SCHEMBL2950004

SCHEMBL2950004

O=C(O)CCNCc1ccc2nc(-c3ccccc3F)oc2c1

nearest known ligand 0.56

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
VSIR Q9H7M9 8/20 0.56
S1PR1 P21453 4/20 0.47
S1PR3 Q99500 2/20 0.47
KDR P35968 2/20 0.47
TP53 P04637 2/20 0.47
THRB P10828 1/20 0.47
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
NPC1 O15118 3/20 0.46
RAB9A P51151 3/20 0.46
SMN1; SMN2 Q16637 3/20 0.46
ALDH1A1 P00352 2/20 0.46
POLB P06746 1/20 0.46
CTDSP1 Q9GZU7 1/20 0.46
PDCD1 Q15116 1/20 0.45
CD274 Q9NZQ7 1/20 0.45
MAPT P10636 2/20 0.45
KDM4E B2RXH2 1/20 0.45

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
SCHEMBL27659365 0.87 S1PR1 (0.56) VSIRS1PR1S1PR3ALDH1A1PDCD1
SCHEMBL2949787 0.85 S1PR1 (0.64) VSIRS1PR1S1PR3PDCD1CD274
SCHEMBL2945766 0.85 VSIR (0.62) VSIRS1PR1S1PR3PDCD1CD274
SCHEMBL2942671 0.83 HDAC6 (0.54) VSIRS1PR1S1PR3TP53SMN1; SMN2
SCHEMBL2942666 0.82 VSIR (0.67) VSIRS1PR1S1PR3TP53KMT2A
SCHEMBL2941914 0.79 S1PR1 (0.76) VSIRS1PR1S1PR3PDCD1CD274
SCHEMBL27638530 0.78 S1PR1 (0.48) VSIRS1PR1S1PR3NPC1RAB9A
SCHEMBL2945806 0.78 S1PR1 (0.72) VSIRS1PR1S1PR3
SCHEMBL27638528 0.78 S1PR1 (0.51) VSIRS1PR1S1PR3PDCD1CD274
SCHEMBL2949312 0.78 S1PR1 (0.55) VSIRS1PR1S1PR3PDCD1CD274

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7750021-B2 Immunosuppressant compounds and compositions IRM LLC (BM) 2010-07-06 US claimed
US-20090131400-A1 IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS IRM LLC (BM) 2009-05-21 US claimed
EP-1628967-A1 IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS IRM LLC (BM) 2006-03-01 EP claimed
US-20050014725-A1 Immunosuppressant compounds and compositions IRM LLC (BM) 2005-01-20 US claimed
WO-2005000833-A1 IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS IRM, LLC (BM) 2005-01-06 WO claimed
US-7750021-B2 Immunosuppressant compounds and compositions IRM LLC (BM) 2010-07-06 US disclosed
US-7750021-B2 Immunosuppressant compounds and compositions IRM LLC (BM) 2010-07-06 US disclosed
US-7750021-B2 Immunosuppressant compounds and compositions IRM LLC (BM) 2010-07-06 US disclosed
US-20090131400-A1 IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS IRM LLC (BM) 2009-05-21 US disclosed
US-20090131400-A1 IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS IRM LLC (BM) 2009-05-21 US disclosed
US-20090131400-A1 IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS IRM LLC (BM) 2009-05-21 US disclosed
US-7417065-B2 Immunosuppressant compounds and compositions IRM LLC (BM) 2008-08-26 US disclosed
US-7417065-B2 Immunosuppressant compounds and compositions IRM LLC (BM) 2008-08-26 US disclosed
US-7417065-B2 Immunosuppressant compounds and compositions IRM LLC (BM) 2008-08-26 US disclosed
EP-1628967-A1 IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS IRM LLC (BM) 2006-03-01 EP disclosed
US-20050014725-A1 Immunosuppressant compounds and compositions IRM LLC (BM) 2005-01-20 US disclosed
WO-2005000833-A1 IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS IRM, LLC (BM) 2005-01-06 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-20050014725-A1 Immunosuppressant compounds and compositions ICOS, EDNRA, NFATC1 VSIR 640/4885S1PR1 133/4885S1PR3 142/4885
US-20090131400-A1 IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS ICOS, EDNRA, NFATC1 VSIR 640/4885S1PR1 133/4885S1PR3 142/4885

“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.