SCHEMBL6685799

SCHEMBL6685799

O=C(N[C@H](Cc1ccncc1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(n2cc(-c3cccc(C(F)(F)F)c3)[nH]c2=O)CC1

nearest known ligand 0.60

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 17/20 0.60
RAMP1 O60894 9/20 0.49
CALCA P06881 3/20 0.44
CYP3A4 P08684 1/20 0.42

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
SCHEMBL3961487 1.00 CALCRL (0.60) CALCRLRAMP1CALCACYP3A4
SCHEMBL3960339 0.85 CALCRL (0.85) CALCRLRAMP1CALCA
SCHEMBL6686441 0.85 CALCRL (0.85) CALCRLRAMP1CALCA
SCHEMBL3962596 0.83 CALCRL (0.82) CALCRLRAMP1CALCACYP3A4
SCHEMBL3959483 0.82 CALCRL (0.76) CALCRLRAMP1CALCACYP3A4
SCHEMBL3964663 0.81 CALCRL (0.73) CALCRLRAMP1CALCACYP3A4
SCHEMBL3961202 0.81 CALCRL (0.62) CALCRLRAMP1CALCACYP3A4
SCHEMBL3957902 0.81 CALCRL (0.62) CALCRLRAMP1CALCACYP3A4
SCHEMBL3959794 0.80 CALCRL (0.68) CALCRLRAMP1CALCACYP3A4
SCHEMBL3964429 0.80 CALCRL (0.54) CALCRLRAMP1CALCACYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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