02-23 US disclosed
EP-0869967-A2 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1998-10-14 EP disclosed
WO-1997022619-A2 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1997-06-26 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 (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-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B TSHR 4701/4885TDP1 971/4885ALDH1A1 422/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B TSHR 4701/4885TDP1 971/4885ALDH1A1 422/4885
US-20020077329-A1 EP4 receptor inhibitors to treat rheumatoid arthritis PTGER4, PTGER1, PTGER2 TSHR 351/4885TDP1 3985/4885ALDH1A1 1286/4885

“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.