SCHEMBL2549487

SCHEMBL2549487

COC(=O)c1cc(F)c(F)cc1OCCCCCN(Cc1ccc(OC)cc1OC)C(=O)OC(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.38
KDM4E B2RXH2 3/20 0.37
ALDH1A1 P00352 3/20 0.37
TSHR P16473 1/20 0.37
ACHE P22303 1/20 0.37
L3MBTL1 Q9Y468 2/20 0.36
TDP1 Q9NUW8 1/20 0.36
KMT2A Q03164 4/20 0.35
MEN1 O00255 3/20 0.35
HTT P42858 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
NR1H3 Q13133 1/20 0.34
HSP90AA1 P07900 1/20 0.34
MAPT P10636 1/20 0.34
NPSR1 Q6W5P4 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
SCHEMBL12282215 0.89 KDM4E (0.38) GAAKDM4EALDH1A1TSHRACHE
SCHEMBL12282460 0.81 MEN1 (0.43) GAAKDM4EALDH1A1TSHRACHE
SCHEMBL12282151 0.80 ALDH1A1 (0.43) GAAKDM4EALDH1A1TSHRACHE
SCHEMBL20558224 0.80 MEN1 (0.39) GAAKDM4EALDH1A1TSHRTDP1
SCHEMBL12281391 0.78 ALDH1A1 (0.42) KDM4EALDH1A1TSHRACHEL3MBTL1
SCHEMBL2549846 0.78 KDM4E (0.45) GAAKDM4EALDH1A1TSHRACHE
SCHEMBL12282468 0.77 ALDH1A1 (0.43) GAAKDM4EALDH1A1TSHRACHE
SCHEMBL24743093 0.75 ALDH1A1 (0.41) GAAKDM4EALDH1A1TSHRTDP1
SCHEMBL14680120 0.74 ALDH1A1 (0.45) GAAKDM4EALDH1A1TSHRL3MBTL1
SCHEMBL31564004 0.74 ALDH1A1 (0.46) KDM4EALDH1A1TSHRL3MBTL1TDP1

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8716293-B2 Macrocyclic integrase inhibitors JANSSEN R&D IRELAND (IE) 2014-05-06 US disclosed
US-8716293-B2 Macrocyclic integrase inhibitors JANSSEN R&D IRELAND (IE) 2014-05-06 US disclosed
US-8716293-B2 Macrocyclic integrase inhibitors JANSSEN R&D IRELAND (IE) 2014-05-06 US disclosed
EP-2552923-B1 MACROCYCLIC INTEGRASE INHIBITORS JANSSEN R & D IRELAND (IE) 2014-03-26 EP disclosed
EP-2552923-B1 MACROCYCLIC INTEGRASE INHIBITORS JANSSEN R & D IRELAND (IE) 2014-03-26 EP disclosed
US-20130035341-A1 MACROCYCLIC INTEGRASE INHIBITORS JANSSEN R&D IRELAND (IE) 2013-02-07 US disclosed
US-20130035341-A1 MACROCYCLIC INTEGRASE INHIBITORS JANSSEN R&D IRELAND (IE) 2013-02-07 US disclosed
US-20130035341-A1 MACROCYCLIC INTEGRASE INHIBITORS JANSSEN R&D IRELAND (IE) 2013-02-07 US disclosed
EP-2552923-A1 MACROCYCLIC INTEGRASE INHIBITORS Janssen R&D Ireland (IE) 2013-02-06 EP disclosed
WO-2011121105-A1 MACROCYCLIC INTEGRASE INHIBITORS TIBOTEC PHARMACEUTICALS (IE) 2011-10-06 WO disclosed
WO-2011121105-A1 MACROCYCLIC INTEGRASE INHIBITORS TIBOTEC PHARMACEUTICALS (IE) 2011-10-06 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 (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-20130035341-A1 MACROCYCLIC INTEGRASE INHIBITORS TYMP, PIM1, TYMS GAA 429/4885KDM4E 911/4885ALDH1A1 2328/4885

“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.