SCHEMBL4552469

SCHEMBL4552469

CCCCCCCCc1ccc(-c2cn(CC(=O)OC(C)(C)C)nn2)cc1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 3/20 0.56
RAB9A P51151 3/20 0.56
MEN1 O00255 3/20 0.56
KMT2A Q03164 3/20 0.56
ATM Q13315 1/20 0.56
L3MBTL1 Q9Y468 2/20 0.52
S1PR1 P21453 4/20 0.48
S1PR3 Q99500 1/20 0.48
CA12 O43570 2/20 0.45
CA1 P00915 2/20 0.45
CA2 P00918 2/20 0.45
CA9 Q16790 2/20 0.45
PLA2G4A P47712 1/20 0.43

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
SCHEMBL14140577 1.00 NPC1 (0.56) NPC1RAB9AMEN1KMT2AATM
SCHEMBL4551880 0.84 MEN1 (0.65) NPC1RAB9AMEN1KMT2AATM
SCHEMBL27789357 0.76 MEN1 (0.48) NPC1RAB9AMEN1KMT2AATM
SCHEMBL28567227 0.72 NPC1 (0.62) NPC1RAB9AMEN1KMT2AATM
SCHEMBL460472 0.72 NPC1 (0.65) NPC1RAB9AMEN1KMT2AATM
SCHEMBL28591483 0.72 NPC1 (0.81) NPC1RAB9AMEN1KMT2AATM
SCHEMBL28572318 0.70 RAB9A (0.60) NPC1RAB9AMEN1KMT2AATM
SCHEMBL28561315 0.70 RAB9A (0.60) NPC1RAB9AMEN1KMT2AATM
SCHEMBL28561316 0.70 RAB9A (0.60) NPC1RAB9AMEN1KMT2AATM
SCHEMBL28561361 0.70 NPC1 (0.60) NPC1RAB9AMEN1KMT2AATM

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
US-8217027-B2 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBOTT LABORATORIES (US) 2012-07-10 US disclosed
US-8217027-B2 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBOTT LABORATORIES (US) 2012-07-10 US disclosed
CN-101610674-A Sphingosine-1-phosphate ester receptor stimulating agent and agonist compounds ABBOTT LAB (US) 2009-12-23 CN disclosed
EP-2120575-A1 SPHINGOSINE-1 -PHOSPHATE RECEPTOR AGONIST AND ANTAGONIST COMPOUNDS Abbott Laboratories (US) 2009-11-25 EP disclosed
US-20090029947-A1 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBVIE INC. 2009-01-29 US disclosed
US-20090029947-A1 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBVIE INC. 2009-01-29 US disclosed
WO-2008079382-A1 SPHINGOSINE-1 -PHOSPHATE RECEPTOR AGONIST AND ANTAGONIST COMPOUNDS ABBOTT LABORATORIES (US) 2008-07-03 WO disclosed
WO-2008079382-A1 SPHINGOSINE-1 -PHOSPHATE RECEPTOR AGONIST AND ANTAGONIST COMPOUNDS ABBOTT LABORATORIES (US) 2008-07-03 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-20090029947-A1 Sphingosine-1-phosphate receptor agonist and antagonist compounds S1PR1, S1PR3, S1PR5 NPC1 396/4885RAB9A 2935/4885MEN1 2011/4885

“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.