SCHEMBL5098339

SCHEMBL5098339

Nc1c(Br)cc(C(=O)[C@@H]2C[C@H]2C(=O)N2CCC(n3cc(-c4cccc(C(F)(F)F)c4)[nH]c3=O)CC2)cc1Br

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 1/20 0.38
CALCRL Q16602 9/20 0.37
CTSS P25774 1/20 0.37
DRD2 P14416 1/20 0.35
DRD4 P21917 1/20 0.35
DRD3 P35462 1/20 0.35
RPS6KB1 P23443 3/20 0.35
AKT1 P31749 2/20 0.35
RAMP1 O60894 2/20 0.35
TNKS O95271 1/20 0.34
MAP3K7 O43318 1/20 0.34
TAB1 Q15750 1/20 0.34
ACACB O00763 1/20 0.33
ACACA Q13085 1/20 0.33
GRIN1 Q05586 1/20 0.33
GRIN2B Q13224 1/20 0.33

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
SCHEMBL5098336 1.00 HSD11B1 (0.38) HSD11B1CALCRLCTSSDRD2DRD4
SCHEMBL5091122 0.89 CALCRL (0.38) CALCRLDRD2DRD4DRD3RAMP1
SCHEMBL5091123 0.89 CALCRL (0.38) CALCRLDRD2DRD4DRD3RAMP1
SCHEMBL5091185 0.89 DRD2 (0.46) CALCRLDRD2DRD4DRD3RAMP1
SCHEMBL5091183 0.89 DRD2 (0.46) CALCRLDRD2DRD4DRD3RAMP1
SCHEMBL5088963 0.88 DRD2 (0.39) CALCRLDRD2DRD4DRD3RAMP1
SCHEMBL5088970 0.88 DRD2 (0.39) CALCRLDRD2DRD4DRD3RAMP1
SCHEMBL5091154 0.87 CALCRL (0.43) HSD11B1CALCRLDRD2DRD4DRD3
SCHEMBL5091156 0.87 CALCRL (0.43) HSD11B1CALCRLDRD2DRD4DRD3
SCHEMBL5093923 0.85 CALCRL (0.36) HSD11B1CALCRLDRD2DRD4DRD3

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-7407963-B2 Cyclopropane CGRP antagonists, medicaments containing these compounds, and method for the production thereof BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2008-08-05 US claimed
EP-1228059-B1 NOVEL CYCLOPROPANES AS CGRP ANTAGONISTS, MEDICAMENTS CONTAINING SAID COMPOUNDS AND METHOD FOR THE PRODUCTION THEREOF BOEHRINGER INGELHEIM PHARMA (DE) 2005-08-03 EP claimed
US-7407963-B2 Cyclopropane CGRP antagonists, medicaments containing these compounds, and method for the production thereof BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2008-08-05 US disclosed
US-20050267137-A1 Cyclopropane CGRP antagonists, medicaments containing these compounds, and method for the production thereof BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-12-01 US disclosed
EP-1228059-B1 NOVEL CYCLOPROPANES AS CGRP ANTAGONISTS, MEDICAMENTS CONTAINING SAID COMPOUNDS AND METHOD FOR THE PRODUCTION THEREOF BOEHRINGER INGELHEIM PHARMA (DE) 2005-08-03 EP disclosed
US-20030139417-A1 Cyclopropane CGRP antagonists, medicaments containing these compounds, and method for the production thereof BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-07-24 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-20050267137-A1 Cyclopropane CGRP antagonists, medicaments containing these compounds, and method for the production thereof CALCRL, CALCA, CALCR HSD11B1 993/4885CALCRL 1/4885CTSS 768/4885
US-20030139417-A1 Cyclopropane CGRP antagonists, medicaments containing these compounds, and method for the production thereof CALCA, CALCRL, CALCB HSD11B1 842/4885CALCRL 2/4885CTSS 889/4885

“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.