SCHEMBL1617935

SCHEMBL1617935

COc1cc(-c2noc(C)n2)c(C(O)C(=O)NC2CCCCC2)cc1OCc1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.44
NPC1 O15118 2/20 0.44
LMNA P02545 2/20 0.44
KMT2A Q03164 5/20 0.42
MEN1 O00255 4/20 0.42
SGMS2 Q8NHU3 1/20 0.42
HPGD P15428 1/20 0.41
SMPD1 P17405 2/20 0.41
CTSD P07339 2/20 0.40
BRD4 O60885 1/20 0.40
RAB9A P51151 1/20 0.40
HDAC1 Q13547 1/20 0.39
HDAC8 Q9BY41 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39

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
SCHEMBL1618374 0.86 HPGD (0.44) ALDH1A1NPC1KMT2AMEN1HPGD
SCHEMBL12717172 0.86 MEN1 (0.40) ALDH1A1NPC1LMNAKMT2AMEN1
SCHEMBL1617956 0.84 SGMS2 (0.46) ALDH1A1NPC1LMNAKMT2AMEN1
SCHEMBL8035391 0.81 HCRTR1 (0.39) NPC1HPGDSMPD1BRD4RAB9A
SCHEMBL1618222 0.80 SMN1; SMN2 (0.45) ALDH1A1NPC1HPGDSMPD1BRD4
SCHEMBL12717249 0.79 NPC1 (0.41) ALDH1A1NPC1LMNAKMT2AMEN1
SCHEMBL1618194 0.78 SMPD1 (0.40) NPC1HPGDSMPD1BRD4RAB9A
SCHEMBL1618200 0.78 SMPD1 (0.40) NPC1HPGDSMPD1BRD4RAB9A
SCHEMBL12717216 0.78 SRD5A1 (0.42) ALDH1A1NPC1LMNAKMT2AMEN1
SCHEMBL8042183 0.78 SMPD1 (0.40) NPC1HPGDSMPD1BRD4RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2246338-B1 NOVEL CATECHOL DERIVATIVE, PHARMACEUTICAL COMPOSITION CONTAINING THE SAME, USE OF THE CATECHOL DERIVATIVE, AND USE OF THE PHARMACEUTICAL COMPOSITION KISSEI PHARMACEUTICAL (JP) 2013-11-20 EP disclosed
US-7923462-B2 Catechol derivative, pharmaceutical composition containing the same, use of the catechol derivative, and use of the pharmaceutical composition KISSEI PHARMACEUTICAL CO., LTD. (JP) 2011-04-12 US disclosed
US-20100280083-A1 NOVEL CATECHOL DERIVATIVE, PHARMACEUTICAL COMPOSITION CONTAINING THE SAME, USE OF THE CATECHOL DERIVATIVE, AND USE OF THE PHARMACEUTICAL COMPOSITION KISSEI PHARMACEUTICAL CO., LTD. (JP) 2010-11-04 US disclosed
EP-2246338-A1 NOVEL CATECHOL DERIVATIVE, PHARMACEUTICAL COMPOSITION CONTAINING THE SAME, USE OF THE CATECHOL DERIVATIVE, AND USE OF THE PHARMACEUTICAL COMPOSITION Kissei Pharmaceutical Co., Ltd. (JP) 2010-11-03 EP 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 (1 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-20100280083-A1 NOVEL CATECHOL DERIVATIVE, PHARMACEUTICAL COMPOSITION CONTAINING THE SAME, USE OF THE CATECHOL DERIVATIVE, AND USE OF THE PHARMACEUTICAL COMPOSITION COMT, CYP2D6, CYP3A43 ALDH1A1 112/4885NPC1 1524/4885LMNA 4669/4885

“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.