SCHEMBL3054044

SCHEMBL3054044

Cn1ncc2c(C#Cc3ccccc3NC(=O)c3cccc(C(F)(F)F)c3)cncc21

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.50
PTGS1 P23219 1/20 0.47
ALDH1A1 P00352 1/20 0.46
CSF1R P07333 5/20 0.46
BRAF P15056 5/20 0.46
KIT P10721 3/20 0.45
RXFP1 Q9HBX9 2/20 0.45
LMNA P02545 3/20 0.43
HSD17B10 Q99714 2/20 0.43
ALOX15 P16050 1/20 0.43
TSHR P16473 1/20 0.43
CASP1 P29466 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
TRPV1 Q8NER1 1/20 0.42
RAF1 P04049 2/20 0.42
KCNK3 O14649 1/20 0.42
ESYT2 A0FGR8 1/20 0.42
PLEKHG3 A1L390 1/20 0.42
NBAS A2RRP1 1/20 0.42
CNOT1 A5YKK6 1/20 0.42

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
SCHEMBL3054046 0.86 PTGS1 (0.47) PTGS1CSF1RBRAFKITLMNA
SCHEMBL1499372 0.86 LCK (0.54) CSF1RBRAFKITLMNATSHR
SCHEMBL1499286 0.85 BRAF (0.54) CSF1RBRAFKITRAF1ABL1
SCHEMBL1499307 0.85 FGFR1 (0.48) CSF1RBRAFKITTSHRRAF1
SCHEMBL1499387 0.77 NTRK1 (0.50) CSF1RKITLMNATRPV1ROCK2
SCHEMBL13097211 0.77 BRAF (0.54) PTGS1CSF1RBRAFKITLMNA
SCHEMBL1499154 0.76 LCK (0.51) CSF1RKITROCK2ABL1EGFR
SCHEMBL1499144 0.76 NTRK1 (0.51) CSF1RBRAFKITLMNATRPV1
SCHEMBL13096655 0.74 DDR2 (0.52) CSF1RBRAFKITRAF1ABL1
SCHEMBL13097210 0.74 BRAF (0.59) CSF1RBRAFKITRAF1ABL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100261730-A1 ALKYNYLARYL COMPOUNDS AND SALTS THEREOF, PHARMACEUTICAL COMPOSITIONS COMPRISING SAME, METHODS OF PREPARING SAME AND USES OF SAME BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-10-14 US 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 (1 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-20100261730-A1 ALKYNYLARYL COMPOUNDS AND SALTS THEREOF, PHARMACEUTICAL COMPOSITIONS COMPRISING SAME, METHODS OF PREPARING SAME AND USES OF SAME ALK, ALKBH3, EDNRB GAA 705/4885PTGS1 668/4885ALDH1A1 321/4885

“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.