SCHEMBL638068

SCHEMBL638068

CO[C@H]1C[C@@H](C(=O)O)C[C@@H]1O[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
GSR P00390 11/20 0.46
CA2 P00918 4/20 0.44
ALDH1A1 P00352 1/20 0.36
BCHE P06276 4/20 0.36
MAPT P10636 1/20 0.34

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
SCHEMBL2411408 1.00 GSR (0.46) GSRCA2ALDH1A1BCHEMAPT
SCHEMBL10158385 1.00 GSR (0.46) GSRCA2ALDH1A1BCHEMAPT
SCHEMBL2441930 1.00 GSR (0.46) GSRCA2ALDH1A1BCHEMAPT
SCHEMBL2412882 1.00 GSR (0.46) GSRCA2ALDH1A1BCHEMAPT
SCHEMBL2411722 1.00 GSR (0.46) GSRCA2ALDH1A1BCHEMAPT
SCHEMBL2410006 1.00 GSR (0.46) GSRCA2ALDH1A1BCHEMAPT
SCHEMBL637809 1.00 GSR (0.46) GSRCA2ALDH1A1BCHEMAPT
SCHEMBL10157707 0.91 GSR (0.54) GSRCA2ALDH1A1BCHEMAPT
SCHEMBL636135 0.91 GSR (0.54) GSRCA2ALDH1A1BCHEMAPT
SCHEMBL1919263 0.91 GSR (0.54) GSRCA2ALDH1A1BCHEMAPT

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 15 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 claimed
US-20100144810-A1 ANGIOTENSIN II RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2010-06-10 US claimed
US-20100029678-A1 DIURETICS MERCK SHARP & DOHME CORP. 2010-02-04 US claimed
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-8530521-B2 Nitrooxy cycloalkane derivatives MERCK SHARP & DOHME CORP. (US) 2013-09-10 US disclosed
US-8293777-B2 Angiotensin II receptor antagonists MERCK SHARP & DOHME, CORP. (US) 2012-10-23 US disclosed
US-8293777-B2 Angiotensin II receptor antagonists MERCK SHARP & DOHME, CORP. (US) 2012-10-23 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
US-20110230532-A1 NITROOXY CYCLOALKANE DERIVATIVES MERCK SHARP & DOHME LLC 2011-09-22 US disclosed
US-20100144810-A1 ANGIOTENSIN II RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2010-06-10 US disclosed
US-20100144810-A1 ANGIOTENSIN II RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2010-06-10 US 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 (3 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 GSR 1191/4885CA2 291/4885ALDH1A1 2059/4885
US-20110230532-A1 NITROOXY CYCLOALKANE DERIVATIVES AGTR2, AGTR1, NR3C2 GSR 761/4885CA2 213/4885ALDH1A1 2413/4885
US-20100144810-A1 ANGIOTENSIN II RECEPTOR ANTAGONISTS AGTR1, AGTR2, REN GSR 1259/4885CA2 183/4885ALDH1A1 2024/4885

“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.