SCHEMBL2135279

SCHEMBL2135279

CCOC(=O)[C@@]12CC1C=CCCCCC[C@H](NC(=O)c1cc(C)on1)C(=O)N1C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1C(=O)N2

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.39
▸ ADRA2B P18089 1/20 0.39
▸ ADRA2C P18825 1/20 0.39
▸ POLB P06746 2/20 0.31
▸ CYP3A4 P08684 1/20 0.30
▸ SMN1; SMN2 Q16637 2/20 0.30
▸ RAB9A P51151 2/20 0.30
▸ NPC1 O15118 1/20 0.30
▸ ALDH1A1 P00352 1/20 0.30
▸ CCNA2 P20248 1/20 0.30
▸ CDK2 P24941 1/20 0.30
▸ NOTCH1 P46531 1/20 0.30
▸ PSEN1 P49768 1/20 0.30
▸ PSEN2 P49810 1/20 0.30
▸ CCNA1 P78396 1/20 0.30
▸ APH1B Q8WW43 1/20 0.30
▸ NCSTN Q92542 1/20 0.30
▸ APH1A Q96BI3 1/20 0.30
▸ PSENEN Q9NZ42 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
SCHEMBL2135549 1.00 ADRB3 (0.39) ADRB3ADRA2BADRA2CPOLBCYP3A4
SCHEMBL2135543 1.00 ADRB3 (0.39) ADRB3ADRA2BADRA2CPOLBCYP3A4
SCHEMBL2135272 1.00 ADRB3 (0.39) ADRB3ADRA2BADRA2CPOLBCYP3A4
SCHEMBL12792428 0.87 ADRB3 (0.40) ADRB3ADRA2BADRA2CPOLBCYP3A4
SCHEMBL12730845 0.86 SMN1; SMN2 (0.37) ADRB3ADRA2BADRA2CPOLBCYP3A4
SCHEMBL2132282 0.84 ADRB3 (0.38) ADRB3ADRA2BADRA2CPOLBSMN1; SMN2
SCHEMBL2132277 0.84 ADRB3 (0.38) ADRB3ADRA2BADRA2CPOLBSMN1; SMN2
SCHEMBL10009402 0.81 ADRB3 (0.43) ADRB3ADRA2BADRA2CCYP3A4SMN1; SMN2
SCHEMBL10009404 0.81 ADRB3 (0.43) ADRB3ADRA2BADRA2CCYP3A4SMN1; SMN2
SCHEMBL8238400 0.80 POLB (0.37) ADRB3ADRA2BADRA2CPOLBSMN1; SMN2

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-9493506-B2 Macrocyclic hepatitis C serine protease inhibitors ABBVIE INC. (US) 2016-11-15 — — US disclosed
US-20140287992-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ABBOTT LABORATORIES 2014-09-25 — — US disclosed
US-8748374-B2 Macrocyclic hepatitis C serine protease inhibitors ABBVIE, INC. (US) 2014-06-10 — — US disclosed
US-20120101031-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ENANTA PHARMACEUTICALS, INC. (US) 2012-04-26 — — 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-20120101031-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS TMPRSS15, PRSS1, SPINT2 ADRB3 3933/4885ADRA2B 4558/4885ADRA2C 3776/4885
US-20140287992-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS TMPRSS15, PRSS1, SPINT2 ADRB3 3933/4885ADRA2B 4558/4885ADRA2C 3776/4885

“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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