SCHEMBL2136502

SCHEMBL2136502

CCc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)c3ccon3)C(=O)N2C1

nearest known ligand 0.44

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.40
▸ CTSB P07858 1/20 0.39
▸ ADRB3 P13945 1/20 0.38
▸ ADRA2B P18089 1/20 0.38
▸ ADRA2C P18825 1/20 0.38
▸ CTSS P25774 1/20 0.36

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
SCHEMBL2136496 1.00 CYP3A4 (0.40) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL2131012 0.94 CTSB (0.40) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL2131007 0.94 CTSB (0.40) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL2136531 0.93 CYP3A4 (0.47) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL2136523 0.93 CYP3A4 (0.47) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL2132976 0.93 CTSB (0.39) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL16512204 0.93 CTSB (0.39) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL2132970 0.93 CTSB (0.39) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL2131893 0.93 CTSB (0.39) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL2131887 0.93 CTSB (0.39) CYP3A4CTSBADRB3ADRA2BADRA2C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140287992-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ABBOTT LABORATORIES 2014-09-25 — — US claimed
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
EP-2576564-A2 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS Abbvie Inc. (US) 2013-04-10 — — EP disclosed
US-20120101031-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ENANTA PHARMACEUTICALS, INC. (US) 2012-04-26 — — US disclosed
WO-2011156337-A2 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ABBOTT LABORATORIES (US) 2011-12-15 — — 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-20120101031-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS TMPRSS15, PRSS1, SPINT2 CYP3A4 235/4885CTSB 65/4885ADRB3 3933/4885
US-20140287992-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS TMPRSS15, PRSS1, SPINT2 CYP3A4 235/4885CTSB 65/4885ADRB3 3933/4885

“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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