SCHEMBL15530461

SCHEMBL15530461

Nc1ccc(C(=O)O)c([N+](=O)[O-])n1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRP O00591 4/20 0.55
GABRD O14764 4/20 0.55
GABRA1 P14867 4/20 0.55
GABRB1 P18505 4/20 0.55
GABRG2 P18507 4/20 0.55
GABRB3 P28472 4/20 0.55
GABRA5 P31644 4/20 0.55
GABRA3 P34903 4/20 0.55
GABRA2 P47869 4/20 0.55
GABRB2 P47870 4/20 0.55
GABRA4 P48169 4/20 0.55
GABRE P78334 4/20 0.55
GABRA6 Q16445 4/20 0.55
GABRG1 Q8N1C3 4/20 0.55
GABRG3 Q99928 4/20 0.55
GABRQ Q9UN88 4/20 0.55
ALDH1A1 P00352 4/20 0.50
CYP3A4 P08684 2/20 0.50
TDP1 Q9NUW8 2/20 0.50
ALOX15 P16050 1/20 0.50

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
SCHEMBL30078658 0.80 ALDH1A1 (0.41) ALDH1A1CYP3A4TDP1ALOX15MAPT
SCHEMBL109187 0.80 ALDH1A1 (0.41) ALDH1A1CYP3A4TDP1ALOX15MAPT
SCHEMBL2475369 0.80 ALDH1A1 (0.47) ALDH1A1TDP1MAPTKDM4ELMNA
SCHEMBL920297 0.74 GABRP (0.64) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL1700862 0.73 NOS3 (0.48) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL1923229 0.73 BACE1 (0.37) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL5355792 0.72 GABRP (0.62) GABRPGABRDGABRA1GABRB1GABRG2
Hydrochloric Acid SCHEMBL921022 0.72 GABRP (0.62) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL8560442 0.71 KDM4E (0.45) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL25173715 0.71 KDM4E (0.41) GABRPGABRDGABRA1GABRB1GABRG2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10357576-B2 18F-labelled folate/antifolate analogues MERECK & CIE (CH) 2019-07-23 US disclosed
EP-2864329-B1 18F-LABELLED FOLATE/ANTIFOLATE ANALOGUES Merck & Cie (CH) 2018-09-26 EP disclosed
CN-104379585-B 18Folic acid/antifol analog of F- labels 默克及其合伙人公司 2018-07-06 CN disclosed
US-20150125390-A1 18F-LABELLED FOLATE/ANTIFOLATE ANALOGUES Merck & Cie (CH) 2015-05-07 US disclosed
EP-2864329-A1 18F-LABELLED FOLATE/ANTIFOLATE ANALOGUES Merck & Cie (CH) 2015-04-29 EP disclosed
CN-104379585-A 18F-labelled folate/antifolate analogues Merck & Cie 2015-02-25 CN disclosed
WO-2013167653-A1 18F-LABELLED FOLATE/ANTIFOLATE ANALOGUES Merck & Cie (CH) 2013-11-14 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-20150125390-A1 18F-LABELLED FOLATE/ANTIFOLATE ANALOGUES FOLR1, FOLR2, SLC19A1 GABRP 1809/4885GABRD 2516/4885GABRA1 999/4885
US-10357576-B2 18F-labelled folate/antifolate analogues FOLR1, FOLR2, SLC19A1 GABRP 1782/4885GABRD 2487/4885GABRA1 980/4885

“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.