SCHEMBL12730845

SCHEMBL12730845

CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](C)C(=O)N1C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1C(=O)N2

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 2/20 0.37
▸ POLB P06746 3/20 0.37
▸ ADRB3 P13945 1/20 0.35
▸ ADRA2B P18089 1/20 0.35
▸ ADRA2C P18825 1/20 0.35
▸ ALDH1A1 P00352 2/20 0.35
▸ MAPT P10636 2/20 0.34
▸ CCNA2 P20248 1/20 0.34
▸ CDK2 P24941 1/20 0.34
▸ NOTCH1 P46531 1/20 0.34
▸ PSEN1 P49768 1/20 0.34
▸ PSEN2 P49810 1/20 0.34
▸ CCNA1 P78396 1/20 0.34
▸ APH1B Q8WW43 1/20 0.34
▸ NCSTN Q92542 1/20 0.34
▸ APH1A Q96BI3 1/20 0.34
▸ PSENEN Q9NZ42 1/20 0.34
▸ CASP3 P42574 2/20 0.33
▸ PTPN2 P17706 1/20 0.32
▸ PTPN1 P18031 1/20 0.32

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
SCHEMBL12792428 0.88 ADRB3 (0.40) SMN1; SMN2POLBADRB3ADRA2BADRA2C
SCHEMBL6760115 0.87 POLB (0.37) SMN1; SMN2POLBADRB3ADRA2BADRA2C
SCHEMBL2843889 0.87 POLB (0.37) SMN1; SMN2POLBADRB3ADRA2BADRA2C
SCHEMBL2610949 0.87 SMN1; SMN2 (0.38) SMN1; SMN2POLBALDH1A1MAPTCCNA2
SCHEMBL8238400 0.87 POLB (0.37) SMN1; SMN2POLBADRB3ADRA2BADRA2C
SCHEMBL2843887 0.87 POLB (0.37) SMN1; SMN2POLBADRB3ADRA2BADRA2C
SCHEMBL2131139 0.87 ALDH1A1 (0.36) SMN1; SMN2POLBADRB3ADRA2BADRA2C
SCHEMBL2131141 0.87 ALDH1A1 (0.36) SMN1; SMN2POLBADRB3ADRA2BADRA2C
SCHEMBL14020643 0.86 POLB (0.38) SMN1; SMN2POLBADRB3ADRA2BADRA2C
SCHEMBL2135272 0.86 ADRB3 (0.39) SMN1; SMN2POLBADRB3ADRA2BADRA2C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110081315-A1 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2011-04-07 — — 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 (1 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-20110081315-A1 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION EIF2AK2, HAVCR2, EIF4A2 SMN1; SMN2 3157/4885POLB 523/4885ADRB3 4633/4885

“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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