SCHEMBL544067

SCHEMBL544067

CNC(=O)c1ccc(C=CN(C)C)c([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.48
MAPT P10636 5/20 0.48
PTGS2 P35354 1/20 0.47
BACE1 P56817 1/20 0.42
HCAR3 P49019 3/20 0.42
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
SMN1; SMN2 Q16637 3/20 0.41
RAB9A P51151 3/20 0.41
HTT P42858 3/20 0.41
NPC1 O15118 2/20 0.41
MAPK1 P28482 1/20 0.41
HSP90AA1 P07900 1/20 0.39
HPGD P15428 1/20 0.39
POLB P06746 1/20 0.39
CTDSP1 Q9GZU7 1/20 0.39
PRMT5 O14744 1/20 0.38
WDR77 Q9BQA1 1/20 0.38
TSHR P16473 1/20 0.38

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
SCHEMBL544066 1.00 ALDH1A1 (0.48) ALDH1A1MAPTPTGS2BACE1HCAR3
SCHEMBL3091095 0.85 HCAR3 (0.58) ALDH1A1MAPTPTGS2HCAR3TSHR
SCHEMBL192101 0.85 HCAR3 (0.58) ALDH1A1MAPTPTGS2HCAR3TSHR
SCHEMBL191305 0.84 VCAM1 (0.53) ALDH1A1MAPTPTGS2BACE1MEN1
SCHEMBL191304 0.84 VCAM1 (0.53) ALDH1A1MAPTPTGS2BACE1MEN1
SCHEMBL10078800 0.81 ALDH1A1 (0.47) ALDH1A1MAPTPTGS2BACE1HCAR3
SCHEMBL22734863 0.77 CASP6 (0.62) ALDH1A1MAPTHCAR3MEN1KMT2A
SCHEMBL7411665 0.76 PTGS2 (0.47) ALDH1A1MAPTPTGS2BACE1HCAR3
SCHEMBL7411663 0.76 PTGS2 (0.47) ALDH1A1MAPTPTGS2BACE1HCAR3
SCHEMBL8957884 0.76 ALDH1A1 (0.61) ALDH1A1MAPTPTGS2BACE1KMT2A

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
EP-1880995-B1 METHOD FOR PRODUCING INDOLE DERIVATIVE HAVING PIPERIDINE RING EISAI R&D MAN CO LTD (JP) 2011-12-21 EP disclosed
CN-101171249-B Process for preparing indole derivatives having piperidine ring EISAI R&D MAN CO LTD 2010-11-10 CN disclosed
US-20100197926-A1 METHOD FOR PRODUCING INDOLE DERIVATIVE HAVING PIPERIDINE RING EISAI R&D MANAGEMENT CO., LTD. (JP) 2010-08-05 US disclosed
CN-101171249-A Process for preparing indole derivatives having piperidine ring EISAI R&D MAN CO LTD (JP) 2008-04-30 CN 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 ALDH1A1 25/4885MAPT 2926/4885PTGS2 246/4885

“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.