Sugi Predict

Sugi Predict / Compounds / SCHEMBL3864213

SCHEMBL3864213

SCHEMBL3864213

COc1cccc(CN(C)C(=O)C(C)(CCN2CCCN(S(C)(=O)=O)CC2)c2ccc(Cl)c(Cl)c2)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TACR3 P29371 4/20 0.48
▸ TACR2 P21452 3/20 0.48
▸ TACR1 P25103 3/20 0.48
▸ USP2 O75604 1/20 0.43
▸ CCR2 P41597 1/20 0.42
▸ SIGMAR1 Q99720 3/20 0.42
▸ TSHR P16473 2/20 0.41
▸ ALOX15 P16050 1/20 0.41
▸ APAF1 O14727 1/20 0.40
▸ UBE2N P61088 1/20 0.40
▸ ALDH1A1 P00352 2/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ POLB P06746 1/20 0.39
▸ CYP3A4 P08684 1/20 0.39
▸ CYP2D6 P10635 1/20 0.39
▸ CYP2C9 P11712 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ NPSR1 Q6W5P4 1/20 0.39
▸ OPRK1 P41145 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
SCHEMBL3636715 0.91 TACR2 (0.52) TACR3TACR2TACR1CCR2SIGMAR1
SCHEMBL3675253 0.90 TACR3 (0.55) TACR3TACR2TACR1CCR2SIGMAR1
SCHEMBL3639751 0.89 TACR3 (0.54) TACR3TACR2TACR1CCR2APAF1
SCHEMBL3666736 0.89 TACR3 (0.54) TACR3TACR2TACR1CCR2TSHR
SCHEMBL3856315 0.87 TACR3 (0.54) TACR3TACR2TACR1CCR2TSHR
SCHEMBL3638441 0.87 TACR3 (0.54) TACR3TACR2TACR1CCR2TSHR
SCHEMBL3641609 0.86 TACR3 (0.54) TACR3TACR2TACR1CCR2SIGMAR1
SCHEMBL3864946 0.86 TACR3 (0.57) TACR3TACR2TACR1CCR2APAF1
SCHEMBL3674120 0.86 TACR3 (0.51) TACR3TACR2TACR1CCR2SIGMAR1
SCHEMBL3858361 0.86 TACR3 (0.47) TACR3TACR2TACR1USP2CCR2

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.