SCHEMBL10009404

SCHEMBL10009404

CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)c1cc(C)on1)C(=O)N1C[C@H](Oc3nc4ccccc4c4ccccc34)C[C@H]1C(=O)N2

nearest known ligand 0.43

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 0.35
▸ AR P10275 4/20 0.34
▸ CTSB P07858 1/20 0.34
▸ TSHR P16473 1/20 0.32
▸ SMN1; SMN2 Q16637 2/20 0.31
▸ NPSR1 Q6W5P4 1/20 0.31
▸ RIPK1 Q13546 1/20 0.31
▸ KDM4E B2RXH2 1/20 0.30
▸ ALDH1A1 P00352 1/20 0.30
▸ HPGD P15428 1/20 0.30
▸ MAPK1 P28482 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
SCHEMBL10009402 1.00 ADRB3 (0.43) ADRB3ADRA2BADRA2CCYP3A4AR
SCHEMBL13835571 0.95 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4AR
SCHEMBL13835568 0.95 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4AR
SCHEMBL10009401 0.94 ADRB3 (0.48) ADRB3ADRA2BADRA2CCYP3A4AR
SCHEMBL10009397 0.94 ADRB3 (0.48) ADRB3ADRA2BADRA2CCYP3A4AR
SCHEMBL10009046 0.93 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4AR
SCHEMBL10009041 0.93 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4AR
SCHEMBL10009043 0.93 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4AR
SCHEMBL9957724 0.90 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4CTSB
Hydrochloric Acid SCHEMBL3056439 0.90 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4CTSB

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
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
US-20120172291-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ABBVIE INC. 2012-07-05 — — 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 (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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