SCHEMBL3101778

SCHEMBL3101778

C=C(C(=O)OCc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)C(O)c1cccnc1

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
FAAH O00519 8/20 0.49
NPC1 O15118 1/20 0.45
TNF P01375 1/20 0.45
RAB9A P51151 1/20 0.45
NOD1 Q9Y239 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
FFAR1 O14842 1/20 0.45
CYP3A4 P08684 2/20 0.45
MAPK1 P28482 1/20 0.45
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 1/20 0.45
MGLL Q99685 6/20 0.44
MRGPRX4 Q96LA9 1/20 0.44
CYP2D6 P10635 1/20 0.43
GAA P10253 1/20 0.41
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
GPR132 Q9UNW8 1/20 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
SCHEMBL3111661 0.90 LIPE (0.47) NPC1TNFRAB9ANOD1L3MBTL1
SCHEMBL3103227 0.88 FAAH (0.47) FAAHGPR132
SCHEMBL4489548 0.85 MAPK1 (0.45) FAAHFFAR1MAPK1MGLLMRGPRX4
SCHEMBL4489606 0.84 MAPK1 (0.45) FAAHNPC1RAB9AL3MBTL1FFAR1
SCHEMBL3103497 0.84 RORC (0.45) FAAHRAB9AFFAR1MRGPRX4ALDH1A1
SCHEMBL3106146 0.84 FFAR1 (0.46) FFAR1
SCHEMBL3104042 0.84 KDM5A (0.44) FFAR1GPR132
SCHEMBL3109428 0.82 RORC (0.41) FAAHRAB9AFFAR1MRGPRX4ALDH1A1
SCHEMBL3109020 0.81 TRPV1 (0.45) FFAR1CYP3A4GPR132
SCHEMBL3105922 0.78 HTT (0.41) FAAHL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100273649-A1 Fungicidal Mixtures III BASF SE (DE) 2010-10-28 US claimed
EP-2219459-A2 FUNGICIDAL MIXTURES III BASF SE (DE) 2010-08-25 EP claimed
WO-2009063076-A2 FUNGICIDAL MIXTURES III BASF SE (DE) 2009-05-22 WO claimed
US-20100273649-A1 Fungicidal Mixtures III BASF SE (DE) 2010-10-28 US disclosed
EP-2219459-A2 FUNGICIDAL MIXTURES III BASF SE (DE) 2010-08-25 EP disclosed
US-7541472-B2 3-Aryl-3-hydroxy-2-methylenepropionic acid esters as fungicides CROPSOLUTION, INC. (US) 2009-06-02 US disclosed
US-7541472-B2 3-Aryl-3-hydroxy-2-methylenepropionic acid esters as fungicides CROPSOLUTION, INC. (US) 2009-06-02 US disclosed
US-7541472-B2 3-Aryl-3-hydroxy-2-methylenepropionic acid esters as fungicides CROPSOLUTION, INC. (US) 2009-06-02 US disclosed
WO-2009063076-A2 FUNGICIDAL MIXTURES III BASF SE (DE) 2009-05-22 WO disclosed
US-20060094739-A1 3-Aryl-3-hydroxy-2-methylenepropionic acid esters as fungicides ATP CAPITAL LP 2006-05-04 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 (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-20100273649-A1 Fungicidal Mixtures III CBR3, CBR1, NOX3 FAAH 1152/4885NPC1 993/4885TNF 3112/4885
US-20060094739-A1 3-Aryl-3-hydroxy-2-methylenepropionic acid esters as fungicides CYP51A1, DDT, CYP21A2 FAAH 300/4885NPC1 2050/4885TNF 4322/4885

“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.