SCHEMBL5089577

SCHEMBL5089577

COc1cccc(NCCNc2nccc(-c3ccc(C(=O)NCc4cccc(Br)c4)cc3)n2)n1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 7/20 0.44
CYP3A4 P08684 4/20 0.44
CYP2D6 P10635 4/20 0.44
ROCK2 O75116 4/20 0.44
CYP2C9 P11712 3/20 0.44
ROCK1 Q13464 3/20 0.44
CLK4 Q9HAZ1 2/20 0.44
PRKACA P17612 1/20 0.44
GSK3A P49840 1/20 0.44
GSK3B P49841 1/20 0.44
PRKX P51817 1/20 0.44
PRKCQ Q04759 1/20 0.44
LMNA P02545 2/20 0.43
HPGD P15428 1/20 0.43
HDAC2 Q92769 3/20 0.43
HDAC8 Q9BY41 2/20 0.43
HDAC6 Q9UBN7 2/20 0.43
KDM1A O60341 1/20 0.43
HDAC5 Q9UQL6 1/20 0.43
HDAC3 O15379 3/20 0.41

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
SCHEMBL5099872 0.87 POLB (0.50) HDAC1CYP3A4CYP2D6ROCK2CYP2C9
SCHEMBL5093667 0.84 POLB (0.45) HDAC1ROCK2ROCK1LMNAHDAC2
SCHEMBL5100489 0.84 LMNA (0.56) HDAC1CYP3A4CYP2D6ROCK2CYP2C9
SCHEMBL5093322 0.81 PRKAB2 (0.51) HDAC1CYP3A4CYP2D6ROCK2ROCK1
SCHEMBL5089154 0.81 ABL1 (0.42) HDAC1ROCK2LMNAHDAC2HDAC8
SCHEMBL5089145 0.81 CAMKK2 (0.55) HDAC1CLK4GSK3BPRKCQCLK1
SCHEMBL5092931 0.80 ALOX5 (0.50) HDAC1CYP3A4CYP2D6ROCK2CYP2C9
SCHEMBL5089448 0.79 MAPT (0.55) CYP3A4CYP2D6CYP2C9LMNAHDAC3
SCHEMBL14009841 0.77 LMNA (0.53) HDAC1CYP3A4CYP2D6ROCK2CYP2C9
SCHEMBL5099383 0.77 ALOX5 (0.49) HDAC1CYP3A4CYP2D6ROCK2CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7425557-B2 Inhibitors of glycogen synthase kinase 3 NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2008-09-16 US disclosed
US-7045519-B2 Inhibitors of glycogen synthase kinase 3 CHIRON CORPORATION (US) 2006-05-16 US disclosed
US-7037918-B2 Inhibitors of glycogen synthase kinase 3 CHIRON CORPORATION (US) 2006-05-02 US disclosed
US-20060089369-A1 Inhibitors of glycogen synthase kinase 3 CHIRON CORPORATION (US) 2006-04-27 US disclosed
EP-1087963-B1 INHIBITORS OF GLYCOGEN SYNTHASE KINASE 3 CHIRON CORP (US) 2004-08-25 EP disclosed
US-20030130289-A1 Inhibitors of glycogen synthase kinase 3 CHIRON CORPORATION 2003-07-10 US disclosed
US-6489344-B1 FOR TREATMENT DIABETES IN A HUMAN OR ANIMAL SUBJECT CHIRON CORPORATION 2002-12-03 US disclosed
US-20020156087-A1 Inhibitors of glycogen synthase kinase 3 CHIRON CORPORATION 2002-10-24 US disclosed
US-6417185-B1 HETEROCYCLIC ENZYME INHIBITORS CHIRON CORPORATION 2002-07-09 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20030130289-A1 Inhibitors of glycogen synthase kinase 3 GSK3B, GSK3A, PYGB HDAC1 442/4885CYP3A4 1849/4885CYP2D6 2778/4885
US-20060089369-A1 Inhibitors of glycogen synthase kinase 3 GSK3B, GSK3A, PYGB HDAC1 544/4885CYP3A4 1753/4885CYP2D6 2653/4885
US-20020156087-A1 Inhibitors of glycogen synthase kinase 3 GSK3B, GSK3A, PYGB HDAC1 544/4885CYP3A4 1753/4885CYP2D6 2653/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.