SCHEMBL3311181

SCHEMBL3311181

Cc1cc(C[CH]C(=O)N2CCC(N3CCN(C(N)=O)CC3)CC2)cc(Br)c1Cl

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 2/20 0.36
L3MBTL3 Q96JM7 2/20 0.35
L3MBTL1 Q9Y468 2/20 0.35
CCR3 P51677 7/20 0.34
ACACB O00763 2/20 0.34
ACACA Q13085 2/20 0.34
GAA P10253 1/20 0.33
ALOX12 P18054 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
CHRM2 P08172 1/20 0.33
FNTA P49354 2/20 0.33
FNTB P49356 2/20 0.33
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
HRH3 Q9Y5N1 1/20 0.32
MBTD1 Q05BQ5 1/20 0.32
CHRM1 P11229 1/20 0.32

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
SCHEMBL4717935 1.00 CCR5 (0.36) CCR5L3MBTL3L3MBTL1CCR3ACACB
SCHEMBL4717841 0.86 CCR5 (0.39) CCR5L3MBTL3L3MBTL1CCR3ACACB
SCHEMBL5250813 0.86 CCR3 (0.38) CCR5L3MBTL3L3MBTL1CCR3ACACB
SCHEMBL4718312 0.86 CCR5 (0.39) CCR5L3MBTL3L3MBTL1CCR3ACACB
SCHEMBL4722465 0.84 CCR3 (0.41) CCR5L3MBTL3L3MBTL1CCR3ACACB
SCHEMBL3314680 0.84 CCR3 (0.41) CCR5L3MBTL3L3MBTL1CCR3ACACB
SCHEMBL3285188 0.82 CCR5 (0.41) CCR5L3MBTL3L3MBTL1CCR3ACACB
SCHEMBL3284870 0.82 CCR5 (0.41) CCR5L3MBTL3L3MBTL1CCR3ACACB
SCHEMBL4720815 0.79 L3MBTL3 (0.41) L3MBTL3L3MBTL1MBTD1
SCHEMBL5661018 0.78 ACACB (0.36) CCR5L3MBTL3L3MBTL1CCR3ACACB

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-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-06 US claimed
EP-1558600-B1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA (DE) 2008-05-07 EP claimed
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2006-04-13 US claimed
US-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-06 US disclosed
US-7595312-B2 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-09-29 US disclosed
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2006-04-13 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 (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-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA CCR5 690/4885L3MBTL3 4615/4885L3MBTL1 4511/4885
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA CCR5 690/4885L3MBTL3 4615/4885L3MBTL1 4511/4885

“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.