SCHEMBL3553655

SCHEMBL3553655

O=Cc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1

nearest known ligand 0.40

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
DRD1 P21728 3/20 0.40
PTGS2 P35354 13/20 0.39
PTGS1 P23219 8/20 0.39
ALDH1A1 P00352 2/20 0.38
KDM4E B2RXH2 1/20 0.38
NPSR1 Q6W5P4 1/20 0.35
CYP2C9 P11712 2/20 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
SCHEMBL22122067 0.84 PTGS2 (0.49) PTGS2PTGS1ALDH1A1KDM4ENPSR1
SCHEMBL7322949 0.82 PTGS2 (0.51) PTGS2PTGS1ALDH1A1KDM4ENPSR1
SCHEMBL7316270 0.80 PTGS1 (0.58) PTGS2PTGS1CYP2C9
SCHEMBL3561929 0.79 PTGS2 (0.50) PTGS2PTGS1ALDH1A1KDM4ECYP2C9
SCHEMBL3561092 0.77 TRPC3 (0.51) PTGS2PTGS1ALDH1A1KDM4ENPSR1
SCHEMBL28825739 0.76 TRPC3 (0.44) DRD1PTGS2PTGS1ALDH1A1NPSR1
SCHEMBL3564656 0.75 ALDH1A1 (0.45) PTGS1ALDH1A1KDM4ENPSR1
SCHEMBL3560874 0.73 ALDH1A1 (0.42) PTGS2PTGS1ALDH1A1KDM4E
SCHEMBL3560876 0.73 ALDH1A1 (0.42) PTGS2PTGS1ALDH1A1KDM4E
SCHEMBL22122130 0.73 PTGS2 (0.46) DRD1PTGS2PTGS1ALDH1A1NPSR1

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 DRD1 4827/4885PTGS2 323/4885PTGS1 207/4885
US-20070270478-A1 ACRYLONITRILE DERIVATIVES FOR INFLAMMATION AND IMMUNE-RELATED USES IL1B, IL6, TLR4 DRD1 4827/4885PTGS2 323/4885PTGS1 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.