SCHEMBL12618509

SCHEMBL12618509

COC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CN3C(=O)[C@@H](NC(=O)OC3CCCC3)CCCCC/C=C\[C@@H]1C2

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.38
▸ ADRA2B P18089 1/20 0.38
▸ ADRA2C P18825 1/20 0.38
▸ POLB P06746 4/20 0.37
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ MAPT P10636 2/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ NPC1 O15118 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ CCNA2 P20248 1/20 0.33
▸ CDK2 P24941 1/20 0.33
▸ NOTCH1 P46531 1/20 0.33
▸ PSEN1 P49768 1/20 0.33
▸ PSEN2 P49810 1/20 0.33
▸ CCNA1 P78396 1/20 0.33
▸ APH1B Q8WW43 1/20 0.33
▸ NCSTN Q92542 1/20 0.33
▸ APH1A Q96BI3 1/20 0.33
▸ PSENEN Q9NZ42 1/20 0.33
▸ CYP2C9 P11712 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
SCHEMBL12618491 1.00 ADRB3 (0.38) ADRB3ADRA2BADRA2CPOLBSMN1; SMN2
SCHEMBL2610949 0.83 SMN1; SMN2 (0.38) POLBSMN1; SMN2MAPTALDH1A1NPC1
SCHEMBL12618506 0.83 ADRB3 (0.39) ADRB3ADRA2BADRA2CCYP2C19
SCHEMBL12618519 0.81 ADRB3 (0.40) ADRB3ADRA2BADRA2C
SCHEMBL14015678 0.81 ADRB3 (0.39) ADRB3ADRA2BADRA2C
SCHEMBL12618503 0.81 ADRB3 (0.38) ADRB3ADRA2BADRA2C
SCHEMBL12792428 0.78 ADRB3 (0.40) ADRB3ADRA2BADRA2CPOLBSMN1; SMN2
SCHEMBL2132516 0.76 POLB (0.32) ADRB3ADRA2BADRA2CPOLBSMN1; SMN2
SCHEMBL2132521 0.76 POLB (0.32) ADRB3ADRA2BADRA2CPOLBSMN1; SMN2
SCHEMBL2130717 0.76 POLB (0.32) 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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7951773-B2 For treatment of hepatitis C BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-31 — — US disclosed
US-20080242835-A1 Ring-Closing Metathesis Process for the Preparation of Macrocyclic Peptides BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-10-02 — — 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-20080242835-A1 Ring-Closing Metathesis Process for the Preparation of Macrocyclic Peptides VIP, NGLY1, HPN ADRB3 4386/4885ADRA2B 4715/4885ADRA2C 4653/4885

“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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