SCHEMBL3639792

SCHEMBL3639792

COc1ccc(C(=O)C(C)C)c(O)c1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 5/20 0.68
RAB9A P51151 5/20 0.68
CYP3A4 P08684 4/20 0.66
MAPK1 P28482 4/20 0.66
HPGD P15428 3/20 0.66
ALDH1A1 P00352 3/20 0.66
KMT2A Q03164 6/20 0.63
MAPT P10636 5/20 0.63
MEN1 O00255 5/20 0.63
PPARG P37231 1/20 0.63
LMNA P02545 4/20 0.58
CYP2C19 P33261 3/20 0.58
CYP1A2 P05177 2/20 0.58
PGR P06401 2/20 0.58
SLC6A2 P23975 2/20 0.58
ADORA3 P0DMS8 1/20 0.58
AR P10275 1/20 0.58
CHRM1 P11229 1/20 0.58
ALOX15 P16050 1/20 0.58
TBXA2R P21731 1/20 0.58

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
SCHEMBL4121932 0.86 NPC1 (0.53) NPC1RAB9ACYP3A4MAPK1HPGD
SCHEMBL25201614 0.83 NPC1 (0.60) NPC1RAB9ACYP3A4MAPK1HPGD
SCHEMBL14519861 0.82 NPC1 (0.60) NPC1RAB9ACYP3A4HPGDALDH1A1
SCHEMBL757099 0.82 HTT (0.55) NPC1RAB9ACYP3A4MAPK1HPGD
SCHEMBL3484699 0.82 NPC1 (0.49) NPC1RAB9ACYP3A4MAPK1HPGD
SCHEMBL29378476 0.81 CA12 (0.59) NPC1CYP3A4HPGDALDH1A1KMT2A
SCHEMBL1830213 0.81 CA12 (0.59) NPC1CYP3A4HPGDALDH1A1KMT2A
SCHEMBL38652 0.81 NPC1 (1.00) NPC1RAB9ACYP3A4MAPK1HPGD
SCHEMBL29365072 0.81 NPC1 (1.00) NPC1RAB9ACYP3A4MAPK1HPGD
SCHEMBL1514997 0.81 NPC1 (1.00) NPC1RAB9ACYP3A4MAPK1HPGD

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-2183237-A1 BENZOFURAN- AND BENZO[B]THIOPHENE-2-CARBOXYLIC ACID AMIDE DERIVATIVES AND USE THEREOF AS HISTAMINE 3 RECEPTOR MODULATORS F. Hoffmann-Roche AG (CH) 2010-05-12 EP disclosed
US-7534788-B2 Benzofuran and benzothiophene-2-carboxylic acid amide derivatives HOFFMANN-LA ROCHE INC. (US) 2009-05-19 US disclosed
WO-2009013195-A1 BENZOFURAN- AND BENZO[B]THIOPHENE-2-CARBOXYLIC ACID AMIDE DERIVATIVES AND USE THEREOF AS HISTAMINE 3 RECEPTOR MODULATORS F. HOFFMANN-LA ROCHE AG (CH) 2009-01-29 WO disclosed
US-20090029976-A1 BENZOFURAN AND BENZOTHIOPHENE-2-CARBOXYLIC ACID AMIDE DERIVATIVES HOFFMANN-LA ROCHE, INC. 2009-01-29 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 (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-20090029976-A1 BENZOFURAN AND BENZOTHIOPHENE-2-CARBOXYLIC ACID AMIDE DERIVATIVES HCAR2, HCAR1, HRH3 NPC1 2383/4885RAB9A 4200/4885CYP3A4 370/4885

“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.