SCHEMBL22491391

SCHEMBL22491391

COc1cccc([C@@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 1/20 0.49
ALDH1A1 P00352 3/20 0.49
CYP2C9 P11712 1/20 0.48
NR3C2 P08235 3/20 0.47
MGLL Q99685 2/20 0.47
GAA P10253 1/20 0.46
THRB P10828 1/20 0.44
RAF1 P04049 1/20 0.44
BRAF P15056 1/20 0.44
POLB P06746 1/20 0.43
MAPT P10636 1/20 0.43
LMNA P02545 1/20 0.43
MAPK1 P28482 1/20 0.42

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
SCHEMBL29734553 1.00 TRPV1 (0.49) TRPV1ALDH1A1CYP2C9NR3C2MGLL
SCHEMBL29734488 1.00 TRPV1 (0.49) TRPV1ALDH1A1CYP2C9NR3C2MGLL
SCHEMBL22491414 1.00 TRPV1 (0.49) TRPV1ALDH1A1CYP2C9NR3C2MGLL
SCHEMBL22491418 1.00 TRPV1 (0.49) TRPV1ALDH1A1CYP2C9NR3C2MGLL
SCHEMBL29734535 1.00 TRPV1 (0.49) TRPV1ALDH1A1CYP2C9NR3C2MGLL
SCHEMBL22773241 0.94 MGLL (0.52) TRPV1ALDH1A1CYP2C9NR3C2MGLL
SCHEMBL29734412 0.94 MGLL (0.52) TRPV1ALDH1A1CYP2C9NR3C2MGLL
SCHEMBL22773203 0.94 MGLL (0.52) TRPV1ALDH1A1CYP2C9NR3C2MGLL
SCHEMBL22773202 0.94 MGLL (0.52) TRPV1ALDH1A1CYP2C9NR3C2MGLL
SCHEMBL29734538 0.94 MGLL (0.52) TRPV1ALDH1A1CYP2C9NR3C2MGLL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11420961-B2 Heterocyclic compounds HOFFMANN-LA ROCHE INC. (US) 2022-08-23 US claimed
EP-3717477-B1 NEW HETEROCYCLIC COMPOUNDS HOFFMANN LA ROCHE (CH) 2022-07-20 EP claimed
US-20200392125-A1 HETEROCYCLIC COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2020-12-17 US claimed
EP-3717477-A1 NEW HETEROCYCLIC COMPOUNDS H. Hoffnabb-La Roche Ag (CH) 2020-10-07 EP claimed
US-11420961-B2 Heterocyclic compounds HOFFMANN-LA ROCHE INC. (US) 2022-08-23 US disclosed
EP-3717477-B1 NEW HETEROCYCLIC COMPOUNDS HOFFMANN LA ROCHE (CH) 2022-07-20 EP disclosed
US-20200392125-A1 HETEROCYCLIC COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2020-12-17 US disclosed
US-20200392125-A1 HETEROCYCLIC COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2020-12-17 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 (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-11420961-B2 Heterocyclic compounds LPXN, MLX, CCNY TRPV1 3626/4885ALDH1A1 231/4885CYP2C9 13/4885
US-20200392125-A1 HETEROCYCLIC COMPOUNDS LPXN, MLX, CCNY TRPV1 3626/4885ALDH1A1 231/4885CYP2C9 13/4885

“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.