SCHEMBL13966705

SCHEMBL13966705

C=C(C)C(=O)OCC1CCC(COC(=O)Nc2ccc(Cc3ccc(NC(=O)OCC4CCC(COC(=O)C(=C)C)CC4)cc3)cc2)CC1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGIR P43119 1/20 0.49
BCHE P06276 8/20 0.46
ACHE P22303 5/20 0.46
MAOB P27338 5/20 0.46
TSHR P16473 3/20 0.46
ALDH1A1 P00352 3/20 0.46
NPC1 O15118 1/20 0.46
RAB9A P51151 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
MEN1 O00255 1/20 0.43
LMNA P02545 1/20 0.43
KMT2A Q03164 1/20 0.43
HPGD P15428 1/20 0.41
ALOX15 P16050 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
SAE1 Q9UBE0 1/20 0.39
UBA2 Q9UBT2 1/20 0.39
GLA P06280 1/20 0.39

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
SCHEMBL17342576 0.81 MGLL (0.54) PTGIRBCHEACHEMAOBTSHR
SCHEMBL13872034 0.81 TSHR (0.48) BCHETSHRALDH1A1NPC1RAB9A
SCHEMBL13976141 0.81 ALDH1A1 (0.48) PTGIRBCHEACHEMAOBTSHR
SCHEMBL13966701 0.81 PTGIR (0.50) PTGIRBCHEACHEMAOBTSHR
SCHEMBL13573741 0.79 RAB9A (0.47) BCHETSHRALDH1A1NPC1RAB9A
SCHEMBL16772692 0.79 PTGIR (0.48) PTGIRBCHEACHEMAOBTSHR
SCHEMBL13966787 0.79 PTGIR (0.46) PTGIRBCHEACHEMAOBTSHR
SCHEMBL25993799 0.78 NPC1 (0.49) TSHRALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL25993943 0.77 L3MBTL1 (0.49) TSHRALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL12407172 0.77 PTGIR (0.59) PTGIRBCHEACHEMAOBTSHR

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-9511004-B2 Dental material, dental material composition, dental restorative material, and cured product MITSUI CHEMICALS, INC. (JP) 2016-12-06 US disclosed
US-9511004-B2 Dental material, dental material composition, dental restorative material, and cured product MITSUI CHEMICALS, INC. (JP) 2016-12-06 US disclosed
US-9504632-B2 Compound, composition comprising the compound and cured product MITSUI CHEMICALS, INC. (JP) 2016-11-29 US disclosed
US-9504632-B2 Compound, composition comprising the compound and cured product MITSUI CHEMICALS, INC. (JP) 2016-11-29 US disclosed
US-20120296061-A1 NOVEL COMPOUND, COMPOSITION COMPRISING THE COMPOUND AND CURED PRODUCT MITSUI CHEMICALS, INC. (JP) 2012-11-22 US disclosed
US-20120296061-A1 NOVEL COMPOUND, COMPOSITION COMPRISING THE COMPOUND AND CURED PRODUCT MITSUI CHEMICALS, INC. (JP) 2012-11-22 US disclosed
US-20120296003-A1 DENTAL MATERIAL, DENTAL MATERIAL COMPOSITION, DENTAL RESTORATIVE MATERIAL, AND CURED PRODUCT MITSUI CHEMICALS, INC (JP) 2012-11-22 US disclosed
US-20120296003-A1 DENTAL MATERIAL, DENTAL MATERIAL COMPOSITION, DENTAL RESTORATIVE MATERIAL, AND CURED PRODUCT MITSUI CHEMICALS, INC (JP) 2012-11-22 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-20120296061-A1 NOVEL COMPOUND, COMPOSITION COMPRISING THE COMPOUND AND CURED PRODUCT GGPS1, FDFT1, FDPS PTGIR 752/4885BCHE 1803/4885ACHE 1007/4885
US-20120296003-A1 DENTAL MATERIAL, DENTAL MATERIAL COMPOSITION, DENTAL RESTORATIVE MATERIAL, AND CURED PRODUCT CAD, SEM1, REV1 PTGIR 1342/4885BCHE 4225/4885ACHE 3875/4885

“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.