Sugi Predict

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SCHEMBL898786

SCHEMBL898786

COc1ccc(NC(C)=O)cc1-c1noc(C)c1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 3/20 0.51
▸ MAPK1 P28482 1/20 0.51
▸ ALDH1A1 P00352 4/20 0.47
▸ SMN1; SMN2 Q16637 2/20 0.47
▸ KDM4E B2RXH2 4/20 0.46
▸ LMNA P02545 5/20 0.46
▸ HTT P42858 2/20 0.45
▸ GAA P10253 1/20 0.44
▸ POLB P06746 1/20 0.43
▸ PTGS2 P35354 1/20 0.43
▸ KMT2A Q03164 3/20 0.42
▸ MEN1 O00255 2/20 0.42
▸ EPAS1 Q99814 1/20 0.41
▸ HIF1A Q16665 1/20 0.41
▸ HPGD P15428 1/20 0.41
▸ RECQL P46063 1/20 0.41
▸ TP53 P04637 1/20 0.41
▸ L3MBTL1 Q9Y468 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
SCHEMBL899528 0.89 TSHR (0.50) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL899631 0.87 TSHR (0.54) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL899616 0.86 TSHR (0.66) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL12542926 0.84 TSHR (0.51) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL899466 0.78 ALDH1A1 (0.62) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL903127 0.78 ALDH1A1 (0.56) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL903117 0.74 TSHR (0.38) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL899448 0.73 TSHR (0.51) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL470234 0.72 TSHR (0.65) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL10087686 0.71 TSHR (0.56) TSHRMAPK1ALDH1A1SMN1; SMN2KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2621920-A1 NOVEL PIPERAZINE ANALOGS WITH SUBSTITUTED HETEROARYL GROUPS AS BROAD-SPECTRUM INFLUENZA ANTIVIRALS Bristol-Myers Squibb Company (US) 2013-08-07 — — EP disclosed
US-20120245176-A1 NOVEL PIPERAZINE ANALOGS WITH SUBSTITUTED HETEROARYL GROUPS AS BROAD-SPECTRUM INFLUENZA ANTIVIRALS BRISTOL-MYERS SQUIBB COMPANY 2012-09-27 — — US disclosed
US-20120245176-A1 NOVEL PIPERAZINE ANALOGS WITH SUBSTITUTED HETEROARYL GROUPS AS BROAD-SPECTRUM INFLUENZA ANTIVIRALS BRISTOL-MYERS SQUIBB COMPANY 2012-09-27 — — US disclosed
US-20120245176-A1 NOVEL PIPERAZINE ANALOGS WITH SUBSTITUTED HETEROARYL GROUPS AS BROAD-SPECTRUM INFLUENZA ANTIVIRALS BRISTOL-MYERS SQUIBB COMPANY 2012-09-27 — — US disclosed
WO-2012044531-A1 NOVEL PIPERAZINE ANALOGS WITH SUBSTITUTED HETEROARYL GROUPS AS BROAD-SPECTRUM INFLUENZA ANTIVIRALS BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-05 — — 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-20120245176-A1 NOVEL PIPERAZINE ANALOGS WITH SUBSTITUTED HETEROARYL GROUPS AS BROAD-SPECTRUM INFLUENZA ANTIVIRALS ZC3HAV1, ZC3HAV1L, BAZ2A TSHR 526/4885MAPK1 3190/4885ALDH1A1 2107/4885

“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.