SCHEMBL7013799

SCHEMBL7013799

CCOC(=O)CC(C)(Cc1ccc(OCCCNc2cccc[n+]2[O-])cc1)c1cccnc1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 9/20 0.39
TSHR P16473 2/20 0.38
MAPT P10636 2/20 0.37
ITGB3 P05106 1/20 0.36
ITGB1 P05556 1/20 0.36
ITGAV P06756 1/20 0.36
ITGB6 P18564 1/20 0.36
FAAH O00519 1/20 0.36
LMNA P02545 3/20 0.35
ALDH1A1 P00352 2/20 0.35
TBXAS1 P24557 1/20 0.35
MDM4 O15151 1/20 0.34
MDM2 Q00987 1/20 0.34
KDM4E B2RXH2 2/20 0.34
MEN1 O00255 2/20 0.34
KMT2A Q03164 2/20 0.34
POLB P06746 1/20 0.34
HTT P42858 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP2C9 P11712 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
SCHEMBL6804680 0.84 ITGB3 (0.52) LTA4HMAPTITGB3ITGB1ITGAV
SCHEMBL6804996 0.83 LTA4H (0.48) LTA4HMAPTKDM4EMEN1KMT2A
SCHEMBL6809721 0.77 LTA4H (0.40) LTA4HMAPTITGB3ITGB1ITGAV
SCHEMBL6803220 0.75 ALDH1A1 (0.41) TSHRLMNAALDH1A1TBXAS1KMT2A
SCHEMBL6799835 0.74 ESR1 (0.43) TSHRLMNAALDH1A1TBXAS1POLB
SCHEMBL6799145 0.74 ITGB3 (0.60) ITGB3ITGB1ITGAVITGB6LMNA
SCHEMBL7524212 0.72 ITGB3 (0.52) LTA4HMAPTITGB3ITGB1ITGAV
SCHEMBL7524219 0.72 ITGB3 (0.52) LTA4HMAPTITGB3ITGB1ITGAV
SCHEMBL6806312 0.72 S1PR2 (0.35) LTA4HALDH1A1KDM4EKMT2AHTT
SCHEMBL6800874 0.68 ITGB3 (0.56) LTA4HITGB3ITGB1ITGAVITGB6

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-20040043994-A1 Gem-substituted alpha v beta 3 antagonists PHARMACIA CORPORATION 2004-03-04 US disclosed
US-6673938-B1 Substituted pyridine herbicides SYNGENTA PARTICIPATIONS AG (CH) 2004-01-06 US disclosed
EP-1313705-A1 GEM-SUBSTITUTED ALPHA V BETA 3 INTEGRIN ANTAGONISTS Pharmacia Corporation (US) 2003-05-28 EP disclosed
US-6531494-B1 Gem-substituted αvβ3 antagonists PHARMACIA CORPORATION 2003-03-11 US disclosed
US-20030040437-A1 Substituted pyridine herbicides SYNGENTA PARTICIPATIONS AG (CH) 2003-02-27 US disclosed
WO-2002018340-A1 GEM-SUBSTITUTED α v β 3 INTEGRIN ANTAGONISTS PHARMACIA CORPORATION (US) 2002-03-07 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-20040043994-A1 Gem-substituted alpha v beta 3 antagonists CACNG5, ITGAV, ITGA5 LTA4H 1598/4885TSHR 2272/4885MAPT 4222/4885
US-20030040437-A1 Substituted pyridine herbicides DDT, CYP1A1, CYP1B1 LTA4H 3311/4885TSHR 1093/4885MAPT 158/4885

“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.