SCHEMBL4637749

SCHEMBL4637749

O=C(O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1

nearest known ligand 0.53

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.53
GAA P10253 1/20 0.53
POLB P06746 2/20 0.46
USP2 O75604 5/20 0.45
CYP3A4 P08684 5/20 0.45
TSHR P16473 4/20 0.45
HIF1A Q16665 2/20 0.45
CYP2D6 P10635 2/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
CYP19A1 P11511 5/20 0.41
CYP2C9 P11712 2/20 0.40
HPGD P15428 1/20 0.40
CYP1A2 P05177 1/20 0.39
CYP2C19 P33261 1/20 0.39
SORT1 Q99523 1/20 0.39
ADORA3 P0DMS8 1/20 0.38
GPBAR1 Q8TDU6 1/20 0.38

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
Hydrochloric Acid SCHEMBL5794894 0.99 ALDH1A1 (0.52) ALDH1A1GAAPOLBUSP2CYP3A4
SCHEMBL4638473 0.91 ALDH1A1 (0.65) ALDH1A1GAAPOLBTSHRSMN1; SMN2
SCHEMBL6072058 0.88 ALDH1A1 (0.53) ALDH1A1GAAPOLBTSHRCYP19A1
SCHEMBL4637742 0.87 ALDH1A1 (0.52) ALDH1A1GAAPOLBTSHRCYP19A1
SCHEMBL4638506 0.86 ALDH1A1 (0.47) ALDH1A1GAAPOLBUSP2CYP3A4
SCHEMBL20991110 0.85 POLB (0.40) ALDH1A1GAAPOLBUSP2CYP3A4
SCHEMBL4639420 0.85 CYP19A1 (0.60) POLBUSP2CYP3A4TSHRHIF1A
SCHEMBL4638527 0.83 USP2 (0.41) ALDH1A1GAAPOLBUSP2CYP3A4
SCHEMBL4706776 0.82 ALDH1A1 (0.54) ALDH1A1GAAPOLBTSHRSMN1; SMN2
SCHEMBL4639451 0.82 CYP19A1 (0.48) ALDH1A1POLBCYP3A4TSHRHIF1A

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-7320994-B2 Triazole derivatives as tachykinin receptor antagonists ELI LILLY AND COMPANY (US) 2008-01-22 US claimed
EP-1501809-B1 TRIAZOLE DERIVATIVES AS TACHYKININ RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-01-16 EP claimed
US-20060160794-A1 Tachykinin receptor antagonists ELI LILLY AND COMPANY 2006-07-20 US claimed
EP-1638944-A1 TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2006-03-29 EP claimed
US-20050239786-A1 Triazole derivatives as tachykinin receptor antagonists ELI LILLY COMPANY (US) 2005-10-27 US claimed
CN-1646502-A Triazole derivatives as tachykinin receptor antagonists LILLY CO ELI (US) 2005-07-27 CN claimed
EP-1501809-A1 TRIAZOLE DERIVATIVES AS TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2005-02-02 EP claimed
WO-2005000821-A1 TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2005-01-06 WO claimed
WO-2003091226-A1 TRIAZOLE DERIVATIVES AS TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2003-11-06 WO claimed
EP-1501808-B1 TACHYKININ RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-07-02 EP disclosed
EP-1501809-B1 TRIAZOLE DERIVATIVES AS TACHYKININ RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-01-16 EP disclosed
US-20060160794-A1 Tachykinin receptor antagonists ELI LILLY AND COMPANY 2006-07-20 US disclosed
EP-1638944-A1 TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2006-03-29 EP disclosed
WO-2005000821-A1 TACHYKININ RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2005-01-06 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 ALDH1A1 1408/4885GAA 3405/4885POLB 4783/4885
US-20060160794-A1 Tachykinin receptor antagonists TACR1, TACR2, PROKR1 ALDH1A1 1815/4885GAA 1942/4885POLB 4829/4885

“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.