SCHEMBL2811210

SCHEMBL2811210

COc1cccc(C(CNC(=O)OC(C)(C)C)c2ccc(Br)cc2)c1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 6/20 0.49
MTNR1B P49286 6/20 0.49
L3MBTL1 Q9Y468 3/20 0.45
GFER P55789 1/20 0.45
HSD17B10 Q99714 1/20 0.45
TDP1 Q9NUW8 1/20 0.43
PTGFR P43088 3/20 0.42
CASR P41180 1/20 0.42
AAK1 Q2M2I8 1/20 0.41
AOC3 Q16853 1/20 0.41
ALDH1A1 P00352 1/20 0.40
LMNA P02545 1/20 0.40
KMT2A Q03164 1/20 0.40

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
SCHEMBL12596570 0.88 ALDH1A1 (0.47) AAK1ALDH1A1LMNAKMT2A
SCHEMBL5269332 0.83 CTSS (0.48) AAK1ALDH1A1
SCHEMBL30771259 0.81 PTGFR (0.48) MTNR1AMTNR1BL3MBTL1GFERHSD17B10
SCHEMBL30771328 0.81 PTGFR (0.48) MTNR1AMTNR1BL3MBTL1GFERHSD17B10
SCHEMBL13997816 0.81 AOC3 (0.59) MTNR1AMTNR1BL3MBTL1GFERHSD17B10
SCHEMBL16363885 0.81 AOC3 (0.59) MTNR1AMTNR1BL3MBTL1GFERHSD17B10
SCHEMBL2807082 0.81 MTNR1A (0.55) MTNR1AMTNR1BTDP1KMT2A
SCHEMBL2807081 0.81 MTNR1A (0.55) MTNR1AMTNR1BTDP1KMT2A
SCHEMBL14870377 0.80 L3MBTL1 (0.48) MTNR1AMTNR1BL3MBTL1GFERHSD17B10
SCHEMBL31724365 0.79 L3MBTL1 (0.47) MTNR1AMTNR1BL3MBTL1GFERHSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120321559-A1 HEXAHYDRO-PYRROLO-ISOQUINOLINE COMPOUNDS APODACA RICHARD (US) 2012-12-20 US disclosed
US-8273762-B2 Hexahydro-pyrrolo-isoquinoline compounds JANSSEN PHARMACEUTICA NV (BE) 2012-09-25 US disclosed
US-20100240648-A1 HEXAHYDRO-PYRROLO-ISOQUINOLINE COMPOUNDS JANSSEN PHARMACEUTICA NV (BE) 2010-09-23 US disclosed
US-7754882-B2 Hexahydro-pyrrolo-isoquinoline compounds JANSSEN PHARMACEUTICA NV (BE) 2010-07-13 US disclosed
US-20060293316-A1 HEXAHYDRO-PYRROLO-ISOQUINOLINE COMPOUNDS JANSSEN PHARMACEUTICA N.V. (BE) 2006-12-28 US 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-20060293316-A1 HEXAHYDRO-PYRROLO-ISOQUINOLINE COMPOUNDS HRH3, HRH1, HRH4 MTNR1A 132/4885MTNR1B 107/4885L3MBTL1 3984/4885
US-20100240648-A1 HEXAHYDRO-PYRROLO-ISOQUINOLINE COMPOUNDS HRH3, HRH1, HRH4 MTNR1A 132/4885MTNR1B 107/4885L3MBTL1 3984/4885
US-20120321559-A1 HEXAHYDRO-PYRROLO-ISOQUINOLINE COMPOUNDS HRH3, HRH1, HRH4 MTNR1A 132/4885MTNR1B 107/4885L3MBTL1 3984/4885

“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.