SCHEMBL4780438

SCHEMBL4780438

Nc1cccc2c1CCN(CC1CC1)C2

nearest known ligand 0.53

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 3/20 0.53
DRD1 P21728 1/20 0.42
DRD5 P21918 1/20 0.42
DRD2 P14416 3/20 0.41
CD44 P16070 2/20 0.39
SIGMAR1 Q99720 3/20 0.39
AKR1C3 P42330 1/20 0.38
FAAH O00519 1/20 0.38

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
SCHEMBL31454369 0.82 CARM1 (0.52) HRH3DRD1DRD5DRD2
SCHEMBL6369712 0.80 HRH3 (0.54) HRH3CD44AKR1C3
Hydrochloric Acid SCHEMBL4512719 0.78 HRH3 (0.53) HRH3CD44AKR1C3
SCHEMBL38653916 0.77 DRD2 (0.59) HRH3DRD1DRD5DRD2
SCHEMBL7797939 0.77 HRH3 (0.46) HRH3CD44SIGMAR1
SCHEMBL17686976 0.76 HRH3 (0.36) HRH3DRD2
SCHEMBL16269331 0.76 CD44 (0.39) HRH3CD44AKR1C3
Bromide SCHEMBL11735060 0.76 HRH3 (0.45) HRH3DRD2CD44SIGMAR1
SCHEMBL16268875 0.76 HRH3 (0.42) HRH3DRD2SIGMAR1
SCHEMBL14272178 0.76 PNMT (0.50)

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
US-9920010-B2 CXCR7 receptor modulators IDORSIA PHARMACEUTICALS LTD (CH) 2018-03-20 US disclosed
EP-3004082-B1 CXCR7 RECEPTOR MODULATORS IDORSIA PHARMACEUTICALS LTD (CH) 2017-08-02 EP disclosed
US-20160107997-A1 CXCR7 RECEPTOR MODULATORS IDORSIA PHARMACEUTICALS LTD (CH) 2016-04-21 US disclosed
EP-3004082-A1 CXCR7 RECEPTOR MODULATORS Actelion Pharmaceuticals Ltd. (CH) 2016-04-13 EP disclosed
WO-2014191929-A1 CXCR7 RECEPTOR MODULATORS ACTELION PHARMACEUTICALS LTD (CH) 2014-12-04 WO disclosed
US-20080076924-A1 Piperazines as P2X7 antagonists ABBOTT LABORATORIES 2008-03-27 US disclosed
WO-2008005368-A2 PIPERAZINES AS P2X7 ANTAGONISTS ABBOTT LABORATORIES (US) 2008-01-10 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-20160107997-A1 CXCR7 RECEPTOR MODULATORS CXCR1, CXCR5, CXCR2 HRH3 246/4885DRD1 410/4885DRD5 907/4885
US-20080076924-A1 Piperazines as P2X7 antagonists P2RX7, P2RX1, P2RX2 HRH3 1026/4885DRD1 1653/4885DRD5 1381/4885

“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.