Sugi Predict

Sugi Predict / Compounds / SCHEMBL3856438

SCHEMBL3856438

SCHEMBL3856438

COc1cc(CN(C)C(=O)C(C)(CCN2CCN(S(C)(=O)=O)[C@@H](C)C2)c2ccc(Cl)c(Cl)c2)ccc1OC(F)F

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TACR3 P29371 5/20 0.47
▸ TACR2 P21452 3/20 0.47
▸ TACR1 P25103 3/20 0.47
▸ UTS2R Q9UKP6 3/20 0.35
▸ UBE2N P61088 1/20 0.35
▸ ALDH1A1 P00352 2/20 0.35
▸ SMN1; SMN2 Q16637 2/20 0.34
▸ HTT P42858 1/20 0.34
▸ RXFP1 Q9HBX9 1/20 0.34
▸ RAB9A P51151 2/20 0.34
▸ TDP1 Q9NUW8 2/20 0.34
▸ LMNA P02545 1/20 0.34
▸ TSHR P16473 1/20 0.34
▸ MAPK1 P28482 1/20 0.34
▸ CRHBP P24387 1/20 0.34
▸ CRHR2 Q13324 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ ATM Q13315 1/20 0.34
▸ KCNT1 Q5JUK3 1/20 0.34
▸ PTGDR2 Q9Y5Y4 1/20 0.33

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
SCHEMBL3856444 1.00 TACR3 (0.47) TACR3TACR2TACR1UTS2RUBE2N
SCHEMBL3865337 1.00 TACR3 (0.47) TACR3TACR2TACR1UTS2RUBE2N
SCHEMBL3858036 0.90 TACR3 (0.53) TACR3TACR2TACR1UTS2RALDH1A1
SCHEMBL3860735 0.90 TACR3 (0.53) TACR3TACR2TACR1UTS2RALDH1A1
SCHEMBL3858033 0.90 TACR3 (0.53) TACR3TACR2TACR1UTS2RALDH1A1
SCHEMBL3858239 0.89 TACR3 (0.50) TACR3TACR2TACR1UBE2NALDH1A1
SCHEMBL3642822 0.88 TACR2 (0.54) TACR3TACR2TACR1UBE2NALDH1A1
SCHEMBL3642849 0.88 TACR2 (0.54) TACR3TACR2TACR1UBE2NALDH1A1
SCHEMBL3642820 0.88 TACR2 (0.54) TACR3TACR2TACR1UBE2NALDH1A1
SCHEMBL3640738 0.87 TACR3 (0.48) TACR3TACR2TACR1UBE2NALDH1A1

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-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

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.