SCHEMBL5309753

SCHEMBL5309753

O=C(Nc1ccc2[nH]nc(C3=CCN4CCCCC4C3)c2c1)c1ccsc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TTK P33981 2/20 0.42
AURKA O14965 2/20 0.42
PLK4 O00444 1/20 0.42
CHEK2 O96017 1/20 0.42
CYP1A1 P04798 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2E1 P05181 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2C8 P10632 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2A6 P11509 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP4B1 P13584 1/20 0.42
CYP2B6 P20813 1/20 0.42
CYP3A5 P20815 1/20 0.42
CYP2A7 P20853 1/20 0.42
CYP3A7 P24462 1/20 0.42
CYP2F1 P24903 1/20 0.42
CYP2C18 P33260 1/20 0.42
CYP2C19 P33261 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
SCHEMBL5308443 0.87 HTR1D (0.45)
SCHEMBL5906407 0.85 TTK (0.51) TTKABL1BCRITKPDPK1
SCHEMBL5310428 0.85 LRRK2 (0.41) AURKAABL1BCRLRRK2ITK
SCHEMBL8382850 0.84 NOS3 (0.41) ACKR3
SCHEMBL5310895 0.83 LRRK2 (0.47) ABL1BCRLRRK2
SCHEMBL5309086 0.78 NR1H4 (0.45) LRRK2
SCHEMBL5906286 0.77 ITK (0.41) ABL1BCRITKFGFR1FLT1
SCHEMBL8385420 0.77 MAPK14 (0.36) ACKR3
SCHEMBL5906275 0.76 HTR1D (0.41) TTKAURKAPLK4CHEK2CYP1A1
SCHEMBL5311329 0.76 MAPT (0.41) TTKAURKACYP1A2CYP3A4CYP2D6

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
EP-1841427-A2 COMPOSITIONS AND THERAPEUTIC METHODS UTILIZING A COMBINATION OF A 5-HT1F INHIBITOR AND AN NSAID Pozen, Inc. (US) 2007-10-10 EP disclosed
US-20060178349-A1 Compositions and therapeutic methods utilizing a combination of a 5-HT1F inhibitor and an NSAID POZEN INC. (US) 2006-08-10 US disclosed
WO-2006081127-A2 COMPOSITIONS AND THERAPEUTIC METHODS UTILIZING A COMBINATION OF A 5-HT1F INHIBITOR AND AN NSAID POZEN INC. (US) 2006-08-03 WO disclosed
EP-0978514-B1 Indazole derivatives as 5-HT1F agonists LILLY CO ELI (US) 2004-12-15 EP disclosed
US-6133290-A 5-HT1F agonists ELI LILLY AND COMPANY (US) 2000-10-17 US disclosed
WO-2000006173-A1 5-HT1F AGONISTS ELI LILLY AND COMPANY (US) 2000-02-10 WO disclosed
EP-0978514-A1 Indazole derivatives as 5-HT1F agonists ELI LILLY AND COMPANY (US) 2000-02-09 EP 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-20060178349-A1 Compositions and therapeutic methods utilizing a combination of a 5-HT1F inhibitor and an NSAID HTR1F, HTR1A, HTR1E TTK 3617/4885AURKA 4160/4885PLK4 4759/4885

“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.