SCHEMBL6876390

SCHEMBL6876390

COc1ccc2c(O[C@@H]3C[C@H]4C5=N[C@@]6(C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)C(=O)O5)cc(OC(C)C)nc2c1C

nearest known ligand 0.53

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.53
▸ ADRA2B P18089 1/20 0.53
▸ ADRA2C P18825 1/20 0.53
▸ CTSS P25774 1/20 0.37
▸ CYP3A4 P08684 2/20 0.34
▸ PDE4B Q07343 3/20 0.34
▸ CTSB P07858 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
SCHEMBL10060872 0.88 ADRB3 (0.67) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6877527 0.88 ADRB3 (0.67) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL10060874 0.88 ADRB3 (0.63) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL10060801 0.85 ADRB3 (0.58) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6874986 0.85 ADRB3 (0.58) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL10060798 0.84 ADRB3 (0.57) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6875218 0.84 ADRB3 (0.57) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL10157231 0.80 ADRB3 (0.68) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16508710 0.80 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL10157227 0.80 ADRB3 (0.61) ADRB3ADRA2BADRA2CCTSSCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120077737-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-03-29 — — US disclosed
US-20120077737-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-03-29 — — US disclosed
US-20110294778-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-12-01 — — US disclosed
US-20110294778-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-12-01 — — US disclosed
WO-2011063502-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-03 — — WO disclosed
WO-2011063501-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-03 — — 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-20110294778-A1 HEPATITIS C INHIBITOR COMPOUNDS ABCC1, CTRC, HAVCR2 ADRB3 3371/4885ADRA2B 2756/4885ADRA2C 2210/4885
US-20120077737-A1 HEPATITIS C INHIBITOR COMPOUNDS CTSC, HCCS, CTSZ ADRB3 4693/4885ADRA2B 4590/4885ADRA2C 4388/4885

“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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