SCHEMBL5402231

SCHEMBL5402231

COc1cc([N+](=O)[O-])ccc1OCC(=O)N1C(C)CCC1C

nearest known ligand 0.69

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.54
▸ POLB P06746 1/20 0.54
▸ TSHR P16473 1/20 0.48
▸ HTT P42858 2/20 0.46
▸ PKM P14618 2/20 0.46
▸ KMT2A Q03164 4/20 0.46
▸ MEN1 O00255 2/20 0.46
▸ MAPK1 P28482 1/20 0.45
▸ NPSR1 Q6W5P4 1/20 0.44
▸ L3MBTL1 Q9Y468 1/20 0.44
▸ SMN1; SMN2 Q16637 1/20 0.44
▸ GAA P10253 1/20 0.44

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
SCHEMBL5378784 0.84 ALDH1A1 (0.49) ALDH1A1POLBHTTPKMKMT2A
SCHEMBL5388871 0.84 ALDH1A1 (0.53) ALDH1A1POLBKMT2AMAPK1NPSR1
SCHEMBL1928480 0.81 ALDH1A1 (0.63) ALDH1A1POLBKMT2AMEN1L3MBTL1
SCHEMBL5391758 0.81 ALDH1A1 (0.60) ALDH1A1POLBKMT2AMEN1L3MBTL1
SCHEMBL1578893 0.81 KMT2A (0.50) ALDH1A1HTTPKMKMT2AMEN1
SCHEMBL4025535 0.80 HPGD (0.52) ALDH1A1KMT2AMAPK1L3MBTL1SMN1; SMN2
SCHEMBL5381533 0.79 MAPT (0.49) ALDH1A1HTTPKMKMT2AMEN1
SCHEMBL1531280 0.79 PTGDR2 (0.63) ALDH1A1POLBHTTPKMKMT2A
SCHEMBL1531330 0.79 KMT2A (0.54) ALDH1A1POLBHTTPKMKMT2A
SCHEMBL18425852 0.78 ALDH1A1 (0.67) ALDH1A1POLBHTTPKMKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7220777-B2 Lactam derivatives as antagonists for human 11cby receptors SMITHKLINE BEECHAM P.L.C. (GB) 2007-05-22 — — US disclosed
EP-1436267-B1 LACTAM DERIVATIVES AS ANTAGONISTS FOR HUMAN 11CBY RECEPTORS SMITHKLINE BEECHAM PLC (GB) 2006-12-27 — — EP disclosed
US-20060287321-A1 Novel Lactam Derivatives SMITHKLINE BEECHAM P.L.C. (GB) 2006-12-21 — — US disclosed
US-20050059651-A1 Lactam derivatives as antagonists for human 11cby receptors SMITHKLINE BEECHAM P.L.C. (GB) 2005-03-17 — — US disclosed
EP-1436267-A1 LACTAM DERIVATIVES AS ANTAGONISTS FOR HUMAN 11CBY RECEPTORS SMITHKLINE BEECHAM PLC (GB) 2004-07-14 — — EP disclosed
WO-2003033480-A1 LACTAM DERIVATIVES AS ANTAGONISTS FOR HUMAN 11CBY RECEPTORS SMITHKLINE BEECHAM PLC (GB) 2003-04-24 — — 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-20050059651-A1 Lactam derivatives as antagonists for human 11cby receptors ADRB3, GPR3, ADRB1 ALDH1A1 2468/4885POLB 3020/4885TSHR 272/4885
US-20060287321-A1 Novel Lactam Derivatives MRPL21, PEPD, STS ALDH1A1 2328/4885POLB 3169/4885TSHR 4507/4885

“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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