SCHEMBL5856537

SCHEMBL5856537

COC(=O)CC(C)(C)CC#N

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.37
GAA P10253 3/20 0.34
HSD17B10 Q99714 2/20 0.34
MGAM O43451 1/20 0.34
SI P14410 1/20 0.34
MGAM2 Q2M2H8 1/20 0.34
TET2 Q6N021 1/20 0.33
CA12 O43570 2/20 0.32
CA14 Q9ULX7 2/20 0.32
RECQL P46063 1/20 0.32
MAPT P10636 2/20 0.32
KDM4E B2RXH2 2/20 0.32
CYP1A2 P05177 1/20 0.32
GLA P06280 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
MCL1 Q07820 1/20 0.31
ALDH1A1 P00352 1/20 0.31
TP53 P04637 1/20 0.31

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
SCHEMBL5858040 0.82 CTSK (0.35) MAPTGLAALDH1A1
SCHEMBL2708250 0.82 TSHR (0.36) TSHRGAAHSD17B10MGAMSI
SCHEMBL2708246 0.82 TSHR (0.36) TSHRGAAHSD17B10MGAMSI
SCHEMBL7936528 0.80 KMT2A (0.42) TSHRGAAHSD17B10MGAMSI
SCHEMBL20899761 0.80 TET2 (0.31) TET2
SCHEMBL667630 0.79 TSHR (0.50) TSHRGAAHSD17B10MGAMSI
SCHEMBL1445295 0.79 TSHR (0.37) TSHRGAAHSD17B10MGAMSI
SCHEMBL6898351 0.76 KDM4E (0.48) TSHRKDM4ECYP2C19MCL1ALDH1A1
SCHEMBL13079905 0.74 TSHR (0.40) TSHRGAAHSD17B10MGAMSI
SCHEMBL10427168 0.74 TSHR (0.33) TSHRMCL1ALDH1A1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7119098-B2 Heteroarylakanoic acids as intergrin receptor antagonists PHARMACIA CORPORATION (US) 2006-10-10 US disclosed
US-6933304-B2 Heteroarylalkanoic acids as integrin receptor antagonists PHARMACIA CORPORATION (US) 2005-08-23 US disclosed
US-20040092497-A1 Heteroarylakanoic acids as intergrin receptor antagonists PHARMACIA CORPORATION 2004-05-13 US disclosed
EP-1289983-A2 HETEROARYLALKANOIC ACIDS AS INTEGRIN RECEPTOR ANTAGONISTS Pharmacia Corporation (US) 2003-03-12 EP disclosed
US-20020133023-A1 Heteroarylalkanoic acids as integrin receptor antagonists PHARMACIA CORPORATION 2002-09-19 US disclosed
WO-2001096334-A2 HETEROARYLALKANOIC ACIDS AS INTEGRIN RECEPTOR ANTAGONISTS PHARMACIA CORPORATION (US) 2001-12-20 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-20020133023-A1 Heteroarylalkanoic acids as integrin receptor antagonists ITGA5, ITGA2B, ITGAV TSHR 781/4885GAA 2263/4885HSD17B10 1734/4885
US-20040092497-A1 Heteroarylakanoic acids as intergrin receptor antagonists ITGA5, ITGB7, ITGA2B TSHR 580/4885GAA 2624/4885HSD17B10 1402/4885

“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.