SCHEMBL28487175

SCHEMBL28487175

COc1ccc([C]2CC2)cc1Br

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.49
ALDH1A1 P00352 4/20 0.47
PTGS2 P35354 2/20 0.44
PTGS1 P23219 1/20 0.44
KDM4E B2RXH2 3/20 0.44
SMN1; SMN2 Q16637 3/20 0.44
HPGD P15428 3/20 0.44
NPC1 O15118 2/20 0.44
RAB9A P51151 2/20 0.44
ALOX12 P18054 1/20 0.44
NFKB1 P19838 1/20 0.44
NFKB2 Q00653 1/20 0.44
RELA Q04206 1/20 0.44
MEN1 O00255 1/20 0.44
LMNA P02545 1/20 0.44
KMT2A Q03164 1/20 0.44
TP53 P04637 1/20 0.43
THRB P10828 1/20 0.43
MAPK1 P28482 1/20 0.42
TUBB1 Q9H4B7 2/20 0.42

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
SCHEMBL29697785 0.85 MAPT (0.56) MAPTALDH1A1PTGS2PTGS1KDM4E
SCHEMBL12326165 0.85 MAPT (0.56) MAPTALDH1A1PTGS2PTGS1KDM4E
SCHEMBL9869903 0.83 PDE4A (0.57) MAPTALDH1A1PTGS2KDM4EHPGD
SCHEMBL3924409 0.76 MAPT (0.57) MAPTALDH1A1KDM4ESMN1; SMN2HPGD
SCHEMBL6641490 0.74 ESR2 (0.50) MAPTALDH1A1PTGS2HPGDMEN1
Water SCHEMBL8845490 0.74 MAPT (0.56) MAPTALDH1A1KDM4ESMN1; SMN2HPGD
SCHEMBL27582163 0.73 PDE4A (0.52) MAPTALDH1A1PTGS2KDM4EHPGD
SCHEMBL17335722 0.73 KDM1A (0.46) ALDH1A1PTGS2HPGDPDE4AGAA
SCHEMBL31401478 0.73 MAPT (0.54) MAPTALDH1A1KDM4ESMN1; SMN2HPGD
SCHEMBL2494112 0.73 MAPT (0.54) MAPTALDH1A1KDM4ESMN1; SMN2HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-111954664-A Cystic fibrosis transmembrane conductance regulator and methods of use 艾伯维海外有限公司 2020-11-17 CN disclosed