SCHEMBL3558495

SCHEMBL3558495

OCc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1

nearest known ligand 0.56

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 5/20 0.56
ORAI1 Q96D31 3/20 0.50
TRPC3 Q13507 3/20 0.48
TRPC1 P48995 1/20 0.46
STIM1 Q13586 1/20 0.46
TP53 P04637 2/20 0.46
TRPC5 Q9UL62 1/20 0.46
CYP2C9 P11712 1/20 0.45
KDM4E B2RXH2 2/20 0.44
MAPT P10636 2/20 0.44
MEN1 O00255 1/20 0.44
ALDH1A1 P00352 1/20 0.44
KMT2A Q03164 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.43
PTGS1 P23219 3/20 0.43
THRB P10828 1/20 0.42
PDPK1 O15530 1/20 0.41

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
SCHEMBL4755012 0.84 KLKB1 (0.50) PTGS2ORAI1TRPC3TRPC1STIM1
SCHEMBL7319822 0.84 ORAI1 (0.76) PTGS2ORAI1TRPC3TRPC1STIM1
SCHEMBL22122069 0.83 PTGS2 (0.55) PTGS2ORAI1STIM1CYP2C9MAPT
SCHEMBL26784315 0.83 PTGS2 (0.43) PTGS2ORAI1TRPC3TRPC5KDM4E
SCHEMBL15420349 0.82 ORAI1 (0.53) PTGS2ORAI1TRPC3TRPC1STIM1
SCHEMBL7243543 0.82 PDPK1 (0.46) PTGS2ORAI1TRPC3TRPC1STIM1
SCHEMBL22122093 0.80 PTGS2 (0.52) PTGS2CYP2C9KDM4EALDH1A1PTGS1
SCHEMBL22143187 0.80 PTGS2 (0.52) PTGS2CYP2C9PTGS1PDPK1
SCHEMBL22122152 0.80 PTGS2 (0.52) PTGS2CYP2C9KDM4EMAPTALDH1A1
SCHEMBL22122056 0.80 PTGS2 (0.55) 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 323/4885ORAI1 3017/4885TRPC3 1960/4885
US-20070270478-A1 ACRYLONITRILE DERIVATIVES FOR INFLAMMATION AND IMMUNE-RELATED USES IL1B, IL6, TLR4 PTGS2 323/4885ORAI1 3017/4885TRPC3 1960/4885

“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.