SCHEMBL676260

SCHEMBL676260

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C]=O)C(C)C

nearest known ligand 0.54

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
EDNRA P25101 1/20 0.54
ERAP2 Q6P179 4/20 0.53
IL1RN P18510 3/20 0.52
ERAP1 Q9NZ08 2/20 0.52
BACE1 P56817 7/20 0.51
KISS1R Q969F8 3/20 0.51
BACE2 Q9Y5Z0 3/20 0.49
CTSB P07858 1/20 0.49
CTSK P43235 1/20 0.49
NPBWR1 P48145 2/20 0.47
MAGI3 Q5TCQ9 1/20 0.47
GLP1R P43220 1/20 0.47

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
SCHEMBL3218493 0.93 EDNRA (0.56) EDNRAERAP2IL1RNERAP1KISS1R
SCHEMBL30874380 0.92 EDNRA (0.58) EDNRAERAP2IL1RNERAP1BACE1
SCHEMBL30721568 0.91 EDNRA (0.60) EDNRAERAP2IL1RNERAP1BACE1
SCHEMBL2468359 0.90 GHSR (0.55) EDNRANPBWR1GLP1R
SCHEMBL30293823 0.89 EDNRA (0.60) EDNRAERAP2IL1RNERAP1BACE1
SCHEMBL2193967 0.89 BACE1 (0.51) EDNRAERAP2IL1RNERAP1BACE1
SCHEMBL30054135 0.88 EDNRA (0.58) EDNRAERAP2IL1RNERAP1BACE1
SCHEMBL16063027 0.87 GLP1R (0.55) EDNRAERAP2BACE1CTSBCTSK
SCHEMBL31098013 0.85 EDNRA (0.61) EDNRAERAP2IL1RNERAP1KISS1R
SCHEMBL29634678 0.85 GLP1R (0.59) BACE1KISS1RNPBWR1MAGI3GLP1R

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8541456-B2 Roflumilast for the treatment of diabetes mellitus type 2 TAKEDA GMBH (DE) 2013-09-24 US disclosed
US-20110269750-A1 ROFLUMILAST FOR THE TREATMENT OF DIABETES MELLITUS NYCOMED GMBH (DE) 2011-11-03 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 (1 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-20110269750-A1 ROFLUMILAST FOR THE TREATMENT OF DIABETES MELLITUS PPARD, PPARA, PPARG EDNRA 37/4885ERAP2 427/4885IL1RN 659/4885

“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.