SCHEMBL4245388

SCHEMBL4245388

NC1CCCc2ccc(Cc3ccccc3)nc21

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 2/20 0.37
NOS3 P29474 1/20 0.36
NOS1 P29475 1/20 0.36
NOS2 P35228 1/20 0.36
ADORA2A P29274 1/20 0.36
ADORA1 P30542 1/20 0.36
HTR2B P41595 5/20 0.34
MCHR1 Q99705 1/20 0.34
ALDH1A1 P00352 1/20 0.34
HTR2C P28335 1/20 0.34
CCR2 P41597 1/20 0.33
LTA4H P09960 1/20 0.33
IRAK4 Q9NWZ3 1/20 0.33
NLRP3 Q96P20 1/20 0.33

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
SCHEMBL31380346 0.81 IRAK4 (0.35) MCHR1HTR2CIRAK4
SCHEMBL27602385 0.81 NQO1 (0.34) IRAK4
SCHEMBL31380381 0.80 IRAK4 (0.35) IRAK4
SCHEMBL4073537 0.79 ACHE (0.35) IRAK4
SCHEMBL31380323 0.78 LTA4H (0.37) LTA4HIRAK4
SCHEMBL31380415 0.77 BACE1 (0.40) IRAK4
SCHEMBL4760826 0.77 CXCR4 (0.49)
SCHEMBL3858516 0.77 CTSK (0.34) IRAK4
SCHEMBL31380312 0.76 MBOAT4 (0.33) ALDH1A1IRAK4
SCHEMBL31380309 0.76 CXCR4 (0.32) IRAK4

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
EP-1789045-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2007-05-30 EP claimed
WO-2006023400-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-03-02 WO claimed
EP-1799671-A4 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2009-06-10 EP disclosed
US-20070232615-A1 Chemical Compounds SMITHKLINE BEECHAM CORPORATION 2007-10-04 US disclosed
EP-1799671-A2 CHEMICAL COMPOUNDS SmithKline Beecham Corporation (US) 2007-06-27 EP disclosed
EP-1789045-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2007-05-30 EP disclosed
WO-2006026703-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-03-09 WO disclosed
WO-2006023400-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-03-02 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 (1 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-20070232615-A1 Chemical Compounds CXCR4, CCR5, CXCR3 HRH4 1325/4885NOS3 2549/4885NOS1 2708/4885

“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.