Sugi Predict

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SCHEMBL3864197

SCHEMBL3864197

CN(Cc1ccc(-c2ccncc2)cc1)C(=O)C(C)(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ TACR3 P29371 5/20 0.51
▸ TACR2 P21452 4/20 0.51
▸ TACR1 P25103 4/20 0.51
▸ ALDH1A1 P00352 2/20 0.39
▸ KDM4E B2RXH2 1/20 0.39
▸ LSS P48449 2/20 0.39
▸ APAF1 O14727 1/20 0.37
▸ UBE2N P61088 1/20 0.37
▸ CCR5 P51681 5/20 0.36
▸ CYP17A1 P05093 1/20 0.34
▸ CYP21A2 P08686 1/20 0.34
▸ CYP11B1 P15538 1/20 0.34
▸ LMNA P02545 1/20 0.34
▸ GAA P10253 1/20 0.34
▸ HTT P42858 1/20 0.34
▸ POLB P06746 1/20 0.34

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
SCHEMBL3675780 0.97 TACR3 (0.48) TACR3TACR2TACR1ALDH1A1KDM4E
SCHEMBL3634137 0.90 TACR3 (0.59) TACR3TACR2TACR1ALDH1A1KDM4E
SCHEMBL3639148 0.90 TACR3 (0.57) TACR3TACR2TACR1ALDH1A1KDM4E
SCHEMBL3641736 0.89 TACR3 (0.54) TACR3TACR2TACR1ALDH1A1KDM4E
SCHEMBL3858008 0.88 TACR2 (0.48) TACR3TACR2TACR1
SCHEMBL3858012 0.88 TACR2 (0.48) TACR3TACR2TACR1
SCHEMBL3672595 0.87 TACR3 (0.56) TACR3TACR2TACR1ALDH1A1KDM4E
SCHEMBL297528 0.87 TACR3 (0.53) TACR3TACR2TACR1CCR5
SCHEMBL3641609 0.87 TACR3 (0.54) TACR3TACR2TACR1ALDH1A1KDM4E
SCHEMBL3675253 0.86 TACR3 (0.55) TACR3TACR2TACR1ALDH1A1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7592345-B2 Piperazine and [1,4]diazepan derivatives as NK antagonists HOFFMANN-LA ROCHE INC. (US) 2009-09-22 — — US disclosed
US-7592345-B2 Piperazine and [1,4]diazepan derivatives as NK antagonists HOFFMANN-LA ROCHE INC. (US) 2009-09-22 — — US disclosed
US-7592345-B2 Piperazine and [1,4]diazepan derivatives as NK antagonists HOFFMANN-LA ROCHE INC. (US) 2009-09-22 — — US disclosed
US-20080312216-A1 PIPERAZINE AND [1,4]DIAZEPAN DERIVATIVES AS NK ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2008-12-18 — — US disclosed
US-20080312216-A1 PIPERAZINE AND [1,4]DIAZEPAN DERIVATIVES AS NK ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2008-12-18 — — US disclosed
US-20080312216-A1 PIPERAZINE AND [1,4]DIAZEPAN DERIVATIVES AS NK ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2008-12-18 — — US disclosed
WO-2008151969-A1 PIPERAZINE AND [1,4] DIAZEPAN DERIVATIVES AS NK ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2008-12-18 — — 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-20080312216-A1 PIPERAZINE AND [1,4]DIAZEPAN DERIVATIVES AS NK ANTAGONISTS DRD3, KCND3, GRIN3A TACR3 107/4885TACR2 30/4885TACR1 21/4885

“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.