SCHEMBL3776385

SCHEMBL3776385

CCCCOc1ccc(OCC(OCC)OCC)cc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 4/20 0.48
NR5A1 Q13285 1/20 0.47
CYP3A4 P08684 2/20 0.46
CYP2D6 P10635 2/20 0.46
PLA2G4B P0C869 1/20 0.45
CA12 O43570 1/20 0.44
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
TSHR P16473 1/20 0.44
CA7 P43166 1/20 0.44
CA9 Q16790 1/20 0.44
SMN1; SMN2 Q16637 2/20 0.43
MAPK1 P28482 1/20 0.43
KDM4E B2RXH2 1/20 0.43
ALDH1A1 P00352 1/20 0.43
NQO1 P15559 1/20 0.43
SLC2A1 P11166 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP19A1 P11511 1/20 0.42
CYP2C9 P11712 1/20 0.42

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
SCHEMBL1602223 0.88 TSHR (0.47) LTA4HCYP2D6PLA2G4BTSHRSMN1; SMN2
SCHEMBL1603336 0.86 S1PR1 (0.46) CYP3A4CA1CA2SMN1; SMN2MAPK1
SCHEMBL17400969 0.86 NQO1 (0.61) LTA4HCA12CA1CA2TSHR
SCHEMBL8224347 0.85 LTA4H (0.48) LTA4HNR5A1CYP3A4CYP2D6PLA2G4B
SCHEMBL16519363 0.84 NQO1 (0.46) LTA4HCYP3A4CYP2D6TSHRKDM4E
SCHEMBL5779539 0.82 USP2 (0.45) CYP3A4CYP2D6TSHRSMN1; SMN2KDM4E
SCHEMBL1951190 0.82 CYP2C9 (0.50) CA12CA1CA2TSHRCA7
SCHEMBL8227407 0.81 NR5A1 (0.53) LTA4HNR5A1PLA2G4BTSHRSLC2A1
SCHEMBL8223217 0.81 LTA4H (0.42) LTA4HNR5A1CYP3A4CYP2D6CA12
SCHEMBL20539545 0.81 APP (0.44) LTA4HTSHRNQO1

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2364976-B1 S1P receptor modulating compounds and use thereof EPIX PHARM INC (US) 2014-10-08 EP disclosed
EP-2364976-A1 S1P receptor modulating compounds and use thereof EPIX Pharmaceuticals, Inc. (US) 2011-09-14 EP disclosed
US-20110212940-A1 S1P Receptor Modulating Compounds and Use Thereof EPIX PHARMACEUTICALS, INC. (US) 2011-09-01 US disclosed
US-20110212940-A1 S1P Receptor Modulating Compounds and Use Thereof EPIX PHARMACEUTICALS, INC. (US) 2011-09-01 US disclosed
US-7919519-B2 1-(4-(5-Phenylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acids; anticarcinogenic, antiinflammatory, antiarthritic, antidiabetic agents; transplant rejection, autoimmune diseases, lupus, multiple sclerosis, psoriasis, inflammatory bowel disease, Chron's disease EPIX PHARMACEUTICALS INC. (US) 2011-04-05 US disclosed
US-7919519-B2 1-(4-(5-Phenylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acids; anticarcinogenic, antiinflammatory, antiarthritic, antidiabetic agents; transplant rejection, autoimmune diseases, lupus, multiple sclerosis, psoriasis, inflammatory bowel disease, Chron's disease EPIX PHARMACEUTICALS INC. (US) 2011-04-05 US disclosed
US-20110059945-A1 S1P Receptor Modulating Compounds and Use Thereof EPIX PHARMACEUTICALS, INC. (US) 2011-03-10 US disclosed
US-20110059945-A1 S1P Receptor Modulating Compounds and Use Thereof EPIX PHARMACEUTICALS, INC. (US) 2011-03-10 US disclosed
US-7855193-B2 S1P receptor modulating compounds and use thereof EPIX PHARMACEUTICALS, INC. (US) 2010-12-21 US disclosed
US-7855193-B2 S1P receptor modulating compounds and use thereof EPIX PHARMACEUTICALS, INC. (US) 2010-12-21 US disclosed
US-20080064677-A9 S1P receptor modulating compounds and use thereof PREDIX PHARMACEUTICAL HOLDINGS 2008-03-13 US disclosed
US-20080064677-A9 S1P receptor modulating compounds and use thereof PREDIX PHARMACEUTICAL HOLDINGS 2008-03-13 US disclosed
US-20080027036-A1 S1P receptor modulating compounds and use thereof EPIX DELAWARE, INC. (US) 2008-01-31 US disclosed
US-20080027036-A1 S1P receptor modulating compounds and use thereof EPIX DELAWARE, INC. (US) 2008-01-31 US disclosed
US-20080027036-A1 S1P receptor modulating compounds and use thereof EPIX DELAWARE, INC. (US) 2008-01-31 US disclosed
WO-2007109334-A2 SIP RECEPTOR MODULATING COMPOUNDS AND USE THEREOF EPIX DELAWARE, INC. (US) 2007-09-27 WO disclosed
US-20070173487-A1 S1P receptor modulating compounds and use thereof PREDIX PHARMACEUTICAL HOLDINGS 2007-07-26 US disclosed
US-20070173487-A1 S1P receptor modulating compounds and use thereof PREDIX PHARMACEUTICAL HOLDINGS 2007-07-26 US disclosed
US-20070173487-A1 S1P receptor modulating compounds and use thereof PREDIX PHARMACEUTICAL HOLDINGS 2007-07-26 US disclosed
WO-2007061458-A2 S1P RECEPTOR MODULATING COMPOUNDS AND USE THEREOF EPIX DELAWARE, INC. (US) 2007-05-31 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 (5 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-20080027036-A1 S1P receptor modulating compounds and use thereof S1PR1, S1PR5, S1PR2 LTA4H 203/4885NR5A1 274/4885CYP3A4 2766/4885
US-20080064677-A9 S1P receptor modulating compounds and use thereof S1PR1, S1PR5, S1PR2 LTA4H 203/4885NR5A1 274/4885CYP3A4 2766/4885
US-20110212940-A1 S1P Receptor Modulating Compounds and Use Thereof S1PR1, S1PR5, S1PR2 LTA4H 203/4885NR5A1 274/4885CYP3A4 2766/4885
US-20110059945-A1 S1P Receptor Modulating Compounds and Use Thereof S1PR1, S1PR5, S1PR2 LTA4H 203/4885NR5A1 274/4885CYP3A4 2766/4885
US-20070173487-A1 S1P receptor modulating compounds and use thereof S1PR1, S1PR5, S1PR2 LTA4H 203/4885NR5A1 274/4885CYP3A4 2766/4885

“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.