SCHEMBL2800532

SCHEMBL2800532

O=C1CC(C(=O)O)C(C(=O)O)C(c2ccc(F)cc2)N1

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
LMNA P02545 4/20 0.37
ALDH1A1 P00352 3/20 0.37
TDP1 Q9NUW8 2/20 0.37
POLB P06746 1/20 0.37
GAA P10253 4/20 0.36
KDM4E B2RXH2 1/20 0.36
GSK3B P49841 1/20 0.35
BACE1 P56817 1/20 0.35
MMP1 P03956 1/20 0.34
MMP13 P45452 1/20 0.34
NOTUM Q6P988 1/20 0.33
TP53 P04637 1/20 0.33
MAPK1 P28482 1/20 0.33
HTT P42858 1/20 0.33
MAPT P10636 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
GRIK2 Q13002 1/20 0.33
PTGS2 P35354 1/20 0.33
SLC9A1 P19634 1/20 0.33

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
SCHEMBL29508338 0.89 TDP1 (0.40) LMNAALDH1A1TDP1POLBGAA
SCHEMBL21104519 0.89 TDP1 (0.40) LMNAALDH1A1TDP1POLBGAA
SCHEMBL21138531 0.89 TDP1 (0.40) LMNAALDH1A1TDP1POLBGAA
SCHEMBL21057907 0.89 TDP1 (0.40) LMNAALDH1A1TDP1POLBGAA
SCHEMBL13196704 0.81 SLC6A3 (0.45) LMNAALDH1A1TDP1
SCHEMBL13201164 0.81 SLC6A3 (0.45) LMNAALDH1A1TDP1
SCHEMBL21057760 0.75 RECQL (0.46) ALDH1A1POLB
SCHEMBL21057926 0.74 LMNA (0.40) LMNAALDH1A1GAAMAPTSMN1; SMN2
SCHEMBL21138517 0.74 LMNA (0.40) LMNAALDH1A1GAAMAPTSMN1; SMN2
SCHEMBL21057929 0.74 LMNA (0.40) LMNAALDH1A1GAAMAPTSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100197724-A1 6.5 -PYRROLOPIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS BAO JIANMING 2010-08-05 US disclosed
EP-2170064-A1 6.5-PYRROLOPIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS Merck Sharp & Dohme Corp. (US) 2010-04-07 EP disclosed
WO-2009002770-A1 6.5-PYRROLOPIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-12-31 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 (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-20100197724-A1 6.5 -PYRROLOPIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS TACR1, TACR2, HTR1D LMNA 3367/4885ALDH1A1 681/4885TDP1 1316/4885

“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.