Sugi Predict

Sugi Predict / Compounds / SCHEMBL3857063

SCHEMBL3857063

SCHEMBL3857063

CC(CCN1CCCN(S(C)(=O)=O)CC1)(C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ FPR3 P25089 1/20 0.40
▸ FPR2 P25090 1/20 0.40
▸ EPHX2 P34913 3/20 0.40
▸ NR1H4 Q96RI1 2/20 0.40
▸ TRPV1 Q8NER1 1/20 0.40
▸ ALDH1A1 P00352 3/20 0.39
▸ KDM4E B2RXH2 1/20 0.39
▸ HRH3 Q9Y5N1 1/20 0.38
▸ POLB P06746 2/20 0.38
▸ CYP3A4 P08684 2/20 0.38
▸ CYP2D6 P10635 2/20 0.38
▸ CYP2C19 P33261 2/20 0.38
▸ SMN1; SMN2 Q16637 2/20 0.38
▸ NPSR1 Q6W5P4 2/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ TSHR P16473 1/20 0.38
▸ MAPT P10636 1/20 0.38
▸ TACR3 P29371 3/20 0.38
▸ TACR2 P21452 2/20 0.37

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
SCHEMBL3856595 0.97 EPHX2 (0.42) FPR3FPR2EPHX2NR1H4TRPV1
SCHEMBL3856956 0.92 ALDH1A1 (0.39) ALDH1A1POLBCYP3A4CYP2D6CYP2C19
SCHEMBL3638284 0.91 ALDH1A1 (0.48) ALDH1A1KDM4EHRH3POLBCYP3A4
SCHEMBL3668310 0.90 ENPP2 (0.43) EPHX2ALDH1A1KDM4EHRH3POLB
SCHEMBL3865223 0.88 MAPK14 (0.40) EPHX2ALDH1A1KDM4ETACR3TACR1
SCHEMBL3637285 0.88 ALDH1A1 (0.52) ALDH1A1KDM4EHRH3POLBCYP3A4
SCHEMBL3642568 0.87 TACR3 (0.40) ALDH1A1KDM4EHRH3POLBTACR3
SCHEMBL3864938 0.87 ALDH1A1 (0.43) ALDH1A1KDM4EPOLBCYP3A4CYP2D6
SCHEMBL3862648 0.87 TACR3 (0.40) ALDH1A1KDM4EPOLBCYP3A4CYP2D6
SCHEMBL3864259 0.87 CCR2 (0.47) ALDH1A1HRH3POLBMAPTTACR3

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 FPR3 593/4885FPR2 2217/4885EPHX2 3039/4885

“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.