SCHEMBL4697597

SCHEMBL4697597

COc1cc(OC)c(SC(C)(C)CC(=O)N2CCC(C(=O)O)CC2)c(OC)c1

nearest known ligand 0.44

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.44
KMT2A Q03164 6/20 0.43
MEN1 O00255 4/20 0.41
POLB P06746 3/20 0.41
RXFP1 Q9HBX9 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
ALDH1A1 P00352 2/20 0.39
HSD11B1 P28845 1/20 0.39
FDFT1 P37268 1/20 0.38
EPHX2 P34913 1/20 0.38
ATM Q13315 1/20 0.38
STS P08842 1/20 0.37
IDE P14735 1/20 0.37

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
SCHEMBL4696776 0.87 ALDH1A1 (0.53) GAAKMT2AMEN1POLBL3MBTL1
SCHEMBL4754584 0.76 HSD17B10 (0.40) ALDH1A1
SCHEMBL4693654 0.74 CYP1A2 (0.47) GAAKMT2AMEN1POLBALDH1A1
SCHEMBL4693660 0.74 BDKRB1 (0.34) GAAKMT2AMEN1POLBRXFP1
SCHEMBL10090869 0.70 HSD11B1 (0.69) GAAKMT2APOLBALDH1A1HSD11B1
SCHEMBL6521740 0.69 LMNA (0.54) GAAPOLBL3MBTL1ALDH1A1
SCHEMBL12335217 0.65 LMNA (0.50) GAAKMT2AMEN1POLBL3MBTL1
SCHEMBL2607037 0.63 POLB (0.54) GAAKMT2APOLBL3MBTL1ALDH1A1
SCHEMBL19195080 0.63 L3MBTL1 (0.50) GAAPOLBL3MBTL1EPHX2
SCHEMBL10090854 0.63 OXTR (0.64) GAAKMT2AALDH1A1HSD11B1

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
EP-1109542-A4 NITROSATED AND NITROSYLATED ALPHA-ADRENERGIC RECEPTOR ANTAGONISTS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2008-03-26 EP disclosed
US-20050187222-A1 Nitrosated and nitrosylated alpha-adrenergic receptor antagonist compounds NITROMED, INC. (US) 2005-08-25 US disclosed
US-6469065-B1 COMPOUND THAT DONATES, TRANSFERS OR RELEASES NITRIC OXIDE, ELEVATES ENDOGENOUS LEVELS OF NITRIC OXIDE NITROMED, INC. 2002-10-22 US disclosed
US-20020143007-A1 Nitrosated and nitrosylated alpha-adrenergic receptor antagonists, compositions and methods of use GARVEY DAVID S (US) 2002-10-03 US disclosed
EP-1109542-A1 NITROSATED AND NITROSYLATED ALPHA-ADRENERGIC RECEPTOR ANTAGONISTS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2001-06-27 EP disclosed
WO-2000012075-A1 NITROSATED AND NITROSYLATED ALPHA-ADRENERGIC RECEPTOR ANTAGONISTS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2000-03-09 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-20050187222-A1 Nitrosated and nitrosylated alpha-adrenergic receptor antagonist compounds ADRB1, ADRB3, ADRA1D GAA 3121/4885KMT2A 3871/4885MEN1 3376/4885
US-20020143007-A1 Nitrosated and nitrosylated alpha-adrenergic receptor antagonists, compositions and methods of use ADRB1, ADRB3, ADRA1D GAA 2943/4885KMT2A 3878/4885MEN1 3390/4885

“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.