SCHEMBL296934

SCHEMBL296934

COc1cccc(CN(C)C(=O)C(C)(CCN2CCC(NS(C)(=O)=O)CC2)c2ccc(Cl)c(Cl)c2)c1

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TACR3 P29371 5/20 0.52
TACR2 P21452 3/20 0.52
TACR1 P25103 3/20 0.52
SIGMAR1 Q99720 3/20 0.42
CCR3 P51677 1/20 0.40
KMT2A Q03164 1/20 0.39
USP2 O75604 1/20 0.38
DPP4 P27487 1/20 0.38
CHRM2 P08172 1/20 0.38
CHRM1 P11229 1/20 0.38
CHRM3 P20309 1/20 0.38
CCR4 P51679 1/20 0.37
CACNA1G O43497 1/20 0.37

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
SCHEMBL299938 0.91 TACR3 (0.57) TACR3TACR2TACR1SIGMAR1KMT2A
SCHEMBL296958 0.90 TACR3 (0.60) TACR3TACR2TACR1SIGMAR1CCR3
SCHEMBL296586 0.89 TACR3 (0.59) TACR3TACR2TACR1SIGMAR1
SCHEMBL296317 0.89 TACR3 (0.58) TACR3TACR2TACR1SIGMAR1
SCHEMBL296619 0.87 TACR3 (0.58) TACR3TACR2TACR1SIGMAR1CHRM1
SCHEMBL297667 0.87 TACR3 (0.59) TACR3TACR2TACR1SIGMAR1CCR3
SCHEMBL296701 0.86 TACR3 (0.56) TACR3TACR2TACR1SIGMAR1CCR3
SCHEMBL297970 0.85 TACR3 (0.61) TACR3TACR2TACR1SIGMAR1
SCHEMBL297936 0.85 TACR3 (0.68) TACR3TACR2TACR1KMT2A
SCHEMBL295700 0.84 TACR3 (0.72) TACR3TACR2TACR1SIGMAR1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2200982-B1 PIPERIDINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2012-03-14 EP disclosed
US-20110021565-A1 PIPERIDINE DERIVATIVES AS NK3 ANTAGONISTS KNUST HENNER 2011-01-27 US disclosed
US-20110021565-A1 PIPERIDINE DERIVATIVES AS NK3 ANTAGONISTS KNUST HENNER 2011-01-27 US disclosed
US-20110021565-A1 PIPERIDINE DERIVATIVES AS NK3 ANTAGONISTS KNUST HENNER 2011-01-27 US disclosed
US-20090076081-A1 PIPERIDINE DERIVATIVES AS NK3 ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2009-03-19 US disclosed
US-20090076081-A1 PIPERIDINE DERIVATIVES AS NK3 ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2009-03-19 US disclosed
US-20090076081-A1 PIPERIDINE DERIVATIVES AS NK3 ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2009-03-19 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-20090076081-A1 PIPERIDINE DERIVATIVES AS NK3 ANTAGONISTS DRD2, DRD3, OPRL1 TACR3 95/4885TACR2 21/4885TACR1 26/4885
US-20110021565-A1 PIPERIDINE DERIVATIVES AS NK3 ANTAGONISTS DRD2, DRD3, OPRL1 TACR3 95/4885TACR2 21/4885TACR1 26/4885

“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.