SCHEMBL489822

SCHEMBL489822

COC(=O)C(CC=O)CC(C)C

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MME P08473 2/20 0.45
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
BIRC2 Q13490 1/20 0.36
TAS1R3 Q7RTX0 3/20 0.35
TAS1R1 Q7RTX1 3/20 0.35
SMN1; SMN2 Q16637 1/20 0.34
SLC1A3 P43003 1/20 0.34
SLC1A2 P43004 1/20 0.34
KISS1R Q969F8 3/20 0.34
NOS3 P29474 1/20 0.34
NOS1 P29475 1/20 0.34
NOS2 P35228 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
SCHEMBL489820 1.00 MME (0.45) MMECA1CA2BIRC2TAS1R3
SCHEMBL490230 1.00 MME (0.45) MMECA1CA2BIRC2TAS1R3
SCHEMBL5124368 0.85 CA1 (0.43) MMECA1CA2SMN1; SMN2
SCHEMBL2979680 0.83 MME (0.53) MMECA1CA2BIRC2TAS1R3
SCHEMBL27163646 0.82 MME (0.44) MMECA1CA2BIRC2TAS1R3
SCHEMBL12159703 0.79 CA1 (0.53) CA1CA2BIRC2SMN1; SMN2
SCHEMBL812437 0.79 CA1 (0.39) MMECA1CA2SMN1; SMN2
SCHEMBL13885559 0.77 CA1 (0.55) MMECA1CA2BIRC2TAS1R3
SCHEMBL10196957 0.77 MME (0.57) MMECA1CA2BIRC2TAS1R3
SCHEMBL15140463 0.77 MME (0.57) MMECA1CA2BIRC2TAS1R3

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-8969370-B2 3-carboxypropyl-aminotetralin derivatives and related compounds as mu opioid receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-03-03 US disclosed
US-20140329845-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2014-11-06 US disclosed
US-8703791-B2 3-carboxypropyl-aminotetralin derivatives and related compounds as mu opioid receptor antagonists THERAVANCE, INC. (US) 2014-04-22 US disclosed
US-20140031380-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2014-01-30 US disclosed
US-8492399-B2 3-carboxypropyl-aminotetralin derivatives and related compounds as mu opioid receptor antagonists THERAVANCE, INC. (US) 2013-07-23 US disclosed
EP-2231585-B1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE INC (US) 2013-02-13 EP disclosed
US-20130035510-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2013-02-07 US disclosed
US-8318765-B2 3-carboxypropyl-aminotetralin derivatives and related compounds as mu opioid receptor antagonists THERAVANCE, INC. (US) 2012-11-27 US disclosed
US-20120088787-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2012-04-12 US disclosed
US-8106232-B2 3-carboxypropyl-aminotetralin derivatives and related compounds as mu opioid receptor antagonists THERAVANCE, INC. (US) 2012-01-31 US disclosed
US-20090149535-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE BIOPHARMA R&D IP, LLC 2009-06-11 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 (5 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-20130035510-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRL1, OPRM1, OPRK1 MME 1233/4885CA1 3459/4885CA2 1513/4885
US-20120088787-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRL1, OPRM1, OPRK1 MME 1233/4885CA1 3459/4885CA2 1513/4885
US-20090149535-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRL1, OPRM1, OPRK1 MME 1233/4885CA1 3459/4885CA2 1513/4885
US-20140329845-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRL1, OPRM1, OPRK1 MME 1233/4885CA1 3459/4885CA2 1513/4885
US-20140031380-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRL1, OPRM1, OPRK1 MME 1233/4885CA1 3459/4885CA2 1513/4885

“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.