SCHEMBL28113685

SCHEMBL28113685

[N-]=[N+]=NCCNC(=O)c1ccccc1C(=O)O

nearest known ligand 0.58

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.53
APEX1 P27695 1/20 0.53
LMNA P02545 1/20 0.51
MAPT P10636 1/20 0.51
KDM4E B2RXH2 1/20 0.48
TAAR1 Q96RJ0 1/20 0.48
HTT P42858 3/20 0.47
CYP1A2 P05177 1/20 0.47
CYP2C19 P33261 1/20 0.47
TSHR P16473 1/20 0.46
MAPK1 P28482 1/20 0.46
ALDH1A1 P00352 2/20 0.45
ALOX15 P16050 1/20 0.44
USP2 O75604 1/20 0.43

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
SCHEMBL13655600 0.83 HPGD (0.55) KMT2ALMNAMAPTKDM4EHTT
SCHEMBL13655548 0.83 MEN1 (0.45) KMT2AHTTTSHR
SCHEMBL10889755 0.81 KMT2A (0.69) KMT2AAPEX1LMNAMAPTKDM4E
SCHEMBL13655565 0.77 NPC1 (0.56) KMT2ALMNA
SCHEMBL9695573 0.76 HTT (0.63) KMT2AAPEX1LMNAMAPTKDM4E
SCHEMBL5849754 0.76 HTT (0.63) KMT2AAPEX1LMNAMAPTKDM4E
SCHEMBL7150327 0.75 KMT2A (0.61) KMT2AAPEX1LMNAMAPTKDM4E
SCHEMBL30508514 0.75 KMT2A (0.61) KMT2AAPEX1LMNAMAPTKDM4E
SCHEMBL30525000 0.75 KMT2A (0.61) KMT2AAPEX1LMNAMAPTKDM4E
SCHEMBL10158103 0.75 HTT (0.68) KMT2AAPEX1LMNAMAPTKDM4E

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
CN-106478718-B Application without copper catalysis click chemistry module molecule and its in a medicament 中国药科大学 2018-07-31 CN disclosed
CN-106478718-A No copper catalysis click chemistry module molecule and its application in a medicament 中国药科大学 2017-03-08 CN disclosed