SCHEMBL6004552

SCHEMBL6004552

CCCCc1nc(C(F)(F)Cc2ccccc2)n[nH]1

nearest known ligand 0.41

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
DDX3X O00571 1/20 0.39
POLB P06746 1/20 0.39
PARP1 P09874 1/20 0.38
RAB9A P51151 1/20 0.36
BRS3 P32247 1/20 0.35
SIGMAR1 Q99720 1/20 0.35
NPC1 O15118 1/20 0.34
ALDH1A1 P00352 1/20 0.34
DAO P14920 1/20 0.34

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
SCHEMBL9386549 0.78 ALDH1A1 (0.36) DDX3XALDH1A1
SCHEMBL6006615 0.73 ALDH1A1 (0.37) DDX3XALDH1A1
SCHEMBL7659167 0.73 PARP1 (0.46) POLBPARP1RAB9ANPC1DAO
SCHEMBL6004747 0.70 ALPL (0.46) POLBPARP1RAB9ASIGMAR1NPC1
SCHEMBL1899895 0.69 NR1H2 (0.58) DDX3XPOLBPARP1RAB9ANPC1
SCHEMBL7316537 0.69 PARP1 (0.46) POLBPARP1RAB9ANPC1ALDH1A1
SCHEMBL6007194 0.68 ALDH1A1 (0.42) DDX3XPOLBPARP1RAB9AALDH1A1
SCHEMBL23934320 0.66 GLA (0.39) DDX3XBRS3
SCHEMBL11514310 0.65 RAB9A (0.70) RAB9ANPC1
SCHEMBL7659462 0.65 DDX3X (0.43) DDX3XPARP1

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 7 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-B1 1H-SUBSTITUTED-1,2,4-TRIAZOLE COMPOUNDS FOR TREATMENT OF CARDIOVASCULAR DISORDERS SEARLE & CO (US) 1998-12-23 EP 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 DDX3X 4478/4885POLB 4007/4885PARP1 1545/4885
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 DDX3X 4385/4885POLB 4169/4885PARP1 1441/4885

“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.