SCHEMBL636680

SCHEMBL636680

O=C(OC1CCC(O)C1O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN2 P17706 1/20 0.56
PTPN1 P18031 1/20 0.56
CHRM2 P08172 1/20 0.55
CHRM4 P08173 1/20 0.55
CHRM1 P11229 1/20 0.55
CHRM3 P20309 1/20 0.55
POLB P06746 3/20 0.53
SMN1; SMN2 Q16637 1/20 0.51
MAPT P10636 2/20 0.48
ALDH1A1 P00352 2/20 0.48
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47
BCHE P06276 1/20 0.45
CES1 P23141 1/20 0.45
CA1 P00915 2/20 0.44
CA2 P00918 2/20 0.44
TDP1 Q9NUW8 1/20 0.44
KMT2A Q03164 3/20 0.43
PKM P14618 1/20 0.43
MEN1 O00255 2/20 0.43

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
SCHEMBL6235437 0.83 CHRM2 (0.58) PTPN2PTPN1CHRM2CHRM4CHRM1
SCHEMBL6235428 0.83 CHRM2 (0.58) PTPN2PTPN1CHRM2CHRM4CHRM1
SCHEMBL19559750 0.79 CHRM2 (0.49) CHRM2CHRM4CHRM1CHRM3BCHE
SCHEMBL636578 0.78 POLB (0.72) PTPN2PTPN1CHRM2CHRM4CHRM1
SCHEMBL636579 0.78 POLB (0.72) PTPN2PTPN1CHRM2CHRM4CHRM1
SCHEMBL16457010 0.78 POLB (0.72) PTPN2PTPN1CHRM2CHRM4CHRM1
SCHEMBL636577 0.78 POLB (0.72) PTPN2PTPN1CHRM2CHRM4CHRM1
SCHEMBL8113981 0.76 CHRM2 (0.57) PTPN2PTPN1CHRM2CHRM4CHRM1
SCHEMBL18460807 0.76 PTPN2 (0.70) PTPN2PTPN1CHRM2CHRM4CHRM1
SCHEMBL27400395 0.76 PTPN2 (0.70) PTPN2PTPN1CHRM2CHRM4CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2326652-B1 NITRO DERIVATIVES OF FURASEMIDE AND THEIR USE AS DIURETICS MERCK SHARP & DOHME (US) 2014-04-16 EP disclosed
US-8119806-B2 Cicletanine derivatives MERCK SHARP & DOHME CORP. (US) 2012-02-21 US disclosed
EP-2326652-A1 NITRO DERIVATIVES OF FURASEMIDE AND THEIR USE AS DIURETICS Merck Sharp & Dohme Corp. (US) 2011-06-01 EP 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 (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-20100029678-A1 DIURETICS NR3C2, REN, NR3C1 PTPN2 898/4885PTPN1 837/4885CHRM2 155/4885

“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.