SCHEMBL4290125

SCHEMBL4290125

Brc1ccc([C@@H]2CC[C@H]3CCCCN32)cc1

nearest known ligand 0.58

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 3/20 0.58
CYP19A1 P11511 2/20 0.41
CHRNA7 P36544 2/20 0.40
CYP2C9 P11712 4/20 0.40
CYP3A4 P08684 3/20 0.40
CYP2C19 P33261 3/20 0.40
TSHR P16473 2/20 0.40
MAPK1 P28482 2/20 0.40
LMNA P02545 1/20 0.40
ALOX15 P16050 1/20 0.40
CYP2D6 P10635 1/20 0.38
SLC6A2 P23975 1/20 0.36
SLC6A4 P31645 1/20 0.36
SLC6A3 Q01959 1/20 0.36
L3MBTL3 Q96JM7 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36

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
SCHEMBL7022067 1.00 HRH3 (0.58) HRH3CYP19A1CHRNA7CYP2C9CYP3A4
SCHEMBL4290121 1.00 HRH3 (0.58) HRH3CYP19A1CHRNA7CYP2C9CYP3A4
SCHEMBL4290117 1.00 HRH3 (0.58) HRH3CYP19A1CHRNA7CYP2C9CYP3A4
Hydrochloric Acid SCHEMBL10721752 0.98 HRH3 (0.57) HRH3CYP19A1CHRNA7CYP2C9CYP3A4
Hydrochloric Acid SCHEMBL4294092 0.98 HRH3 (0.57) HRH3CYP19A1CHRNA7CYP2C9CYP3A4
Hydrochloric Acid SCHEMBL10721758 0.98 HRH3 (0.57) HRH3CYP19A1CHRNA7CYP2C9CYP3A4
SCHEMBL4290379 0.93 HRH3 (0.51) HRH3CYP19A1CHRNA7CYP2C9CYP3A4
SCHEMBL9688425 0.88 TSHR (0.46) HRH3CYP19A1CHRNA7CYP2C9CYP3A4
SCHEMBL9688416 0.88 TSHR (0.46) HRH3CYP19A1CHRNA7CYP2C9CYP3A4
SCHEMBL4296694 0.88 TSHR (0.46) HRH3CYP19A1CHRNA7CYP2C9CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090263322-A1 OCTAHYDRO-INDOLIZINE AND QUINOLIZINE AND HEXAHYDRO-PYRROLIZINES APODACA RICHARD 2009-10-22 US disclosed
US-20090263322-A1 OCTAHYDRO-INDOLIZINE AND QUINOLIZINE AND HEXAHYDRO-PYRROLIZINES APODACA RICHARD 2009-10-22 US disclosed
US-20090263322-A1 OCTAHYDRO-INDOLIZINE AND QUINOLIZINE AND HEXAHYDRO-PYRROLIZINES APODACA RICHARD 2009-10-22 US disclosed
US-20050288323-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine APODACA RICHARD 2005-12-29 US disclosed
US-20040167336-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine APODACA RICHARD (US) 2004-08-26 US disclosed
EP-1326863-A2 OCTAHYDRO-INDOLIZINES AND QUINOLIZINES AND HEXAHYDRO-PYRROLIZINES Ortho-McNeil Pharmaceutical, Inc. (US) 2003-07-16 EP disclosed
US-20030013733-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine ORTHO MCNEIL PHARMACEUTICAL, INC. 2003-01-16 US disclosed
WO-2002024695-A2 OCTAHYDRO-INDOLIZINES AND QUINOLIZINES AND HEXAHYDRO-PYRROLIZINES ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2002-03-28 WO disclosed
EP-0241298-A2 3-diphenyl substituted octahydroindolizine analgesic compounds McNeilab, Inc. (US) 1987-10-14 EP disclosed
US-4683239-A 3-diphenyl substituted octahydroindolizine analgesic compounds MCNEILAB, INC. (US) 1987-07-28 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 (4 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-20050288323-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 HRH3 7/4885CYP19A1 1360/4885CHRNA7 339/4885
US-20030013733-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 HRH3 7/4885CYP19A1 1360/4885CHRNA7 339/4885
US-20040167336-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 HRH3 7/4885CYP19A1 1360/4885CHRNA7 339/4885
US-20090263322-A1 OCTAHYDRO-INDOLIZINE AND QUINOLIZINE AND HEXAHYDRO-PYRROLIZINES HRH4, HNMT, HRH1 HRH3 7/4885CYP19A1 1388/4885CHRNA7 306/4885

“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.