Sugi Predict

Sugi Predict / Compounds / SCHEMBL388036

SCHEMBL388036

SCHEMBL388036

COC(=O)C(CC1CCCCC1)CC(O)S(=O)(=O)O.[NaH]

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ LTA4H P09960 1/20 0.35
▸ CTSK P43235 3/20 0.35
▸ CTSL P07711 2/20 0.34
▸ CTSB P07858 2/20 0.34
▸ CTSH P09668 2/20 0.34
▸ METAP2 P50579 1/20 0.34
▸ CPB2 Q96IY4 1/20 0.34
▸ TSHR P16473 1/20 0.33
▸ REN P00797 2/20 0.33
▸ MMP1 P03956 1/20 0.33
▸ MMP2 P08253 1/20 0.33
▸ MMP3 P08254 1/20 0.33
▸ MMP8 P22894 1/20 0.33
▸ MMP13 P45452 1/20 0.33
▸ ATM Q13315 1/20 0.33
▸ TP53 P04637 1/20 0.33

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
SCHEMBL3129997 0.99 ALDH1A1 (0.39) ALDH1A1KMT2ALTA4HCTSKCTSL
SCHEMBL3130298 0.99 ALDH1A1 (0.39) ALDH1A1KMT2ALTA4HCTSKCTSL
SCHEMBL388035 0.86 ALDH1A1 (0.38) ALDH1A1KMT2ALTA4HCTSKCTSL
SCHEMBL27817257 0.86 ALDH1A1 (0.38) ALDH1A1KMT2ALTA4HCTSKCTSL
SCHEMBL19179736 0.82 LTA4H (0.40) ALDH1A1KMT2ALTA4HCTSKCTSL
SCHEMBL19179737 0.82 LTA4H (0.40) ALDH1A1KMT2ALTA4HCTSKCTSL
SCHEMBL387235 0.78 ATM (0.44) ALDH1A1KMT2ACTSKCTSLCTSB
SCHEMBL392983 0.78 KMT2A (0.39) ALDH1A1KMT2ALTA4HCTSKCTSL
SCHEMBL392982 0.78 KMT2A (0.39) ALDH1A1KMT2ALTA4HCTSKCTSL
SCHEMBL392448 0.76 ATM (0.45) ALDH1A1KMT2ACTSKCTSLCTSB

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-20120088787-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2012-04-12 — — US disclosed
US-20120088834-A1 CRYSTALLINE FORMS OF A 3-CARBOXYPROPYL-AMINOTETRALIN COMPOUND 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-8101794-B2 Crystalline forms of a 3-carboxypropyl-aminotetralin compound THERAVANCE, INC. (US) 2012-01-24 — — US disclosed
EP-2376427-A1 CRYSTALLINE FORMS OF A 3-CARBOXYPROPYL-AMINOTETRALIN COMPOUND Theravance, Inc. (US) 2011-10-19 — — EP 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 (2 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-20120088787-A1 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRL1, OPRM1, OPRK1 ALDH1A1 601/4885KMT2A 2107/4885LTA4H 1258/4885
US-20120088834-A1 CRYSTALLINE FORMS OF A 3-CARBOXYPROPYL-AMINOTETRALIN COMPOUND OPRM1, OPRK1, OPRL1 ALDH1A1 1569/4885KMT2A 2248/4885LTA4H 1815/4885

“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.