SCHEMBL3863073

SCHEMBL3863073

O=[N+]([O-])c1cc(Br)ccc1OCCCc1ccccc1

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.49
NPC1 O15118 2/20 0.49
RAB9A P51151 2/20 0.49
RECQL P46063 1/20 0.49
CYP11B1 P15538 4/20 0.48
CYP11B2 P19099 4/20 0.48
CYP19A1 P11511 2/20 0.48
PRSS1 P07477 4/20 0.45
POLB P06746 2/20 0.43
HTR2C P28335 1/20 0.43
SLC6A4 P31645 1/20 0.43
HTR2B P41595 1/20 0.43
HTR6 P50406 1/20 0.43
ALDH1A1 P00352 1/20 0.43
KCNH2 Q12809 1/20 0.43
MAPT P10636 1/20 0.42
CTSV O60911 1/20 0.42
CTSL P07711 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
SCHEMBL13581081 0.96 KDM4E (0.48) KDM4ENPC1RAB9ARECQLCYP11B1
SCHEMBL1312167 0.85 POLB (0.57) NPC1RAB9APOLBSLC6A4ALDH1A1
SCHEMBL31473699 0.85 POLB (0.57) NPC1RAB9APOLBSLC6A4ALDH1A1
SCHEMBL16104928 0.83 S1PR4 (0.48) KDM4ENPC1RAB9ARECQLPRSS1
SCHEMBL18585107 0.82 CYP11B1 (0.64) KDM4ENPC1RAB9ARECQLCYP11B1
SCHEMBL6984784 0.82 MAPT (0.60) KDM4ENPC1RAB9ARECQLCYP11B1
SCHEMBL6029803 0.80 MAPT (0.55) NPC1RAB9APRSS1POLBALDH1A1
SCHEMBL14129673 0.80 NPC1 (0.67) KDM4ENPC1RAB9ARECQLPRSS1
SCHEMBL12952913 0.79 MAPT (0.55) NPC1RAB9APRSS1POLBALDH1A1
SCHEMBL15854534 0.79 PRSS1 (0.50) KDM4ENPC1RAB9ARECQLPRSS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7524878-B2 Phenyl substituted carboxylic acids THE INSTITUTE FOR PHARMACEUTICALS DISCOVERY LLC (US) 2009-04-28 US disclosed
US-7498356-B2 Substituted amino carboxylic acids THE INSTITUTES FOR PHARMACEUTICAL DISCOVERY LLC (US) 2009-03-03 US disclosed
US-7465825-B2 Phenyl substituted carboxylic acids THE INSTITUTE FOR PHARMACEUTICAL DISCOVERY, LLC (US) 2008-12-16 US disclosed
US-7358248-B2 Substituted amino carboxylic acids THE INSTITUTE FOR PHARMACEUTICAL DISCOVERY LLC (US) 2008-04-15 US disclosed
EP-1836182-A2 HETEROCYCLYLBIPHENYL DERIVATES AS PROTEIN TYROSINE PHOSPHATASE INHIBITORS The Institutes for Pharmaceutical Discovery, LLC (US) 2007-09-26 EP disclosed
EP-1814869-A2 SUBSTITUTED AMINO ACIDS AS PROTEIN TYROSINE PHOSPHATASE INHIBITORS The Institutes for Pharmaceutical Discovery, LLC (US) 2007-08-08 EP disclosed
CN-1812978-A Phenyl substituted carboxylic acids as inhibitors of protein tyrosine phosphatase-1b INST PHARMACEUTICAL DISCOVERY (US) 2006-08-02 CN disclosed
CN-1812979-A Substituted aminocarboxylic acids as inhibitors of protein tyrosine phosphatase-1B INST PHARM DISCOVERY INC (US) 2006-08-02 CN disclosed
US-20060122223-A1 Substituted amino carboxylic acids THE INSTITUTES FOR PHARMACEUTICAL DISCOVERY, LLC 2006-06-08 US disclosed
US-20060122257-A1 Phenyl substituted carboxylic acids THE INSTITUTES FOR PHARMACEUTICAL DISCOVERY, LLC 2006-06-08 US disclosed
WO-2006055725-A2 SUBSTITUTED AMINO ACIDS AS PROTEIN TYROSINE PHOSPHATASE INHIBITORS THE INSTITUTES FOR PHARMACEUTICAL DISCOVERY, LLC (US) 2006-05-26 WO disclosed
WO-2006055625-A2 HETEROCYCLYLBIPHENYL DERIVATES AS PROTEIN TYROSINE PHOSPHATASE INHIBITORS THE INSTITUTES FOR PHARMACEUTICAL DISCOVERY, LLC (US) 2006-05-26 WO disclosed
EP-1622886-A2 SUBSTITUTED AMINO CARBOXYLIC ACIDS AS INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE-1B The Institutes for Pharmaceutical Discovery, LLC (US) 2006-02-08 EP disclosed
EP-1620422-A2 PHENYL SUBSTITUTED CARBOXYLIC ACIDS AS INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE-1B The Institutes for Pharmaceutical Discovery, LLC (US) 2006-02-01 EP disclosed
US-20050004369-A1 Phenyl substituted carboxylic acids INSTITUTES FOR PHARMACEUTICAL DISCOVERY, L.L.C. 2005-01-06 US disclosed
US-20040266789-A1 Substituted amino carboxylic acids INSTITUTE FOR DIABETES DISCOVERY, L.L.C. 2004-12-30 US disclosed
WO-2004099171-A2 SUBSTITUTED AMINO CARBOXYLIC ACIDS AS INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE-1B THE INSTITUTES FOR PHARMACEUTICAL DISCOVERY, LLC (US) 2004-11-18 WO disclosed
WO-2004099170-A2 PHENYL SUBSTITUTED CARBOXYLIC ACIDS AS INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE-1B THE INSTITUTES FOR PHARMACEUTICAL DISCOVERY, LLC (US) 2004-11-18 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 (4 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-20060122257-A1 Phenyl substituted carboxylic acids PTPA, PTPRS, PTPRO KDM4E 1082/4885NPC1 1920/4885RAB9A 2344/4885
US-20060122223-A1 Substituted amino carboxylic acids PTPRS, PTPRO, PTPRJ KDM4E 1199/4885NPC1 2896/4885RAB9A 2407/4885
US-20050004369-A1 Phenyl substituted carboxylic acids PTPA, PTPRS, PTPRO KDM4E 1082/4885NPC1 1920/4885RAB9A 2344/4885
US-20040266789-A1 Substituted amino carboxylic acids PTPRS, PPM1B, PTPRO KDM4E 1310/4885NPC1 2788/4885RAB9A 2475/4885

“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.