SCHEMBL4638543

SCHEMBL4638543

OCc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.41
KDR P35968 1/20 0.40
GRIN1 Q05586 1/20 0.39
GRIN2B Q13224 1/20 0.39
GPBAR1 Q8TDU6 3/20 0.39
P2RX7 Q99572 4/20 0.39
XDH P47989 1/20 0.38
IDH1 O75874 1/20 0.38
CYP11B1 P15538 2/20 0.38
CYP11B2 P19099 2/20 0.38
NPC1 O15118 1/20 0.38
CYP1A2 P05177 1/20 0.37
MKNK1 Q9BUB5 1/20 0.37
MKNK2 Q9HBH9 1/20 0.37
HSP90AA1 P07900 1/20 0.37
HSP90AB1 P08238 1/20 0.37
GRM2 Q14416 1/20 0.37

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
SCHEMBL4638488 0.87 ALDH1A1 (0.44) POLBXDHCYP1A2HSP90AA1HSP90AB1
SCHEMBL4637742 0.83 ALDH1A1 (0.52) POLBKDRGRIN1GRIN2BGPBAR1
SCHEMBL4637999 0.81 IDH1 (0.46) KDRIDH1CYP1A2
SCHEMBL4707339 0.81 POLB (0.39) POLBKDRGRIN1GRIN2BGPBAR1
SCHEMBL4637771 0.78 IDH1 (0.42) KDRGPBAR1IDH1HSP90AA1HSP90AB1
SCHEMBL4637833 0.78 CYP19A1 (0.59) KDRGPBAR1IDH1
SCHEMBL4637772 0.78 IDH1 (0.51) KDRIDH1
SCHEMBL4759295 0.77 POLB (0.37) POLBKDRGRIN1GRIN2BGPBAR1
SCHEMBL5633626 0.77 IDH1 (0.42) POLBGRIN1GRIN2BP2RX7IDH1
SCHEMBL4638843 0.76 IDH1 (0.44) GPBAR1P2RX7IDH1GRM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1501808-B1 TACHYKININ RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-07-02 EP disclosed
US-7320994-B2 Triazole derivatives as tachykinin receptor antagonists ELI LILLY AND COMPANY (US) 2008-01-22 US disclosed
EP-1501809-B1 TRIAZOLE DERIVATIVES AS TACHYKININ RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-01-16 EP disclosed
US-7179804-B2 Tachykinin receptor antagonists ELI LILLY AND COMPANY (US) 2007-02-20 US disclosed
US-20050239786-A1 Triazole derivatives as tachykinin receptor antagonists ELI LILLY COMPANY (US) 2005-10-27 US disclosed
US-20050239776-A1 Tachykinin receptor antagonists ELI LILLY AND COMPANY (US) 2005-10-27 US disclosed
EP-1501809-A1 TRIAZOLE DERIVATIVES AS TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2005-02-02 EP disclosed
EP-1501808-A1 TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2005-02-02 EP disclosed
WO-2003091227-A1 TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2003-11-06 WO disclosed
WO-2003091226-A1 TRIAZOLE DERIVATIVES AS TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2003-11-06 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-20050239786-A1 Triazole derivatives as tachykinin receptor antagonists TACR1, TACR2, BDKRB1 POLB 4783/4885KDR 600/4885GRIN1 330/4885
US-20050239776-A1 Tachykinin receptor antagonists TACR2, TACR1, PROKR1 POLB 4843/4885KDR 1389/4885GRIN1 187/4885

“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.