SCHEMBL3561929

SCHEMBL3561929

OCc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1

nearest known ligand 0.50

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 8/20 0.50
CYP2C9 P11712 1/20 0.40
PTGS1 P23219 5/20 0.39
KDM4E B2RXH2 1/20 0.38
ALDH1A1 P00352 1/20 0.38
PDPK1 O15530 7/20 0.37
USP1 O94782 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
SCHEMBL22122093 0.84 PTGS2 (0.52) PTGS2CYP2C9PTGS1KDM4EALDH1A1
SCHEMBL7322949 0.82 PTGS2 (0.51) PTGS2CYP2C9PTGS1KDM4EALDH1A1
SCHEMBL29229191 0.82 PTGS2 (0.50) PTGS2CYP2C9PTGS1KDM4EALDH1A1
SCHEMBL3553655 0.79 DRD1 (0.40) PTGS2CYP2C9PTGS1KDM4EALDH1A1
SCHEMBL3558495 0.77 PTGS2 (0.56) PTGS2CYP2C9PTGS1KDM4EALDH1A1
SCHEMBL3564656 0.77 ALDH1A1 (0.45) PTGS1KDM4EALDH1A1
SCHEMBL7316270 0.77 PTGS1 (0.58) PTGS2CYP2C9PTGS1
SCHEMBL22122069 0.76 PTGS2 (0.55) PTGS2CYP2C9PTGS1ALDH1A1USP1
SCHEMBL30677077 0.75 KLKB1 (0.44) PTGS2CYP2C9PTGS1KDM4EALDH1A1
SCHEMBL25289855 0.74 PTGS2 (0.50) PTGS2CYP2C9PTGS1PDPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7705029-B2 Acrylonitrile derivatives for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2010-04-27 US disclosed
US-7705029-B2 Acrylonitrile derivatives for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2010-04-27 US disclosed
US-7705029-B2 Acrylonitrile derivatives for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2010-04-27 US disclosed
EP-1732900-A4 ACRYLONITRILE DERIVATIVES FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP (US) 2007-12-12 EP disclosed
US-20070270478-A1 ACRYLONITRILE DERIVATIVES FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2007-11-22 US disclosed
US-20070270478-A1 ACRYLONITRILE DERIVATIVES FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2007-11-22 US disclosed
US-20070270478-A1 ACRYLONITRILE DERIVATIVES FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2007-11-22 US disclosed
US-7202232-B2 Acrylonitrile derivatives for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2007-04-10 US disclosed
US-7202232-B2 Acrylonitrile derivatives for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2007-04-10 US disclosed
US-7202232-B2 Acrylonitrile derivatives for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2007-04-10 US disclosed
EP-1732900-A2 ACRYLONITRILE DERIVATIVES FOR INFLAMMATION AND IMMUNE-RELATED USES Synta Pharmaceuticals Corporation (US) 2006-12-20 EP disclosed
US-20050272699-A1 Acrylonitrile derivatives for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. 2005-12-08 US disclosed
WO-2005091752-A2 ACRYLONITRILE DERIVATIVES FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2005-10-06 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-20050272699-A1 Acrylonitrile derivatives for inflammation and immune-related uses IL1B, IL6, TLR4 PTGS2 323/4885CYP2C9 1235/4885PTGS1 207/4885
US-20070270478-A1 ACRYLONITRILE DERIVATIVES FOR INFLAMMATION AND IMMUNE-RELATED USES IL1B, IL6, TLR4 PTGS2 323/4885CYP2C9 1235/4885PTGS1 207/4885

“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.