SCHEMBL728099

SCHEMBL728099

O=C(O)CSC(CC(=O)c1ccccc1)C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.55
ALDH1A1 P00352 6/20 0.53
ALKBH5 Q6P6C2 1/20 0.53
KDM4E B2RXH2 2/20 0.53
PDPK1 O15530 1/20 0.52
KMT2A Q03164 7/20 0.46
MEN1 O00255 5/20 0.46
MAPT P10636 3/20 0.46
LMNA P02545 2/20 0.46
GAA P10253 1/20 0.45
NR4A2 P43354 1/20 0.44
HPGD P15428 2/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
MAPK1 P28482 2/20 0.44
CYP3A4 P08684 1/20 0.44
ALOX15 P16050 1/20 0.44
CES1 P23141 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
NPC1 O15118 1/20 0.42
L3MBTL1 Q9Y468 2/20 0.42

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
SCHEMBL727061 0.81 TSHR (0.53) TSHRALDH1A1KDM4EKMT2AMEN1
SCHEMBL11755068 0.78 TSHR (0.49) TSHRALDH1A1KMT2AMEN1MAPT
SCHEMBL726744 0.77 KMT2A (0.69) TSHRALDH1A1KDM4EKMT2AMEN1
SCHEMBL10918909 0.77 TSHR (0.56) TSHRALDH1A1KDM4EKMT2AMEN1
SCHEMBL10916029 0.76 TSHR (0.55) TSHRALDH1A1KDM4EKMT2AMEN1
SCHEMBL918774 0.76 HDAC3 (0.49) TSHRALDH1A1ALKBH5KDM4EKMT2A
SCHEMBL503361 0.75 ALDH1A1 (0.53) ALDH1A1ALKBH5KDM4EKMT2AMEN1
SCHEMBL5313340 0.73 TSHR (0.72) TSHRALDH1A1KDM4EPDPK1KMT2A
SCHEMBL1606582 0.73 TSHR (0.65) TSHRALDH1A1KDM4EKMT2AMEN1
SCHEMBL728322 0.71 KMT2A (0.77) TSHRALDH1A1KDM4EKMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4813800-B2 2011-11-09 JP claimed
US-7727977-B2 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2010-06-01 US claimed
EP-1581215-B1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES MERCK PATENT GMBH (DE) 2010-02-17 EP claimed
US-20060142358-A1 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2006-06-29 US claimed
EP-1581215-A1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES MERCK PATENT GmbH (DE) 2005-10-05 EP claimed
EP-1581216-A1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES BY INCREASING THE NUMBER OF ISLETS OF LANGERHANS CELLS MERCK PATENT GmbH (DE) 2005-10-05 EP claimed
WO-2004060368-A1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES BY INCREASING THE NUMBER OF ISLETS OF LANGERHANS CELLS MERCK PATENT GMBH (DE) 2004-07-22 WO claimed
WO-2004060369-A1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES MERCK PATENT GMBH (DE) 2004-07-22 WO claimed
US-7727977-B2 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2010-06-01 US disclosed
EP-1581215-B1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES MERCK PATENT GMBH (DE) 2010-02-17 EP disclosed
US-20060142358-A1 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2006-06-29 US disclosed
US-20060052456-A1 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes by increasing the number of islets of langerhans cells MERCK PATENT GMBH (DE) 2006-03-09 US disclosed
EP-1581215-A1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES MERCK PATENT GmbH (DE) 2005-10-05 EP disclosed
EP-1581216-A1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES BY INCREASING THE NUMBER OF ISLETS OF LANGERHANS CELLS MERCK PATENT GmbH (DE) 2005-10-05 EP disclosed
WO-2004060368-A1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES BY INCREASING THE NUMBER OF ISLETS OF LANGERHANS CELLS MERCK PATENT GMBH (DE) 2004-07-22 WO disclosed
WO-2004060369-A1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES MERCK PATENT GMBH (DE) 2004-07-22 WO 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-20060052456-A1 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes by increasing the number of islets of langerhans cells KYNU, KMO, IDO1 TSHR 2567/4885ALDH1A1 1018/4885ALKBH5 936/4885
US-20060142358-A1 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes KYNU, KMO, AADAT TSHR 2294/4885ALDH1A1 705/4885ALKBH5 561/4885

“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.