SCHEMBL870641

SCHEMBL870641

O=C(N[C@H]1CC[C@@H](n2c(=O)c3cc(F)cnc3n(Cc3ccc(F)cc3)c2=O)CC1)c1cn2ccccc2n1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.45
RAB9A P51151 1/20 0.45
CNR2 P34972 12/20 0.43
CNR1 P21554 10/20 0.43
TNKS O95271 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
TSHR P16473 1/20 0.43
CRHBP P24387 1/20 0.43
CRHR2 Q13324 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
KDM4E B2RXH2 1/20 0.41
HSD17B10 Q99714 1/20 0.41
PDE4B Q07343 2/20 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
SCHEMBL870642 1.00 NPC1 (0.45) NPC1RAB9ACNR2CNR1TNKS
SCHEMBL870724 0.87 TNKS (0.49) NPC1RAB9ACNR2CNR1TNKS
SCHEMBL869972 0.87 TNKS (0.49) NPC1RAB9ACNR2CNR1TNKS
SCHEMBL4107471 0.84 PDE4B (0.49) NPC1RAB9ATNKSSMN1; SMN2KDM4E
SCHEMBL4119273 0.84 TNKS (0.46) NPC1RAB9ACNR2TNKSSMN1; SMN2
SCHEMBL4119276 0.84 TNKS (0.46) NPC1RAB9ACNR2TNKSSMN1; SMN2
SCHEMBL4119280 0.84 TNKS (0.46) NPC1RAB9ACNR2TNKSSMN1; SMN2
SCHEMBL4107473 0.84 PDE4B (0.49) NPC1RAB9ATNKSSMN1; SMN2KDM4E
SCHEMBL4105931 0.84 TNKS (0.46) NPC1RAB9ACNR2TNKSSMN1; SMN2
SCHEMBL4105927 0.84 TNKS (0.46) NPC1RAB9ACNR2TNKSSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120077801-A1 Chemical Compounds 637 ALCON RESEARCH, LTD. 2012-03-29 US disclosed
US-20120077801-A1 Chemical Compounds 637 ALCON RESEARCH, LTD. 2012-03-29 US disclosed
US-20120077801-A1 Chemical Compounds 637 ALCON RESEARCH, LTD. 2012-03-29 US disclosed
US-20100204203-A1 Chemical Compounds 637: Pyridopyrimidinediones as PDE4 Inhibitors ALCON RESEARCH, LTD. 2010-08-12 US disclosed
US-20100204203-A1 Chemical Compounds 637: Pyridopyrimidinediones as PDE4 Inhibitors ALCON RESEARCH, LTD. 2010-08-12 US disclosed
US-20100204203-A1 Chemical Compounds 637: Pyridopyrimidinediones as PDE4 Inhibitors ALCON RESEARCH, LTD. 2010-08-12 US disclosed
US-20090124596-A1 Chemical Compounds 637 ALCON RESEARCH, LTD. 2009-05-14 US disclosed
US-20090124596-A1 Chemical Compounds 637 ALCON RESEARCH, LTD. 2009-05-14 US disclosed
US-20090124596-A1 Chemical Compounds 637 ALCON RESEARCH, LTD. 2009-05-14 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 (3 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-20120077801-A1 Chemical Compounds 637 PDE4A, PDE4B, PDE3B NPC1 2462/4885RAB9A 1736/4885CNR2 2229/4885
US-20090124596-A1 Chemical Compounds 637 PDE4A, PDE4B, PDE3B NPC1 2462/4885RAB9A 1736/4885CNR2 2229/4885
US-20100204203-A1 Chemical Compounds 637: Pyridopyrimidinediones as PDE4 Inhibitors PDE4A, PDE4B, PDE5A NPC1 3510/4885RAB9A 1730/4885CNR2 3682/4885

“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.