SCHEMBL4535338

SCHEMBL4535338

CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C4=CC5(CC(O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 2/20 0.43
▸ ALOX15 P16050 2/20 0.43
▸ MAPT P10636 1/20 0.43
▸ POLB P06746 1/20 0.39
▸ PLA2G1B P04054 1/20 0.38
▸ MEN1 O00255 1/20 0.37
▸ NR1I2 O75469 1/20 0.37
▸ PGR P06401 1/20 0.37
▸ KMT2A Q03164 1/20 0.37
▸ PPARG P37231 2/20 0.36
▸ PPARD Q03181 2/20 0.36
▸ PPARA Q07869 2/20 0.36
▸ PTPN1 P18031 1/20 0.36
▸ LMNA P02545 2/20 0.35
▸ CYP3A4 P08684 2/20 0.35
▸ AR P10275 1/20 0.35
▸ TSHR P16473 1/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ USP2 O75604 1/20 0.35

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
Ergosterol Peroxide SCHEMBL4537649 0.69 PLA2G1B (0.46) ALDH1A1ALOX15MAPTPOLBPLA2G1B
Ergosterol Peroxide SCHEMBL3276091 0.69 PLA2G1B (0.46) ALDH1A1ALOX15MAPTPOLBPLA2G1B
Ergosterol Peroxide SCHEMBL19715992 0.69 PLA2G1B (0.46) ALDH1A1ALOX15MAPTPOLBPLA2G1B
Ergosterol Peroxide SCHEMBL14067806 0.69 PLA2G1B (0.46) ALDH1A1ALOX15MAPTPOLBPLA2G1B
Ergosterol Peroxide SCHEMBL3281353 0.69 PLA2G1B (0.46) ALDH1A1ALOX15MAPTPOLBPLA2G1B
Ergosterol Peroxide SCHEMBL17368944 0.69 PLA2G1B (0.46) ALDH1A1ALOX15MAPTPOLBPLA2G1B
SCHEMBL12961417 0.68 NPC1L1 (0.65) ALDH1A1ALOX15MAPTPOLBMEN1
SCHEMBL12931217 0.68 NPC1L1 (0.65) ALDH1A1ALOX15MAPTPOLBMEN1
SCHEMBL10260983 0.67 ALDH1A1 (0.45) ALDH1A1ALOX15MAPTPOLBMEN1
SCHEMBL26653619 0.67 ALDH1A1 (0.47) ALDH1A1ALOX15MAPTPOLBMEN1

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-20140349969-A1 COMPOUNDS AND METHODS FOR TREATING PAIN AKRON MOLECULES AG (AT) 2014-11-27 — — US disclosed
EP-2674161-A1 FMO3 inhibitors for treating pain Akron Molecules GmbH (AT) 2013-12-18 — — EP disclosed
US-20130252924-A1 Compounds and Methods for Treating Pain AKRON MOLECULES GMBH (AT) 2013-09-26 — — US disclosed
EP-2637649-A2 COMPOUNDS AND METHODS FOR TREATING PAIN Akron Molecules GmbH (AT) 2013-09-18 — — EP disclosed
WO-2012062925-A2 COMPOUNDS AND METHODS FOR TREATING PAIN AKRON MOLECULES GMBH (AT) 2012-05-18 — — WO 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-20140349969-A1 COMPOUNDS AND METHODS FOR TREATING PAIN TRPV1, ACHE, OPRL1 ALDH1A1 730/4885ALOX15 207/4885MAPT 898/4885
US-20130252924-A1 Compounds and Methods for Treating Pain TRPV1, ACHE, OPRL1 ALDH1A1 730/4885ALOX15 207/4885MAPT 898/4885

“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.

Send feedback