SCHEMBL4406581

SCHEMBL4406581

CCOC(=O)[C@H]1CN(C(=O)c2cncc(CCc3ccccc3)c2)CC[C@H]1c1cccc(C(N)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SLC18A2 Q05940 2/20 0.41
▸ NPC1 O15118 2/20 0.40
▸ CHRM2 P08172 2/20 0.39
▸ CHRM4 P08173 2/20 0.39
▸ CHRM5 P08912 2/20 0.39
▸ CHRM1 P11229 2/20 0.39
▸ CHRM3 P20309 2/20 0.39
▸ TSHR P16473 1/20 0.38
▸ MAPK1 P28482 1/20 0.38
▸ GAA P10253 1/20 0.38
▸ HSD17B10 Q99714 1/20 0.38
▸ TACR1 P25103 1/20 0.38
▸ MEN1 O00255 1/20 0.36
▸ POLB P06746 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ RAB9A P51151 1/20 0.36
▸ SLC6A3 Q01959 1/20 0.36
▸ ADRA1D P25100 1/20 0.35
▸ ADRA1A P35348 1/20 0.35
▸ ADRA1B P35368 1/20 0.35

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
SCHEMBL7015619 0.85 NPC1 (0.41) SLC18A2NPC1CHRM2CHRM4CHRM5
SCHEMBL4406579 0.85 NPC1 (0.41) SLC18A2NPC1CHRM2CHRM4CHRM5
SCHEMBL4406858 0.85 TACR1 (0.43) SLC18A2NPC1CHRM2CHRM4CHRM5
SCHEMBL6528978 0.85 NPC1 (0.45) SLC18A2NPC1CHRM2CHRM4CHRM5
SCHEMBL6485542 0.85 NPC1 (0.45) SLC18A2NPC1CHRM2CHRM4CHRM5
Hydrochloric Acid SCHEMBL6485538 0.85 NPC1 (0.45) SLC18A2NPC1CHRM2CHRM4CHRM5
Hydrochloric Acid SCHEMBL4405997 0.73 NPC1 (0.39) NPC1TSHRMAPK1GAAHSD17B10
SCHEMBL2242242 0.70 TACR1 (0.52) SLC18A2TACR1
SCHEMBL10183195 0.70 TACR1 (0.52) SLC18A2TACR1
SCHEMBL8264132 0.70 TACR1 (0.52) SLC18A2TACR1

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
EP-1296972-B1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS AVENTIS PHARMA INC (US) 2009-12-23 — — EP disclosed
US-6977263-B2 Chemical compounds AVENTIS PHARMACEUTICALS INC. (US) 2005-12-20 — — US disclosed
US-20050228018-A1 Chemical compounds AVENTIS PHARMACEUTICALS INC. (US) 2005-10-13 — — US disclosed
US-20030187020-A1 Chemical compounds AVENTISUB LLC 2003-10-02 — — US disclosed
EP-1296972-A1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS Aventis Pharmaceuticals Inc. (US) 2003-04-02 — — EP disclosed
WO-2001090101-A1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS AVENTIS PHARMACEUTICALS INC. (US) 2001-11-29 — — WO 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 (2 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-20050228018-A1 Chemical compounds CMA1, TPSB2, TPSG1 SLC18A2 971/4885NPC1 806/4885CHRM2 425/4885
US-20030187020-A1 Chemical compounds CMA1, TPSB2, TPSG1 SLC18A2 971/4885NPC1 806/4885CHRM2 425/4885

“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.

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