SCHEMBL13509448

SCHEMBL13509448

COC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)O)nc4c(SC)cccc34)C[C@H]1C(=O)N2

nearest known ligand 0.57

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.57
▸ ADRA2B P18089 1/20 0.57
▸ ADRA2C P18825 1/20 0.57
▸ CTSB P07858 1/20 0.35
▸ CYP3A4 P08684 2/20 0.34
▸ CTSS P25774 1/20 0.33

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
SCHEMBL13509445 0.95 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13509450 0.93 ADRB3 (0.54) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL8293484 0.93 ADRB3 (0.60) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL8293665 0.92 ADRB3 (0.59) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL8293918 0.92 ADRB3 (0.59) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13509449 0.92 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13248829 0.91 ADRB3 (0.54) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13509474 0.90 ADRB3 (0.56) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13509455 0.90 ADRB3 (0.56) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL8292467 0.88 ADRB3 (0.71) ADRB3ADRA2BADRA2CCTSBCYP3A4

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
US-20100028300-A1 MACROCYCLIC PEPTIDES ACTIVE AGAINST THE HEPATITIS C VIRUS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-02-04 — — US disclosed
US-20100028300-A1 MACROCYCLIC PEPTIDES ACTIVE AGAINST THE HEPATITIS C VIRUS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-02-04 — — US disclosed
US-7642235-B2 Macrocyclic peptides active against the hepatitis C virus BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-01-05 — — US disclosed
US-7642235-B2 Macrocyclic peptides active against the hepatitis C virus BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-01-05 — — 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-20100028300-A1 MACROCYCLIC PEPTIDES ACTIVE AGAINST THE HEPATITIS C VIRUS CTRL, RPP30, RNASE1 ADRB3 4315/4885ADRA2B 4456/4885ADRA2C 4510/4885

“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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