SCHEMBL2800422

SCHEMBL2800422

O=[N+]([O-])[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RORC P51449 3/20 0.46
SIGMAR1 Q99720 1/20 0.45
DPP4 P27487 1/20 0.44
TACR1 P25103 2/20 0.43
DRD2 P14416 1/20 0.43
DRD3 P35462 1/20 0.43
ALDH1A1 P00352 2/20 0.42
KDM4E B2RXH2 1/20 0.42
LMNA P02545 1/20 0.42
POLB P06746 1/20 0.42
MAPT P10636 1/20 0.42
MAPK1 P28482 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
CCR5 P51681 1/20 0.41
BCHE P06276 1/20 0.41
ACHE P22303 1/20 0.41
BACE1 P56817 1/20 0.41
HTT P42858 1/20 0.41

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
SCHEMBL1202867 1.00 RORC (0.46) RORCSIGMAR1DPP4TACR1DRD2
SCHEMBL2415820 1.00 RORC (0.46) RORCSIGMAR1DPP4TACR1DRD2
SCHEMBL1977480 1.00 RORC (0.46) RORCSIGMAR1DPP4TACR1DRD2
SCHEMBL1202864 1.00 RORC (0.46) RORCSIGMAR1DPP4TACR1DRD2
SCHEMBL16965290 0.92 CCR5 (0.48) RORCSIGMAR1DRD2DRD3ALDH1A1
SCHEMBL1202290 0.92 CCR5 (0.48) RORCSIGMAR1DRD2DRD3ALDH1A1
SCHEMBL1202294 0.92 CCR5 (0.48) RORCSIGMAR1DRD2DRD3ALDH1A1
SCHEMBL13229947 0.92 CCR5 (0.48) RORCSIGMAR1DRD2DRD3ALDH1A1
SCHEMBL5452656 0.88 RORC (0.61) RORCSIGMAR1DRD2DRD3ALDH1A1
SCHEMBL12390491 0.88 LMNA (0.47) RORCLMNAPOLBSMN1; SMN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2513052-B1 PYRROLIDINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2014-06-04 EP disclosed
US-8293770-B2 Pyrrolidine derivatives as NK-3 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2012-10-23 US disclosed
US-20100168088-A1 PYRROLIDINE DERIVATIVES AS NK-3 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2010-07-01 US disclosed
US-20100113424-A1 N-BENZYL PYRROLIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2010-05-06 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-20100168088-A1 PYRROLIDINE DERIVATIVES AS NK-3 RECEPTOR ANTAGONISTS OPRK1, OPRL1, OPRD1 RORC 806/4885SIGMAR1 91/4885DPP4 2359/4885
US-20100113424-A1 N-BENZYL PYRROLIDINE DERIVATIVES OPRK1, OPRD1, OPRL1 RORC 730/4885SIGMAR1 166/4885DPP4 2107/4885

“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.