SCHEMBL4120694

SCHEMBL4120694

Cc1cc(C)c(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cn1

nearest known ligand 0.64

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ORAI1 Q96D31 4/20 0.64
TRPC3 Q13507 3/20 0.64
TRPC1 P48995 1/20 0.64
STIM1 Q13586 1/20 0.64
TP53 P04637 2/20 0.63
TRPC5 Q9UL62 1/20 0.60
MAPT P10636 2/20 0.55
CRACR2A Q9BSW2 7/20 0.53
THRB P10828 2/20 0.52
SMN1; SMN2 Q16637 1/20 0.46
EPHX2 P34913 1/20 0.46
NR3C1 P04150 2/20 0.45

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
SCHEMBL7234017 0.84 TP53 (0.86) ORAI1TRPC3TRPC1STIM1TP53
SCHEMBL7325708 0.81 ORAI1 (0.79) ORAI1TRPC3TRPC1STIM1TP53
SCHEMBL7327754 0.81 CRACR2A (0.74) ORAI1TRPC3TRPC1STIM1TP53
SCHEMBL5546563 0.81 ORAI1 (0.61) ORAI1TRPC3TRPC1STIM1TP53
SCHEMBL7319568 0.81 ORAI1 (0.64) ORAI1TRPC3TRPC1STIM1TP53
SCHEMBL7327208 0.80 ORAI1 (0.64) ORAI1TRPC3TRPC1STIM1TP53
SCHEMBL7328795 0.80 TP53 (0.69) ORAI1TRPC3TRPC1STIM1TP53
SCHEMBL7315257 0.79 ORAI1 (0.79) ORAI1TRPC3TRPC1STIM1TP53
SCHEMBL7326340 0.79 ORAI1 (0.73) ORAI1TRPC3TRPC1STIM1TP53
SCHEMBL7326499 0.79 ORAI1 (0.69) ORAI1TRPC3TRPC1STIM1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090131484-A1 PREVENTIVE OR REMEDY FOR BOWEL DISEASE ASTELLAS PHARMA INC (JP) 2009-05-21 US claimed
EP-1875925-A1 PREVENTIVE OR REMEDY FOR BOWEL DISEASE Astellas Pharma Inc. (JP) 2008-01-09 EP claimed
US-7309710-B2 Crystals ASTELLAS PHARMA INC. (JP) 2007-12-18 US claimed
US-20060069130-A1 Novel crystals YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 2006-03-30 US claimed
EP-1548015-A1 NOVEL CRYSTALS YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 2005-06-29 EP claimed
US-20090131484-A1 PREVENTIVE OR REMEDY FOR BOWEL DISEASE ASTELLAS PHARMA INC (JP) 2009-05-21 US disclosed
EP-1875925-A1 PREVENTIVE OR REMEDY FOR BOWEL DISEASE Astellas Pharma Inc. (JP) 2008-01-09 EP disclosed
US-7309710-B2 Crystals ASTELLAS PHARMA INC. (JP) 2007-12-18 US disclosed
US-7309710-B2 Crystals ASTELLAS PHARMA INC. (JP) 2007-12-18 US disclosed
US-20060069130-A1 Novel crystals YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 2006-03-30 US disclosed
US-20060069130-A1 Novel crystals YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 2006-03-30 US disclosed
EP-1548015-A1 NOVEL CRYSTALS YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 2005-06-29 EP disclosed
EP-1548015-A1 NOVEL CRYSTALS YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 2005-06-29 EP disclosed
WO-2004020433-A1 NOVEL CRYSTALS YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 2004-03-11 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-20060069130-A1 Novel crystals CACNA1B, ORAI1, RYR2 ORAI1 2/4885TRPC3 29/4885TRPC1 24/4885
US-20090131484-A1 PREVENTIVE OR REMEDY FOR BOWEL DISEASE ORAI1, SI, CACNA1C ORAI1 1/4885TRPC3 27/4885TRPC1 8/4885

“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.