Sugi Predict

Sugi Predict / Compounds / SCHEMBL3856595

SCHEMBL3856595

SCHEMBL3856595

CC(CCN1CCN(S(C)(=O)=O)CC1)(C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ EPHX2 P34913 3/20 0.42
▸ NR1H4 Q96RI1 2/20 0.42
▸ TRPV1 Q8NER1 1/20 0.42
▸ ALDH1A1 P00352 3/20 0.41
▸ KDM4E B2RXH2 1/20 0.41
▸ MAPT P10636 1/20 0.39
▸ TACR3 P29371 2/20 0.39
▸ TACR2 P21452 1/20 0.39
▸ TACR1 P25103 1/20 0.39
▸ MMP1 P03956 1/20 0.39
▸ MMP2 P08253 1/20 0.39
▸ MMP9 P14780 1/20 0.39
▸ POLB P06746 3/20 0.39
▸ CYP3A4 P08684 1/20 0.39
▸ CYP2D6 P10635 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ NPSR1 Q6W5P4 1/20 0.39
▸ HTR2C P28335 1/20 0.38
▸ RPA1 P27694 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
SCHEMBL3857063 0.97 FPR3 (0.40) EPHX2NR1H4TRPV1ALDH1A1KDM4E
SCHEMBL3865223 0.91 MAPK14 (0.40) EPHX2ALDH1A1KDM4ETACR3TACR1
SCHEMBL3637285 0.91 ALDH1A1 (0.52) ALDH1A1KDM4ETACR3TACR2TACR1
SCHEMBL3862648 0.89 TACR3 (0.40) ALDH1A1KDM4EMAPTTACR3TACR2
SCHEMBL3635023 0.89 KMT2A (0.48) ALDH1A1KDM4ETACR3TACR2TACR1
SCHEMBL3639350 0.89 ENPP2 (0.45) EPHX2ALDH1A1KDM4ETACR3TACR2
SCHEMBL3856956 0.89 ALDH1A1 (0.39) ALDH1A1TACR3POLBCYP3A4CYP2D6
SCHEMBL3856732 0.88 EPHX2 (0.39) EPHX2NR1H4TRPV1MAPTTACR3
SCHEMBL3856740 0.88 EPHX2 (0.39) EPHX2NR1H4TRPV1MAPTTACR3
SCHEMBL3640299 0.88 EPHX2 (0.39) EPHX2NR1H4TRPV1MAPTTACR3

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 EPHX2 3039/4885NR1H4 546/4885TRPV1 154/4885

“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.