SCHEMBL4615653

SCHEMBL4615653

CC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.CC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.CC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.CC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.CC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.CC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.CC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.CC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F

nearest known ligand 0.56

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MAPT P10636 2/20 0.56
MEN1 O00255 1/20 0.56
LMNA P02545 1/20 0.56
THRB P10828 1/20 0.56
HTT P42858 1/20 0.56
RECQL P46063 1/20 0.56
KMT2A Q03164 1/20 0.56
TDP1 Q9NUW8 1/20 0.56
VDR P11473 2/20 0.40
BCL2 P10415 1/20 0.34
POLB P06746 1/20 0.32

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
SCHEMBL4617512 0.92 MAPT (0.65) MAPTMEN1LMNATHRBHTT
Iodide SCHEMBL3852244 0.90 MAPT (0.68) MAPTMEN1LMNATHRBHTT
Hydrochloric Acid SCHEMBL4613612 0.90 MAPT (0.63) MAPTMEN1LMNATHRBHTT
Bromide SCHEMBL4615096 0.90 MAPT (0.63) MAPTMEN1LMNATHRBHTT
SCHEMBL4616667 0.89 MAPT (0.58) MAPTMEN1LMNATHRBHTT
Sulfuric Acid SCHEMBL4614834 0.88 KMT2A (0.57) MAPTMEN1LMNATHRBHTT
SCHEMBL6976828 0.88 MEN1 (0.46) MAPTMEN1LMNATHRBHTT
Sulfuric Acid SCHEMBL4615121 0.86 MEN1 (0.55) MAPTMEN1LMNATHRBHTT
Iodide SCHEMBL9692754 0.80 MAPT (0.52) MAPTMEN1LMNATHRBHTT
SCHEMBL6980717 0.78 MEN1 (0.55) MAPTMEN1LMNATHRBHTT

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
EP-1699427-B1 AGENT AND METHOD FOR OXIDATIVELY DYING KERATIN FIBERS WELLA AG (DE) 2008-02-27 EP disclosed