SCHEMBL544786

SCHEMBL544786

CNC(=O)c1ccc(CC(OC)OC)c([N+](=O)[O-])c1

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.47
ALDH1A1 P00352 6/20 0.44
LMNA P02545 2/20 0.44
MAPT P10636 1/20 0.44
MAPK1 P28482 1/20 0.44
HTT P42858 1/20 0.44
HCAR3 P49019 3/20 0.43
TDP1 Q9NUW8 2/20 0.43
CYP3A4 P08684 1/20 0.43
TSHR P16473 1/20 0.43
KMT2A Q03164 3/20 0.42
MEN1 O00255 2/20 0.42
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
POLB P06746 1/20 0.41
SMN1; SMN2 Q16637 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
SCHEMBL544105 0.87 VCAM1 (0.54) PDK1ALDH1A1LMNAHTTKMT2A
SCHEMBL13841054 0.85 PDK1 (0.50) PDK1ALDH1A1LMNAMAPTMAPK1
SCHEMBL14428567 0.82 PDK1 (0.62) PDK1ALDH1A1LMNAMAPTMAPK1
SCHEMBL10078799 0.82 PDK1 (0.47) PDK1ALDH1A1LMNAMAPTMAPK1
SCHEMBL31495856 0.81 PDK1 (0.50) PDK1ALDH1A1LMNAMAPTMAPK1
SCHEMBL11321021 0.80 PDK1 (0.49) PDK1ALDH1A1LMNAMAPTHTT
SCHEMBL543700 0.79 SLC7A5 (0.44) ALDH1A1LMNAMAPTHTTTSHR
SCHEMBL17053413 0.78 PDK1 (0.45) PDK1ALDH1A1LMNAMAPTHTT
SCHEMBL22734863 0.76 CASP6 (0.62) ALDH1A1LMNAMAPTHTTHCAR3
SCHEMBL4099919 0.75 ALDH1A1 (0.69) ALDH1A1LMNAMAPTTDP1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8110688-B2 Method for producing indole derivative having piperidine ring EISAI R&D MANAGEMENT CO., LTD. (JP) 2012-02-07 US disclosed
US-8110688-B2 Method for producing indole derivative having piperidine ring EISAI R&D MANAGEMENT CO., LTD. (JP) 2012-02-07 US disclosed
EP-1880995-B1 METHOD FOR PRODUCING INDOLE DERIVATIVE HAVING PIPERIDINE RING EISAI R&D MAN CO LTD (JP) 2011-12-21 EP disclosed
US-20100197926-A1 METHOD FOR PRODUCING INDOLE DERIVATIVE HAVING PIPERIDINE RING EISAI R&D MANAGEMENT CO., LTD. (JP) 2010-08-05 US disclosed
US-20100197926-A1 METHOD FOR PRODUCING INDOLE DERIVATIVE HAVING PIPERIDINE RING EISAI R&D MANAGEMENT CO., LTD. (JP) 2010-08-05 US disclosed
EP-1880995-A1 METHOD FOR PRODUCING INDOLE DERIVATIVE HAVING PIPERIDINE RING Eisai R&D Management Co., Ltd. (JP) 2008-01-23 EP 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-20100197926-A1 METHOD FOR PRODUCING INDOLE DERIVATIVE HAVING PIPERIDINE RING IDO2, IDO1, TPH2 PDK1 504/4885ALDH1A1 25/4885LMNA 3226/4885

“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.