SCHEMBL3410554

SCHEMBL3410554

COc1ccc2nccc(C[C@H](O)[C@H]3CC[C@H](NC(=O)OC(C)(C)C)CC3)c2c1

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 3/20 0.46
MTNR1B P49286 3/20 0.46
ROCK2 O75116 1/20 0.44
KCNH2 Q12809 1/20 0.42
SLC2A1 P11166 2/20 0.42
PIK3CA P42336 1/20 0.42
MTOR P42345 1/20 0.42
PRKDC P78527 1/20 0.42
JAK2 O60674 1/20 0.42
JAK1 P23458 1/20 0.42
BTK Q06187 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
SCHEMBL3376049 1.00 MTNR1A (0.46) MTNR1AMTNR1BROCK2KCNH2SLC2A1
SCHEMBL3376051 1.00 MTNR1A (0.46) MTNR1AMTNR1BROCK2KCNH2SLC2A1
SCHEMBL3410549 1.00 MTNR1A (0.46) MTNR1AMTNR1BROCK2KCNH2SLC2A1
SCHEMBL3375560 0.88 MTNR1B (0.50) MTNR1AMTNR1BPIK3CAMTORPRKDC
SCHEMBL3375559 0.88 MTNR1B (0.50) MTNR1AMTNR1BPIK3CAMTORPRKDC
SCHEMBL3374498 0.82 KCNH2 (0.44) MTNR1AMTNR1BKCNH2SLC2A1JAK2
SCHEMBL2537288 0.82 KCNH2 (0.44) MTNR1AMTNR1BKCNH2SLC2A1JAK2
SCHEMBL3374492 0.82 KCNH2 (0.44) MTNR1AMTNR1BKCNH2SLC2A1JAK2
SCHEMBL2537286 0.82 KCNH2 (0.44) MTNR1AMTNR1BKCNH2SLC2A1JAK2
SCHEMBL5777153 0.80 MTNR1A (0.46) MTNR1AMTNR1BKCNH2SLC2A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1987040-B1 ETHANOL OR 1,2-ETHANEDIOL CYCLOHEXYL ANTIBIOTIC DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2010-11-10 EP disclosed
US-7820655-B2 Ethanol or 1,2-ethanediol cyclohexyl antibiotic derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2010-10-26 US disclosed
US-20090005368-A1 such as 6-({trans-4-[(1R)-1-hydroxy-2-(3-methoxy-quinolin-5-yl)-ethyl]-cyclohexylamino}-methyl)-4H-pyrido[3,2-b][1,4]thiazin-3-one for treating infections from Streptococcus pneumoniae, Haemophilus influenzae, Moraxella, Staphylococcus, Enterococcus ACTELION PHARMACEUTICALS LTD. (CH) 2009-01-01 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-20090005368-A1 such as 6-({trans-4-[(1R)-1-hydroxy-2-(3-methoxy-quinolin-5-yl)-ethyl]-cyclohexylamino}-methyl)-4H-pyrido[3,2-b][1,4]thiazin-3-one for treating infections from Streptococcus pneumoniae, Haemophilus influenzae, Moraxella, Staphylococcus, Enterococcus RBPJ, RXRA, MRPL21 MTNR1A 50/4885MTNR1B 57/4885ROCK2 1404/4885

“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.