Sugi Predict

Sugi Predict / Compounds / SCHEMBL899448

SCHEMBL899448

SCHEMBL899448

COc1ccc(NC(=O)OC(C)(C)C)cc1-c1noc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1

nearest known ligand 0.60

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 3/20 0.51
▸ MAPK1 P28482 2/20 0.51
▸ ALDH1A1 P00352 9/20 0.44
▸ KDM4E B2RXH2 2/20 0.44
▸ GAA P10253 1/20 0.44
▸ SMN1; SMN2 Q16637 6/20 0.44
▸ LMNA P02545 5/20 0.44
▸ MAPT P10636 6/20 0.43
▸ NPY2R P49146 2/20 0.42
▸ HTT P42858 2/20 0.41
▸ MEN1 O00255 2/20 0.41
▸ KMT2A Q03164 2/20 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
SCHEMBL899837 0.85 TSHR (0.56) TSHRMAPK1ALDH1A1KDM4EGAA
SCHEMBL10082091 0.84 TSHR (0.68) TSHRMAPK1ALDH1A1KDM4EGAA
SCHEMBL27910273 0.81 TSHR (0.49) TSHRMAPK1ALDH1A1KDM4EGAA
SCHEMBL899570 0.78 LMNA (0.67) TSHRMAPK1ALDH1A1KDM4EGAA
SCHEMBL899823 0.78 TSHR (0.57) TSHRMAPK1ALDH1A1KDM4EGAA
SCHEMBL903134 0.78 TSHR (0.57) TSHRMAPK1ALDH1A1KDM4EGAA
SCHEMBL12691849 0.78 TSHR (0.70) TSHRMAPK1ALDH1A1KDM4EGAA
SCHEMBL12542926 0.77 TSHR (0.51) TSHRMAPK1ALDH1A1KDM4EGAA
SCHEMBL899632 0.77 LMNA (0.57) TSHRMAPK1ALDH1A1KDM4ESMN1; SMN2
SCHEMBL10082093 0.77 LMNA (0.57) TSHRMAPK1ALDH1A1KDM4ESMN1; 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 6 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
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.