SCHEMBL726757

SCHEMBL726757

O=C(O)/C(O)=C/C(=O)c1cccc(F)c1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 2/20 0.55
CES1 P23141 2/20 0.55
PARP1 P09874 1/20 0.52
GPR52 Q9Y2T5 1/20 0.50
HDAC6 Q9UBN7 2/20 0.49
HDAC1 Q13547 1/20 0.49
MEN1 O00255 3/20 0.45
KMT2A Q03164 3/20 0.45
KCNK3 O14649 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.44
NPC1 O15118 2/20 0.44
RAB9A P51151 2/20 0.44
HPGD P15428 1/20 0.44
PLA2G7 Q13093 1/20 0.44
PKM P14618 1/20 0.43
HDAC11 Q96DB2 1/20 0.43
HDAC8 Q9BY41 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.42
MAOA P21397 1/20 0.42
MAOB P27338 1/20 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
SCHEMBL726429 1.00 CES2 (0.55) CES2CES1PARP1GPR52HDAC6
SCHEMBL726756 1.00 CES2 (0.55) CES2CES1PARP1GPR52HDAC6
SCHEMBL3305320 0.81 CES2 (0.48) CES2CES1PARP1GPR52HPGD
SCHEMBL3305322 0.81 CES2 (0.48) CES2CES1PARP1GPR52HPGD
SCHEMBL3305324 0.81 CES2 (0.48) CES2CES1PARP1GPR52HPGD
SCHEMBL6206435 0.80 CA12 (0.57) PARP1MEN1KMT2ANPC1RAB9A
SCHEMBL6206438 0.80 CA12 (0.57) PARP1MEN1KMT2ANPC1RAB9A
SCHEMBL6205576 0.80 CA12 (0.57) PARP1MEN1KMT2ANPC1RAB9A
SCHEMBL29089444 0.79 PARP1 (0.58) CES2CES1PARP1GPR52HDAC6
SCHEMBL8090077 0.79 LMNA (0.50) CES2CES1PARP1GPR52MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4813800-B2 2011-11-09 JP 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
WO-2004060369-A1 KYNURENINE 3-HYDROXYLASE INHIBITORS FOR THE TREATMENT OF DIABETES MERCK PATENT GMBH (DE) 2004-07-22 WO claimed
US-9737522-B2 NMDA receptor modulators and uses related thereto EMORY UNIVERSITY (US) 2017-08-22 US disclosed
US-20150196540-A1 NMDA RECEPTOR MODULATORS AND USES RELATED THERETO EMORY UNIVERSITY (US) 2015-07-16 US disclosed
WO-2014025942-A1 NMDA RECEPTOR MODULATORS AND USES RELATED THERETO EMORY UNIVERSITY (US) 2014-02-13 WO disclosed
US-7727977-B2 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2010-06-01 US 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
US-6048896-A FOR TREATMENT OF BRAIN OR NERVOUS SYSTEM DISORDERS PHARMACIA & UPJOHN S.P.A. (IT) 2000-04-11 US disclosed
EP-0858442-A1 4-PHENYL-4-OXO-2-BUTENOIC ACID DERIVATIVES WITH KYNURENINE-3-HYDROXYLASE INHIBITING ACTIVITY PHARMACIA & UPJOHN S.p.A. (IT) 1998-08-19 EP disclosed
WO-1997017316-A1 4-PHENYL-4-OXO-2-BUTENOIC ACID DERIVATIVES WITH KYNURENINE-3-HYDROXYLASE INHIBITING ACTIVITY PHARMACIA & UPJOHN S.P.A. (IT) 1997-05-15 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 (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-20060052456-A1 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes by increasing the number of islets of langerhans cells KYNU, KMO, IDO1 CES2 2432/4885CES1 508/4885PARP1 2849/4885
US-20150196540-A1 NMDA RECEPTOR MODULATORS AND USES RELATED THERETO GRIN2C, GRIN2A, GRIN3A CES2 1220/4885CES1 3790/4885PARP1 2202/4885
US-20060142358-A1 Kynurenine 3-hydroxylase inhibitors for the treatment of diabetes KYNU, KMO, AADAT CES2 1270/4885CES1 249/4885PARP1 2313/4885

“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.