SCHEMBL4293418

SCHEMBL4293418

O=C1CC2CCCN2C(c2ccc(Br)cc2)C1

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.47
CYP2C9 P11712 4/20 0.43
CYP2C19 P33261 3/20 0.43
MAPK1 P28482 3/20 0.43
CYP2D6 P10635 1/20 0.43
CHRNA7 P36544 2/20 0.39
CYP3A4 P08684 3/20 0.39
LMNA P02545 1/20 0.39
ALOX15 P16050 1/20 0.39
HRH3 Q9Y5N1 3/20 0.38
CYP19A1 P11511 2/20 0.38
KMT2A Q03164 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
SCHEMBL9687368 1.00 TSHR (0.47) TSHRCYP2C9CYP2C19MAPK1CYP2D6
SCHEMBL13660514 0.84 CHRNB2 (0.49) CHRNA7LMNA
SCHEMBL9688416 0.82 TSHR (0.46) TSHRCYP2C9CYP2C19MAPK1CYP2D6
SCHEMBL4296694 0.82 TSHR (0.46) TSHRCYP2C9CYP2C19MAPK1CYP2D6
SCHEMBL9688425 0.82 TSHR (0.46) TSHRCYP2C9CYP2C19MAPK1CYP2D6
SCHEMBL13660580 0.81 ALDH1A1 (0.55) TSHR
SCHEMBL4290379 0.81 HRH3 (0.51) TSHRCYP2C9CYP2C19MAPK1CYP2D6
Hydrochloric Acid SCHEMBL9688480 0.81 CYP19A1 (0.47) TSHRCYP2C9CYP2C19MAPK1CYP2D6
SCHEMBL4290125 0.78 HRH3 (0.58) TSHRCYP2C9CYP2C19MAPK1CYP2D6
SCHEMBL4290121 0.78 HRH3 (0.58) TSHRCYP2C9CYP2C19MAPK1CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0237169-B1 5-SUBSTITUTED OCTAHYDROINDOLIZINE ANALGESICS COMPOUNDS AND 7-KETO INTERMEDIATES McNeilab, Inc. (US) 1992-07-08 EP claimed
EP-0237169-A1 5-Substituted octahydroindolizine analgesics compounds and 7-keto intermediates McNeilab, Inc. (US) 1987-09-16 EP claimed
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-0237169-B1 5-SUBSTITUTED OCTAHYDROINDOLIZINE ANALGESICS COMPOUNDS AND 7-KETO INTERMEDIATES McNeilab, Inc. (US) 1992-07-08 EP disclosed
EP-0237169-A1 5-Substituted octahydroindolizine analgesics compounds and 7-keto intermediates McNeilab, Inc. (US) 1987-09-16 EP disclosed
US-4689329-A 5-substituted octahydroindolizine analgesics compounds and 7-keto intermediates MCNEILAB, INC. (US) 1987-08-25 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 TSHR 2617/4885CYP2C9 937/4885CYP2C19 540/4885
US-20030013733-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 TSHR 2617/4885CYP2C9 937/4885CYP2C19 540/4885
US-20040167336-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 TSHR 2617/4885CYP2C9 937/4885CYP2C19 540/4885
US-20090263322-A1 OCTAHYDRO-INDOLIZINE AND QUINOLIZINE AND HEXAHYDRO-PYRROLIZINES HRH4, HNMT, HRH1 TSHR 2532/4885CYP2C9 946/4885CYP2C19 539/4885

“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.