SCHEMBL3973101

SCHEMBL3973101

O=C(N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)OCC(F)(F)F

nearest known ligand 0.52

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.37
▸ ADRB3 P13945 1/20 0.37
▸ ADRA2B P18089 1/20 0.37
▸ ADRA2C P18825 1/20 0.37
▸ CYP3A4 P08684 2/20 0.35
▸ CTSS P25774 1/20 0.33
▸ MOGAT2 Q3SYC2 1/20 0.31

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
SCHEMBL8295397 1.00 CTSB (0.37) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL8278145 0.93 ADRB3 (0.39) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL8279917 0.93 CTSB (0.37) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL3975668 0.93 CTSB (0.37) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL3965631 0.93 ADRB3 (0.39) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL8278112 0.92 ADRB3 (0.42) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL3975300 0.92 ADRB3 (0.42) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL11975829 0.91 ADRB3 (0.42) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL11975832 0.91 ADRB3 (0.42) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL8278918 0.91 CYP3A4 (0.43) CTSBADRB3ADRA2BADRA2CCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090286843-A1 MACROCYCLIC COMPOUNDS AS INHIBITORS OF VIRAL REPLICATION HOFFMANN-LA ROCHE INC. 2009-11-19 — — US disclosed
US-20090111969-A1 MACROCYCLIC COMPOUNDS AS INHIBITORS OF VIRAL REPLICATION HOFFMANN-LA ROCHE INC. 2009-04-30 — — US disclosed
US-20090111982-A1 MACROCYCLIC COMPOUNDS AS INHIBITORS OF VIRAL REPLICATION HOFFMANN-LA ROCHE INC. 2009-04-30 — — US disclosed
US-20090105471-A1 MACROCYCLIC COMPOUNDS AS INHIBITORS OF VIRAL REPLICATION HOFFMANN-LA ROCHE INC. 2009-04-23 — — US disclosed
US-7491794-B2 Macrocyclic compounds as inhibitors of viral replication INTERMUNE, INC. (US) 2009-02-17 — — 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 (4 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-20090111982-A1 MACROCYCLIC COMPOUNDS AS INHIBITORS OF VIRAL REPLICATION EIF2AK2, HAVCR2, ZC3HAV1 CTSB 1317/4885ADRB3 4337/4885ADRA2B 4492/4885
US-20090286843-A1 MACROCYCLIC COMPOUNDS AS INHIBITORS OF VIRAL REPLICATION EIF2AK2, HAVCR2, ZC3HAV1 CTSB 1317/4885ADRB3 4337/4885ADRA2B 4492/4885
US-20090111969-A1 MACROCYCLIC COMPOUNDS AS INHIBITORS OF VIRAL REPLICATION EIF2AK2, HAVCR2, ZC3HAV1 CTSB 1317/4885ADRB3 4337/4885ADRA2B 4492/4885
US-20090105471-A1 MACROCYCLIC COMPOUNDS AS INHIBITORS OF VIRAL REPLICATION EIF2AK2, HAVCR2, ZC3HAV1 CTSB 1317/4885ADRB3 4337/4885ADRA2B 4492/4885

“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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