SCHEMBL44653

SCHEMBL44653

O=C(NCc1cccc(-c2cn3ncccc3n2)c1)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.54

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.54
LMNA P02545 4/20 0.52
MAPT P10636 4/20 0.52
HPGD P15428 3/20 0.51
MEN1 O00255 3/20 0.50
KMT2A Q03164 3/20 0.50
CYP1A2 P05177 1/20 0.49
CYP3A4 P08684 1/20 0.49
WDR5 P61964 4/20 0.49
GAA P10253 2/20 0.47
TDP2 O95551 1/20 0.47
GLA P06280 1/20 0.47
KDM4E B2RXH2 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
ALOX5 P09917 1/20 0.46

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
SCHEMBL44216 0.85 WDR5 (0.52) LMNAHPGDWDR5
SCHEMBL13844942 0.82 WDR5 (0.52) LMNACYP3A4WDR5KDM4ESMN1; SMN2
SCHEMBL44512 0.82 WDR5 (0.52) LMNAMAPTWDR5GAAKDM4E
SCHEMBL44258 0.80 CYP19A1 (0.60) ALDH1A1MAPTMEN1KMT2ACYP1A2
SCHEMBL44301 0.79 WDR5 (0.66) ALDH1A1HPGDCYP1A2CYP3A4WDR5
SCHEMBL44675 0.78 ALDH1A1 (0.53) ALDH1A1LMNAMAPTHPGDMEN1
SCHEMBL44576 0.77 WDR5 (0.46) ALDH1A1MAPTWDR5KDM4ESMN1; SMN2
SCHEMBL39537 0.75 WDR5 (0.46) ALDH1A1MAPTHPGDWDR5KDM4E
SCHEMBL7748477 0.74 ALDH1A1 (0.84) ALDH1A1LMNAMAPTHPGDMEN1
SCHEMBL38703 0.74 WDR5 (0.44) ALDH1A1HPGDCYP1A2WDR5KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO claimed
WO-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO disclosed