SCHEMBL3965256

SCHEMBL3965256

CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(Br)c3)NC(=O)N3CCC(N4Cc5ccncc5NC4=O)CC3)CC2)CC1

nearest known ligand 0.56

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
CALCA P06881 2/20 0.56
CALCRL Q16602 18/20 0.56
RAMP1 O60894 2/20 0.56
CYP3A4 P08684 14/20 0.54

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
SCHEMBL3964801 0.90 CALCA (0.67) CALCACALCRLRAMP1CYP3A4
SCHEMBL3959682 0.88 CALCA (0.62) CALCACALCRLRAMP1CYP3A4
SCHEMBL3960063 0.86 CALCA (0.65) CALCACALCRLRAMP1CYP3A4
SCHEMBL3954225 0.86 CALCRL (0.69) CALCACALCRLCYP3A4
SCHEMBL3956601 0.85 CALCA (0.66) CALCACALCRLRAMP1CYP3A4
SCHEMBL6616553 0.85 CALCA (0.66) CALCACALCRLRAMP1CYP3A4
SCHEMBL3963316 0.85 CALCA (0.68) CALCACALCRLRAMP1CYP3A4
SCHEMBL3961003 0.85 CALCA (0.77) CALCACALCRLRAMP1CYP3A4
SCHEMBL3959330 0.84 CALCA (0.65) CALCACALCRLRAMP1CYP3A4
SCHEMBL3964304 0.84 CALCRL (0.66) CALCRLCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1440976-B1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production BOEHRINGER INGELHEIM PHARMA (DE) 2008-07-23 EP claimed
US-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2009-06-25 US disclosed
US-7498325-B2 Modified amino acids, pharmaceuticals containing these compounds and method for their production KARL THOMAS GMBH (DE) 2009-03-03 US disclosed
EP-1440976-B1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production BOEHRINGER INGELHEIM PHARMA (DE) 2008-07-23 EP disclosed
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2004-10-28 US disclosed
EP-1440976-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-07-28 EP disclosed
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production RUDOLF KLAUS (DE) 2003-04-10 US disclosed
US-6344449-B1 HEADACHE AND MORPHINE DEPENDENCE DR. KARL THOMAE GMBH (DE) 2002-02-05 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 (3 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-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, CHRM1, SRMS CALCA 544/4885CALCRL 255/4885RAMP1 354/4885
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 CALCA 463/4885CALCRL 276/4885RAMP1 434/4885
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS CALCA 536/4885CALCRL 364/4885RAMP1 459/4885

“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.