SCHEMBL12475982

SCHEMBL12475982

COc1ccc(C(c2ccccc2)(c2ccccc2)C(N)CCC[C@H](N)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.47
▸ MAPK1 P28482 1/20 0.47
▸ L3MBTL1 Q9Y468 1/20 0.47
▸ HTR2A P28223 1/20 0.46
▸ GAA P10253 3/20 0.43
▸ MEN1 O00255 4/20 0.42
▸ KMT2A Q03164 4/20 0.42
▸ LMNA P02545 1/20 0.42
▸ LTA4H P09960 3/20 0.42
▸ MAPT P10636 3/20 0.39
▸ POLB P06746 1/20 0.39
▸ THRB P10828 1/20 0.39
▸ HTT P42858 1/20 0.38
▸ DPP8 Q6V1X1 1/20 0.38
▸ DPP9 Q86TI2 1/20 0.38
▸ SSTR3 P32745 1/20 0.38
▸ HDAC2 Q92769 2/20 0.37
▸ HDAC3 O15379 1/20 0.37
▸ HDAC4 P56524 1/20 0.37
▸ HDAC1 Q13547 1/20 0.37

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
SCHEMBL12476207 1.00 ALDH1A1 (0.47) ALDH1A1MAPK1L3MBTL1HTR2AGAA
SCHEMBL12475924 0.87 HTR2A (0.45) ALDH1A1MAPK1L3MBTL1HTR2AGAA
SCHEMBL12476204 0.87 HTR2A (0.45) ALDH1A1MAPK1L3MBTL1HTR2AGAA
SCHEMBL19209358 0.81 HTR2A (0.55) ALDH1A1MAPK1L3MBTL1HTR2AMEN1
SCHEMBL12476676 0.81 SSTR3 (0.49) ALDH1A1MAPK1L3MBTL1HTR2AGAA
SCHEMBL15810831 0.80 LTA4H (0.57) ALDH1A1MAPK1L3MBTL1HTR2AMEN1
SCHEMBL15676012 0.78 HTR2A (0.56) ALDH1A1MAPK1L3MBTL1HTR2AMEN1
SCHEMBL20164115 0.78 HTR2A (0.56) ALDH1A1MAPK1L3MBTL1HTR2AMEN1
SCHEMBL20164114 0.78 HTR2A (0.56) ALDH1A1MAPK1L3MBTL1HTR2AMEN1
SCHEMBL16949548 0.78 HTR2A (0.52) ALDH1A1MAPK1L3MBTL1HTR2AGAA

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-9968647-B2 Small molecule conjugates for intracellular delivery of biologically active compounds HOFFMANN-LA ROCHE INC. (US) 2018-05-15 — — US disclosed
EP-3147367-A1 SMALL MOLECULE CONJUGATES FOR INTRACELLULAR DELIVERY OF NUCLEIC ACIDS F. Hoffmann-La Roche AG (CH) 2017-03-29 — — EP disclosed
US-20170022505-A1 SMALL MOLECULE CONJUGATES FOR INTRACELLULAR DELIVERY OF BIOLOGICALLY ACTIVE COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2017-01-26 — — US disclosed
EP-2658981-B1 SMALL MOLECULE CONJUGATES FOR INTRACELLULAR DELIVERY OF NUCLEIC ACIDS HOFFMANN LA ROCHE (CH) 2016-09-28 — — EP disclosed
EP-2658982-B1 SMALL MOLECULE CONJUGATES FOR INTRACELLULAR DELIVERY OF BIOLOGICALLY ACTIVE COMPOUNDS HOFFMANN LA ROCHE (CH) 2016-04-20 — — EP disclosed
US-9301990-B2 Small molecule conjugates for intracellular delivery of biologically active compounds HOFFMANN-LA ROCHE, INC. (US) 2016-04-05 — — US disclosed
US-9198947-B2 Small molecule conjugates for intracellular delivery of nucleic acids HOFFMANN-LA ROCHE INC. (US) 2015-12-01 — — US disclosed
US-20140135380-A1 Small molecule conjugates for intracellular delivery of nucleic acids HOFFMANN-LA ROCHE INC. (US) 2014-05-15 — — US disclosed
US-20140135381-A1 Small molecule conjugates for intracellular delivery of biologically active compounds HOFFMANN-LA ROCHE INC. (US) 2014-05-15 — — US disclosed
EP-2658982-A1 SMALL MOLECULE CONJUGATES FOR INTRACELLULAR DELIVERY OF BIOLOGICALLY ACTIVE COMPOUNDS F.HOFFMANN-LA ROCHE AG (CH) 2013-11-06 — — EP disclosed
WO-2012089602-A1 SMALL MOLECULE CONJUGATES FOR INTRACELLULAR DELIVERY OF BIOLOGICALLY ACTIVE COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2012-07-05 — — 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 (3 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-20140135381-A1 Small molecule conjugates for intracellular delivery of biologically active compounds SNRPE, PHAX, SNRPA ALDH1A1 3291/4885MAPK1 3839/4885L3MBTL1 92/4885
US-20140135380-A1 Small molecule conjugates for intracellular delivery of nucleic acids SNRPE, PHAX, SNRPA ALDH1A1 3508/4885MAPK1 4420/4885L3MBTL1 107/4885
US-20170022505-A1 SMALL MOLECULE CONJUGATES FOR INTRACELLULAR DELIVERY OF BIOLOGICALLY ACTIVE COMPOUNDS SNRPE, PHAX, SNRPA ALDH1A1 3291/4885MAPK1 3839/4885L3MBTL1 92/4885

“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.

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