SCHEMBL3978210

SCHEMBL3978210

C=CCCOC(=O)C(CC)(CC)C(=O)O

nearest known ligand 0.33

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
THRB P10828 1/20 0.33
HPGD P15428 1/20 0.32
TSHR P16473 1/20 0.32
ALDH1A1 P00352 2/20 0.31
LMNA P02545 2/20 0.31
CYP1A2 P05177 1/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.30
LPAR2 Q9HBW0 1/20 0.30
LPAR3 Q9UBY5 1/20 0.30
PLA2G2C Q5R387 1/20 0.30

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
SCHEMBL3270982 0.81 TSHR (0.41) THRBTSHRALDH1A1LMNACYP1A2
SCHEMBL452622 0.79 HCAR2 (0.41) TSHRALDH1A1LMNACYP1A2CYP2C9
SCHEMBL11087650 0.78 ALDH1A1 (0.43) THRBTSHRALDH1A1LMNACYP1A2
SCHEMBL10228570 0.78 THRB (0.35) THRBHPGDTSHRALDH1A1LMNA
SCHEMBL455718 0.76 ALDH1A1 (0.48) HPGDTSHRALDH1A1LMNACYP1A2
SCHEMBL9065316 0.76 MEN1 (0.32) TSHR
SCHEMBL9065697 0.76 MEN1 (0.32) TSHR
SCHEMBL1748129 0.76 TSHR (0.36) TSHRALDH1A1L3MBTL1
SCHEMBL9065849 0.76 CHRM2 (0.34) TSHRALDH1A1LMNACYP1A2CYP2C9
SCHEMBL6451149 0.75 MEN1 (0.40) THRBTSHRALDH1A1LMNACYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2009052191-A1 INTERNALLY MASKED NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. (US) 2009-04-23 WO disclosed
US-20090099253-A1 Internally Masked Neopentyl Sulfonyl Ester Cyclization Release Prodrugs of Acamprosate, Compositions Thereof, and Methods of Use XENOPORT, INC. (US) 2009-04-16 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 (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-20090099253-A1 Internally Masked Neopentyl Sulfonyl Ester Cyclization Release Prodrugs of Acamprosate, Compositions Thereof, and Methods of Use SI, AASDHPPT, PSAP THRB 2615/4885HPGD 1838/4885TSHR 2722/4885

“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.