SCHEMBL7412224

SCHEMBL7412224

COC(=O)CCn1c(=O)nc(C)c2c([N+](=O)[O-])c(OC)c(OC)cc21

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TNF P01375 1/20 0.47
SMN1; SMN2 Q16637 2/20 0.40
LMNA P02545 1/20 0.40
GAA P10253 1/20 0.40
MAPK1 P28482 1/20 0.40
MCL1 Q07820 1/20 0.38
PKM P14618 1/20 0.37
DYRK1A Q13627 1/20 0.36
P2RX3 P56373 2/20 0.35
ALDH1A1 P00352 5/20 0.35
TDP1 Q9NUW8 1/20 0.35
CASP3 P42574 3/20 0.34
NQO2 P16083 1/20 0.34
MTNR1A P48039 1/20 0.34
MTNR1B P49286 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
Bromide SCHEMBL7409238 0.90 TNF (0.44) TNFSMN1; SMN2LMNAGAAMAPK1
SCHEMBL10741271 0.86 DYRK1A (0.40) TNFGAADYRK1AP2RX3ALDH1A1
SCHEMBL10739220 0.85 DYRK1A (0.39) TNFLMNAGAADYRK1AP2RX3
SCHEMBL7412014 0.83 TNF (0.43) TNFGAADYRK1AP2RX3CASP3
SCHEMBL10741229 0.80 P2RX3 (0.41) DYRK1AP2RX3CASP3
SCHEMBL7409269 0.80 P2RX3 (0.40) GAADYRK1AP2RX3ALDH1A1CASP3
SCHEMBL7412075 0.76 DYRK1A (0.47) TNFDYRK1AP2RX3CASP3
SCHEMBL10747062 0.73 P2RX3 (0.37) TNFSMN1; SMN2GAADYRK1AP2RX3
SCHEMBL10740769 0.72 CASP3 (0.38) GAADYRK1AP2RX3ALDH1A1CASP3
SCHEMBL7414015 0.69 P2RX3 (0.37) DYRK1AP2RX3ALDH1A1

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-0107398-B1 ORTHO SUBSTITUTED DIHYDROXY-2(1H)QUINAZOLINONE-1-ALKANOIC ACIDS ORTHO PHARMA CORP (US) 1988-06-08 EP disclosed
US-4631283-A RENAL VASODILATORS, CARDIOVASCULAR AGENTS ORTHO PHARMACEUTICAL CORPORATION (US) 1986-12-23 US disclosed
US-4490374-A CARDIOVASCULAR AGENTS ORTHO PHARMACEUTICAL CORPORATION (US) 1984-12-25 US disclosed
EP-0107398-A1 Ortho substituted dihydroxy-2(1H)quinazolinone-1-alkanoic acids ORTHO PHARMACEUTICAL CORPORATION (US) 1984-05-02 EP disclosed