Sugi Predict

Sugi Predict / Compounds / SCHEMBL4033386

SCHEMBL4033386

SCHEMBL4033386

CCc1ccc(C[C@@H](NC(=O)ON2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc1CC.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12

nearest known ligand 0.45

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CALCRL Q16602 19/20 0.45
▸ CYP3A4 P08684 14/20 0.45
▸ RAMP1 O60894 2/20 0.41

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
SCHEMBL4034523 1.00 CALCRL (0.45) CALCRLCYP3A4RAMP1
SCHEMBL3878863 0.93 CALCRL (0.46) CALCRLCYP3A4RAMP1
SCHEMBL3883686 0.93 CALCRL (0.46) CALCRLCYP3A4RAMP1
SCHEMBL3885446 0.93 CALCRL (0.50) CALCRLCYP3A4RAMP1
SCHEMBL3879129 0.93 CALCRL (0.50) CALCRLCYP3A4RAMP1
SCHEMBL4482981 0.92 CALCRL (0.54) CALCRLCYP3A4
SCHEMBL3995749 0.91 CALCRL (0.46) CALCRLCYP3A4RAMP1
SCHEMBL4033521 0.90 CYP3A4 (0.45) CALCRLCYP3A4RAMP1
Maleic Acid SCHEMBL3881521 0.89 CALCRL (0.47) CALCRLCYP3A4RAMP1
SCHEMBL6226852 0.88 CALCRL (0.53) CALCRLCYP3A4RAMP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2010513-A2 NOVEL CRYSTALLINE COMPOUNDS Boehringer Ingelheim International GmbH (DE) 2009-01-07 — — EP claimed
WO-2007118819-A2 NOVEL CRYSTALLINE COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-10-25 — — WO claimed
EP-2010513-A2 NOVEL CRYSTALLINE COMPOUNDS Boehringer Ingelheim International GmbH (DE) 2009-01-07 — — EP disclosed
WO-2007118819-A2 NOVEL CRYSTALLINE COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-10-25 — — WO disclosed