SCHEMBL13976141

SCHEMBL13976141

C=C(C)C(=O)OCC1CCC(COC(=O)Nc2ccc(C)c(NC(=O)OCC3CCC(COC(=O)C(=C)C)CC3)c2)CC1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.48
LMNA P02545 1/20 0.48
MAPK1 P28482 1/20 0.48
TSHR P16473 2/20 0.43
NPC1 O15118 2/20 0.43
RAB9A P51151 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
PTGIR P43119 1/20 0.43
NLRP3 Q96P20 1/20 0.43
MGLL Q99685 2/20 0.40
HDAC2 Q92769 3/20 0.39
LDLR P01130 2/20 0.39
HDAC3 O15379 2/20 0.39
HDAC1 Q13547 2/20 0.39
RORC P51449 1/20 0.39
HPGD P15428 2/20 0.39
ALOX15 P16050 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
L3MBTL1 Q9Y468 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
SCHEMBL17346753 0.84 MGLL (0.55) ALDH1A1LMNAMAPK1TSHRNPC1
SCHEMBL13966760 0.84 ALDH1A1 (0.48) ALDH1A1LMNAMAPK1TSHRNPC1
SCHEMBL21675994 0.84 ALDH1A1 (0.48) ALDH1A1LMNAMAPK1TSHRNPC1
SCHEMBL9065835 0.83 LMNA (0.54) ALDH1A1LMNAMAPK1NPC1RAB9A
SCHEMBL13966705 0.81 PTGIR (0.49) ALDH1A1LMNATSHRNPC1RAB9A
SCHEMBL9696748 0.80 LMNA (0.51) ALDH1A1LMNAMAPK1NPC1RAB9A
SCHEMBL15071452 0.79 LMNA (0.49) ALDH1A1LMNAMAPK1NPC1RAB9A
SCHEMBL14085637 0.77 LMNA (0.48) ALDH1A1LMNAMAPK1NPC1RAB9A
SCHEMBL10083947 0.77 ALDH1A1 (0.57) ALDH1A1LMNAMAPK1NPC1RAB9A
SCHEMBL17123505 0.77 LMNA (0.50) ALDH1A1LMNAMAPK1TSHRNPC1

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 4 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-9504632-B2 Compound, composition comprising the compound and cured product MITSUI CHEMICALS, INC. (JP) 2016-11-29 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-20120296061-A1 NOVEL COMPOUND, COMPOSITION COMPRISING THE COMPOUND 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 ALDH1A1 916/4885LMNA 3306/4885MAPK1 3461/4885
US-20120296003-A1 DENTAL MATERIAL, DENTAL MATERIAL COMPOSITION, DENTAL RESTORATIVE MATERIAL, AND CURED PRODUCT CAD, SEM1, REV1 ALDH1A1 181/4885LMNA 2152/4885MAPK1 2163/4885

“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.