Sugi Predict

Sugi Predict / Compounds / SCHEMBL3859992

SCHEMBL3859992

SCHEMBL3859992

COc1ccc(C(NC(=O)C(C)(CCN2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)c(Cl)c2)C2CC2)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TACR3 P29371 3/20 0.46
▸ LMNA P02545 2/20 0.44
▸ ALDH1A1 P00352 3/20 0.43
▸ SMN1; SMN2 Q16637 3/20 0.41
▸ POLB P06746 2/20 0.41
▸ CYP3A4 P08684 2/20 0.41
▸ CYP2D6 P10635 2/20 0.41
▸ CYP2C19 P33261 2/20 0.41
▸ NPSR1 Q6W5P4 2/20 0.41
▸ ALOX12 P18054 1/20 0.41
▸ TACR1 P25103 2/20 0.38
▸ HTR4 Q13639 1/20 0.38
▸ CCR2 P41597 2/20 0.38
▸ PDE2A O00408 2/20 0.38
▸ MAPT P10636 1/20 0.38
▸ RXFP1 Q9HBX9 1/20 0.38
▸ RORC P51449 1/20 0.38
▸ TACR2 P21452 1/20 0.38
▸ AKT1 P31749 1/20 0.37
▸ CYP1A2 P05177 1/20 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
SCHEMBL3862819 0.97 TACR3 (0.44) TACR3LMNAALDH1A1SMN1; SMN2POLB
SCHEMBL3637321 0.89 TACR3 (0.43) TACR3LMNAALDH1A1SMN1; SMN2POLB
SCHEMBL3643153 0.89 TACR3 (0.43) TACR3LMNAALDH1A1SMN1; SMN2POLB
SCHEMBL3637318 0.89 TACR3 (0.43) TACR3LMNAALDH1A1SMN1; SMN2POLB
SCHEMBL296931 0.89 TACR3 (0.47) TACR3LMNAALDH1A1TACR1CCR2
SCHEMBL12943039 0.84 TACR3 (0.41) TACR3LMNAALDH1A1SMN1; SMN2POLB
SCHEMBL923427 0.82 TACR3 (0.39) TACR3LMNATACR1CCR2PDE2A
SCHEMBL3639439 0.81 TACR3 (0.58) TACR3LMNAALDH1A1ALOX12TACR1
SCHEMBL3860674 0.81 TACR3 (0.58) TACR3LMNAALDH1A1ALOX12TACR1
SCHEMBL3858304 0.81 TACR3 (0.46) TACR3LMNAALDH1A1SMN1; SMN2ALOX12

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 107/4885LMNA 4076/4885ALDH1A1 449/4885

“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.