Sugi Predict

Sugi Predict / Compounds / SCHEMBL734822

SCHEMBL734822

SCHEMBL734822

C[C@H]1C(=O)N(CCCN2CCC3(CC3)[C@H](O)C2)CCN1c1ccc(Cl)c(OC(F)(F)F)c1

nearest known ligand 0.34

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ LIPE Q05469 2/20 0.34
▸ NOTUM Q6P988 1/20 0.34
▸ HTR2A P28223 1/20 0.34
▸ HTR2C P28335 1/20 0.34
▸ HTR2B P41595 1/20 0.34
▸ CCR1 P32246 3/20 0.33
▸ ADAMTS5 Q9UNA0 6/20 0.32
▸ MCHR1 Q99705 1/20 0.32
▸ FFAR4 Q5NUL3 1/20 0.32
▸ CHRM2 P08172 2/20 0.31
▸ CHRM5 P08912 1/20 0.31
▸ MMP2 P08253 1/20 0.30
▸ MMP14 P50281 1/20 0.30
▸ ADAMTS4 O75173 1/20 0.30
▸ CYP2D6 P10635 1/20 0.30
▸ CYP2C19 P33261 1/20 0.30
▸ IDH1 O75874 1/20 0.30

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
SCHEMBL734823 1.00 LIPE (0.34) LIPENOTUMHTR2AHTR2CHTR2B
SCHEMBL734786 0.92 LIPE (0.34) LIPEMCHR1CHRM2CHRM5
SCHEMBL734896 0.92 LIPE (0.34) LIPEMCHR1CHRM2CHRM5
SCHEMBL734787 0.92 LIPE (0.34) LIPEMCHR1CHRM2CHRM5
SCHEMBL734859 0.88 ADAMTS5 (0.41) NOTUMHTR2AHTR2CHTR2BADAMTS5
SCHEMBL734858 0.88 ADAMTS5 (0.41) NOTUMHTR2AHTR2CHTR2BADAMTS5
SCHEMBL736702 0.88 ADAMTS5 (0.41) NOTUMHTR2AHTR2CHTR2BADAMTS5
SCHEMBL735228 0.88 ADAMTS5 (0.41) NOTUMHTR2AHTR2CHTR2BADAMTS5
SCHEMBL1554960 0.88 ADAMTS5 (0.39) CCR1ADAMTS5MMP2MMP14ADAMTS4
SCHEMBL1555506 0.88 ADAMTS5 (0.39) CCR1ADAMTS5MMP2MMP14ADAMTS4

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8138175-B2 Heterocyclyl compounds HOFFMANN-LA ROCHE INC. (US) 2012-03-20 — — US disclosed
US-8138175-B2 Heterocyclyl compounds HOFFMANN-LA ROCHE INC. (US) 2012-03-20 — — US disclosed
US-8138175-B2 Heterocyclyl compounds HOFFMANN-LA ROCHE INC. (US) 2012-03-20 — — US disclosed
EP-2321285-A1 DIAZEPAN AND PIPERAZINE DERIVATIVES MODULATORS OF CHEMOKINE RECEPTORS F. Hoffmann-La Roche AG (CH) 2011-05-18 — — EP disclosed
WO-2010012619-A1 DIAZEPAN AND PIPERAZINE DERIVATIVES MODULATORS OF CHEMOKINE RECEPTORS F. HOFFMANN-LA ROCHE AG (CH) 2010-02-04 — — WO disclosed
WO-2010012619-A1 DIAZEPAN AND PIPERAZINE DERIVATIVES MODULATORS OF CHEMOKINE RECEPTORS F. HOFFMANN-LA ROCHE AG (CH) 2010-02-04 — — WO disclosed
US-20100022518-A1 NOVEL HETEROCYCLYL COMPOUNDS HOFFMANN-LA ROCHE, INC. 2010-01-28 — — US disclosed
US-20100022518-A1 NOVEL HETEROCYCLYL COMPOUNDS HOFFMANN-LA ROCHE, INC. 2010-01-28 — — US disclosed
US-20100022518-A1 NOVEL HETEROCYCLYL COMPOUNDS HOFFMANN-LA ROCHE, INC. 2010-01-28 — — 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-20100022518-A1 NOVEL HETEROCYCLYL COMPOUNDS CCR2, CCR3, CCR5 LIPE 4795/4885NOTUM 4344/4885HTR2A 1246/4885

“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.