SCHEMBL636579

SCHEMBL636579

O=C(OC1CC(O)C(O)C1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.72

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 3/20 0.72
PTPN2 P17706 3/20 0.68
PTPN1 P18031 3/20 0.68
SMN1; SMN2 Q16637 1/20 0.62
MAPT P10636 2/20 0.54
ALDH1A1 P00352 2/20 0.54
CYP2C19 P33261 2/20 0.53
CYP2C9 P11712 1/20 0.53
CHRM2 P08172 1/20 0.52
CHRM4 P08173 1/20 0.52
CHRM1 P11229 1/20 0.52
CHRM3 P20309 1/20 0.52
MAPK1 P28482 1/20 0.50
PTPN6 P29350 2/20 0.49
PTPN11 Q06124 2/20 0.49
CES1 P23141 1/20 0.49
CA1 P00915 2/20 0.47
CA2 P00918 2/20 0.47
TDP1 Q9NUW8 1/20 0.47
PKM P14618 1/20 0.47

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
SCHEMBL636577 1.00 POLB (0.72) POLBPTPN2PTPN1SMN1; SMN2MAPT
SCHEMBL636578 1.00 POLB (0.72) POLBPTPN2PTPN1SMN1; SMN2MAPT
SCHEMBL16457010 1.00 POLB (0.72) POLBPTPN2PTPN1SMN1; SMN2MAPT
SCHEMBL8140569 0.88 PTPN2 (0.68) POLBPTPN2PTPN1SMN1; SMN2MAPT
SCHEMBL17883904 0.86 POLB (0.67) POLBPTPN2PTPN1SMN1; SMN2MAPT
SCHEMBL19239536 0.86 POLB (0.71) POLBPTPN2PTPN1SMN1; SMN2MAPT
SCHEMBL14353663 0.85 POLB (0.65) POLBPTPN2PTPN1SMN1; SMN2MAPT
SCHEMBL17338747 0.85 POLB (0.69) POLBPTPN2PTPN1SMN1; SMN2MAPT
SCHEMBL18725490 0.85 POLB (0.69) POLBPTPN2PTPN1SMN1; SMN2MAPT
SCHEMBL17338736 0.85 POLB (0.69) POLBPTPN2PTPN1SMN1; SMN2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2369924-B1 NITROOXY CYCLOALKANE DERIVATIVES MERCK SHARP & DOHME (US) 2014-11-26 EP disclosed
EP-2326652-B1 NITRO DERIVATIVES OF FURASEMIDE AND THEIR USE AS DIURETICS MERCK SHARP & DOHME (US) 2014-04-16 EP disclosed
US-8530521-B2 Nitrooxy cycloalkane derivatives MERCK SHARP & DOHME CORP. (US) 2013-09-10 US disclosed
US-8119806-B2 Cicletanine derivatives MERCK SHARP & DOHME CORP. (US) 2012-02-21 US disclosed
US-20110230532-A1 NITROOXY CYCLOALKANE DERIVATIVES MERCK SHARP & DOHME LLC 2011-09-22 US disclosed
EP-2326652-A1 NITRO DERIVATIVES OF FURASEMIDE AND THEIR USE AS DIURETICS Merck Sharp & Dohme Corp. (US) 2011-06-01 EP disclosed
WO-2010014516-A1 NITRO DERIVATIVES OF FURASEMIDE AND THEIR USE AS DIURETICS MERCK & CO., INC. (US) 2010-02-04 WO disclosed
US-20100029678-A1 DIURETICS MERCK SHARP & DOHME CORP. 2010-02-04 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 (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-20100029678-A1 DIURETICS NR3C2, REN, NR3C1 POLB 4662/4885PTPN2 898/4885PTPN1 837/4885
US-20110230532-A1 NITROOXY CYCLOALKANE DERIVATIVES AGTR2, AGTR1, NR3C2 POLB 2422/4885PTPN2 918/4885PTPN1 1547/4885

“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.