SCHEMBL10009466

SCHEMBL10009466

CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(=O)c3ccccc3)C[C@H]1C(=O)N2

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.43
▸ ADRA2B P18089 1/20 0.43
▸ ADRA2C P18825 1/20 0.43
▸ CYP3A4 P08684 2/20 0.36
▸ BACE1 P56817 2/20 0.33
▸ REN P00797 3/20 0.32
▸ PDE4B Q07343 1/20 0.32
▸ MAPT P10636 1/20 0.31
▸ SMN1; SMN2 Q16637 1/20 0.31
▸ POLB P06746 1/20 0.31
▸ HTT P42858 1/20 0.31
▸ KMT2A Q03164 1/20 0.30
▸ L3MBTL1 Q9Y468 1/20 0.30
▸ NPC1L1 Q9UHC9 1/20 0.30

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
SCHEMBL10009462 1.00 ADRB3 (0.43) ADRB3ADRA2BADRA2CCYP3A4BACE1
SCHEMBL12792428 0.91 ADRB3 (0.40) ADRB3ADRA2BADRA2CCYP3A4MAPT
SCHEMBL13059010 0.91 ADRB3 (0.43) ADRB3ADRA2BADRA2CCYP3A4
SCHEMBL3065116 0.90 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4BACE1
SCHEMBL3787948 0.89 ADRB3 (0.41) ADRB3ADRA2BADRA2CCYP3A4BACE1
SCHEMBL3787952 0.89 ADRB3 (0.41) ADRB3ADRA2BADRA2CCYP3A4BACE1
SCHEMBL3787944 0.89 ADRB3 (0.41) ADRB3ADRA2BADRA2CCYP3A4BACE1
SCHEMBL8243274 0.89 ADRB3 (0.44) ADRB3ADRA2BADRA2CCYP3A4BACE1
SCHEMBL7926483 0.89 ADRB3 (0.40) ADRB3ADRA2BADRA2CCYP3A4BACE1
SCHEMBL10010275 0.87 ADRB3 (0.34) ADRB3ADRA2BADRA2CBACE1REN

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150119319-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ABBVIE INC. 2015-04-30 — — US disclosed
US-8937041-B2 Macrocyclic hepatitis C serine protease inhibitors ABBVIE, INC. (US) 2015-01-20 — — US disclosed
EP-2658859-A2 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS Enanta Pharmaceuticals, Inc. (US) 2013-11-06 — — EP disclosed
US-20120172291-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ABBVIE INC. 2012-07-05 — — US disclosed
WO-2012092409-A2 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ENANTA PHARARMACEUTICALS, INC (US) 2012-07-05 — — WO 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 (2 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-20150119319-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS TMPRSS15, PRSS1, SPINT2 ADRB3 3516/4885ADRA2B 4329/4885ADRA2C 3375/4885
US-20120172291-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS TMPRSS15, PRSS1, SPINT2 ADRB3 3516/4885ADRA2B 4329/4885ADRA2C 3375/4885

“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.

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