SCHEMBL2003231

SCHEMBL2003231

Brc1ccc2nc(C(Br)(Br)Br)ccc2c1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BACE1 P56817 2/20 0.57
NT5E P21589 1/20 0.43
CYP2A6 P11509 1/20 0.41
CYP2C19 P33261 2/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C9 P11712 1/20 0.40
KDM4E B2RXH2 1/20 0.39
MEN1 O00255 1/20 0.39
ALDH1A1 P00352 1/20 0.39
MAPT P10636 1/20 0.39
KMT2A Q03164 1/20 0.39
TLR2 O60603 1/20 0.39
HTT P42858 2/20 0.38
CYP1A2 P05177 1/20 0.38
PABPC1 P11940 1/20 0.37
PSMB5 P28074 1/20 0.36
HDAC1 Q13547 2/20 0.36
HDAC2 Q92769 2/20 0.36
NOS1 P29475 2/20 0.34
METAP2 P50579 2/20 0.34

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
SCHEMBL10220222 0.84 BACE1 (0.53) BACE1NT5ECYP2A6CYP2C19CYP3A4
SCHEMBL2117037 0.84 NT5E (0.57) BACE1NT5ECYP2A6CYP2C19CYP3A4
SCHEMBL2556988 0.81 BACE1 (0.50) BACE1NT5ECYP2A6CYP2C19CYP3A4
SCHEMBL263494 0.78 BACE1 (0.47) BACE1NT5ECYP2A6CYP2C19CYP3A4
SCHEMBL2443040 0.78 HDAC1 (0.35) BACE1CYP1A2HDAC1HDAC2NOS1
SCHEMBL264392 0.77 BACE1 (0.46) BACE1NT5ECYP2A6CYP2C19CYP3A4
SCHEMBL1914302 0.76 BACE1 (0.63) BACE1CYP2A6CYP2C19KDM4EMEN1
SCHEMBL30527824 0.76 BACE1 (0.63) BACE1CYP2A6CYP2C19KDM4EMEN1
SCHEMBL7265492 0.76 BACE1 (0.63) BACE1CYP2A6CYP2C19KDM4EMEN1
SCHEMBL29077372 0.74 BACE1 (0.61) BACE1CYP2A6CYP2C19KDM4EMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020249064-A1 COMPOUNDS FOR MODULATING FXR NANJING RUIJIE PHARMA CO., LTD. (CN) 2020-12-17 WO disclosed
EP-2079307-B1 FARNESOID X RECEPTOR AGONISTS GLAXOSMITHKLINE LLC (US) 2013-07-17 EP disclosed
US-7960552-B2 6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-2-quinolinecarboxylic acid and the potassium salt; antidiabetic agents; improved glucose tolerance and decreased insulin resistance GLAXOSMITHKLINE LLC (US) 2011-06-14 US disclosed
US-7960552-B2 6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-2-quinolinecarboxylic acid and the potassium salt; antidiabetic agents; improved glucose tolerance and decreased insulin resistance GLAXOSMITHKLINE LLC (US) 2011-06-14 US disclosed
US-7960552-B2 6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-2-quinolinecarboxylic acid and the potassium salt; antidiabetic agents; improved glucose tolerance and decreased insulin resistance GLAXOSMITHKLINE LLC (US) 2011-06-14 US disclosed
WO-2010127208-A1 INHIBITORS OF ACETYL-COA CARBOXYLASE FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-11-04 WO disclosed
US-20100120775-A1 Farnesoid X Receptor Agonists SMITHKLINE BEECHAM CORPORATION (US) 2010-05-13 US disclosed
US-20100120775-A1 Farnesoid X Receptor Agonists SMITHKLINE BEECHAM CORPORATION (US) 2010-05-13 US disclosed
US-20100120775-A1 Farnesoid X Receptor Agonists SMITHKLINE BEECHAM CORPORATION (US) 2010-05-13 US disclosed
EP-2079307-A2 FARNESOID X RECEPTOR AGONISTS SmithKline Beecham Corporation (US) 2009-07-22 EP disclosed
WO-2008051942-A2 FARNESOID X RECEPTOR AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2008-05-02 WO disclosed
WO-2008051942-A2 FARNESOID X RECEPTOR AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2008-05-02 WO disclosed
US-20080096921-A1 FARNESOID X RECEPTOR AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2008-04-24 US disclosed
US-20080096921-A1 FARNESOID X RECEPTOR AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2008-04-24 US disclosed
US-20080096921-A1 FARNESOID X RECEPTOR AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2008-04-24 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 (2 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-20100120775-A1 Farnesoid X Receptor Agonists NR1H4, NR1H3, NR1H2 BACE1 2242/4885NT5E 2341/4885CYP2A6 348/4885
US-20080096921-A1 FARNESOID X RECEPTOR AGONISTS NR1H4, NR1H3, NR1H2 BACE1 2242/4885NT5E 2341/4885CYP2A6 348/4885

“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.