SCHEMBL7786795

SCHEMBL7786795

CCCCOc1ccc([N+](=O)[O-])cc1Cl.N#CCOc1ccc([N+](=O)[O-])cc1Cl.O=[N+]([O-])c1ccc(OCC(F)(F)F)c(Cl)c1

nearest known ligand 0.53

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.53
LMNA P02545 4/20 0.53
ALDH1A1 P00352 3/20 0.53
KMT2A Q03164 1/20 0.53
NPSR1 Q6W5P4 1/20 0.53
HPGD P15428 4/20 0.50
SMN1; SMN2 Q16637 3/20 0.50
RAB9A P51151 2/20 0.50
NPC1 O15118 1/20 0.50
CYP1A2 P05177 1/20 0.50
CYP3A4 P08684 1/20 0.50
CYP2D6 P10635 1/20 0.50
CYP2C9 P11712 1/20 0.50
CYP2C19 P33261 1/20 0.50
PPARA Q07869 2/20 0.39
PDE7A Q13946 1/20 0.39
CYP19A1 P11511 4/20 0.39

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
SCHEMBL7872136 0.92 MAPT (0.61) MAPTLMNAALDH1A1KMT2ANPSR1
SCHEMBL2568058 0.82 MAPT (0.54) MAPTLMNAALDH1A1KMT2ANPSR1
SCHEMBL4033049 0.82 MAPT (0.54) MAPTLMNAALDH1A1KMT2ANPSR1
SCHEMBL6816060 0.82 MAPT (0.73) MAPTLMNAALDH1A1KMT2ANPSR1
SCHEMBL12190083 0.77 MAPT (0.70) MAPTLMNAALDH1A1KMT2ANPSR1
SCHEMBL12189817 0.77 MAPT (0.70) MAPTLMNAALDH1A1KMT2ANPSR1
SCHEMBL6815842 0.76 MAPT (0.71) MAPTLMNAALDH1A1KMT2ANPSR1
SCHEMBL13140943 0.74 CYP19A1 (0.48) MAPTLMNAALDH1A1KMT2ANPSR1
SCHEMBL10036380 0.72 MAPT (0.58) MAPTLMNAALDH1A1KMT2ANPSR1
SCHEMBL6052096 0.71 VCAM1 (0.50) MAPTLMNAALDH1A1KMT2ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1144397-A3 HETEROCYCLIC CARBOXAMIDE-CONTAINING THIOUREA INHIBITORS OF HERPES VIRUSES CONTAINING PHENYLENEDIAMINE GROUP Wyeth (US) 2002-09-11 EP disclosed
EP-1144397-A2 HETEROCYCLIC CARBOXAMIDE-CONTAINING THIOUREA INHIBITORS OF HERPES VIRUSES CONTAINING PHENYLENEDIAMINE GROUP AMERICAN HOME PRODUCTS CORPORATION (US) 2001-10-17 EP disclosed
WO-2000034258-A2 HETEROCYCLIC CARBOXAMIDE-CONTAINING THIOUREA INHIBITORS OF HERPES VIRUSES CONTAINING PHENYLENEDIAMINE GROUP AMERICAN HOME PRODUCTS CORPORATION (US) 2000-06-15 WO disclosed