SCHEMBL6007108

SCHEMBL6007108

CCCCc1nc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1

nearest known ligand 0.42

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.35
MAPK1 P28482 1/20 0.35
MAPT P10636 1/20 0.35
DDX3X O00571 1/20 0.34
TSHR P16473 1/20 0.32
PKM P14618 1/20 0.30
HPGD P15428 1/20 0.30

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
SCHEMBL6006615 0.90 ALDH1A1 (0.37) ALDH1A1MAPK1MAPTDDX3XTSHR
SCHEMBL9386549 0.79 ALDH1A1 (0.36) ALDH1A1MAPK1MAPTDDX3XTSHR
SCHEMBL23934320 0.72 GLA (0.39) MAPTDDX3XHPGD
SCHEMBL6004552 0.71 DDX3X (0.39) ALDH1A1DDX3X
SCHEMBL6005828 0.70 ALDH1A1 (0.34) ALDH1A1MAPK1MAPTTSHR
SCHEMBL4771122 0.67 MAPT (0.41) ALDH1A1MAPK1MAPTDDX3XTSHR
SCHEMBL6006239 0.67 MAPT (0.41) ALDH1A1MAPK1MAPTTSHRPKM
SCHEMBL6005770 0.67 MAPT (0.39) ALDH1A1MAPK1MAPTDDX3XTSHR
SCHEMBL6004530 0.66 MAPT (0.41) ALDH1A1MAPK1MAPTTSHRPKM
SCHEMBL534950 0.66 ALDH1A1 (0.66) ALDH1A1MAPK1MAPTTSHRPKM

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-7132437-B2 for example, methyl 4'-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl][1,1'-biphenyl]-2-carboxylate; for treatment of congestive heart failure G.D. SEARLE (US) 2006-11-07 US disclosed
US-20040220245-A1 for example, methyl 4'-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl][1,1'-biphenyl]-2-carboxylate; for treatment of congestive heart failure G.D. SEARLE & CO., 2004-11-04 US disclosed
US-20040121989-A1 such as methyl 4'-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl][1,1'-biphenyl]-2-carboxylate; for treatment of congestive heart failure G.D. SEARLE & CO. 2004-06-24 US disclosed
EP-0527851-A1 1H-SUBSTITUTED-1,2,4-TRIAZOLE COMPOUNDS FOR TREATMENT OF CARDIOVASCULAR DISORDERS G.D. SEARLE & CO. (US) 1993-02-24 EP disclosed
WO-1992004335-A2 RENAL-SELECTIVE BIPHENYLALKYL 1H-SUBSTITUTED-1,2,4-TRIAZOLE ANGIOTENSIN II ANTAGONISTS FOR TREATMENT OF HYPERTENSION G.D. SEARLE & CO. (US) 1992-03-19 WO disclosed
WO-1991017148-A1 1H-SUBSTITUTED-1,2,4-TRIAZOLE COMPOUNDS FOR TREATMENT OF CARDIOVASCULAR DISORDERS G.D. SEARLE & CO. (US) 1991-11-14 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-20040220245-A1 for example, methyl 4'-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl][1,1'-biphenyl]-2-carboxylate; for treatment of congestive heart failure GLS, AGTR1, AGTR2 ALDH1A1 77/4885MAPK1 3095/4885MAPT 4850/4885
US-20040121989-A1 such as methyl 4'-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl][1,1'-biphenyl]-2-carboxylate; for treatment of congestive heart failure GLS, AGTR1, AGTR2 ALDH1A1 79/4885MAPK1 2835/4885MAPT 4832/4885

“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.