SCHEMBL4124290

SCHEMBL4124290

CCOc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.71
MAOB P27338 3/20 0.56
PTGS2 P35354 1/20 0.55
L3MBTL1 Q9Y468 2/20 0.53
BCL9 O00512 1/20 0.51
CTNNB1 P35222 1/20 0.51
MAPT P10636 3/20 0.49
PLA2G4B P0C869 1/20 0.49
CRHBP P24387 1/20 0.49
CRHR2 Q13324 1/20 0.49
CA12 O43570 1/20 0.48
CA1 P00915 1/20 0.48
CA2 P00918 1/20 0.48
CA7 P43166 1/20 0.48
CA9 Q16790 1/20 0.48
KDM4E B2RXH2 1/20 0.47
MEN1 O00255 1/20 0.47
TP53 P04637 1/20 0.47
CYP3A4 P08684 1/20 0.47
ALOX15 P16050 1/20 0.47

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
SCHEMBL5827968 0.90 HTR2A (0.80) HTR2AMAOBL3MBTL1BCL9CTNNB1
SCHEMBL20467771 0.87 HTR2A (0.71) HTR2AMAOBL3MBTL1BCL9CTNNB1
SCHEMBL6594172 0.86 HTR2A (0.74) HTR2AMAOBL3MBTL1BCL9CTNNB1
SCHEMBL12524469 0.86 HTR2A (0.74) HTR2AMAOBL3MBTL1BCL9CTNNB1
SCHEMBL4112112 0.86 HTR2A (0.74) HTR2AMAOBL3MBTL1BCL9CTNNB1
SCHEMBL14621621 0.86 HTR2A (0.74) HTR2AMAOBL3MBTL1BCL9CTNNB1
SCHEMBL4372706 0.86 HTR2A (0.74) HTR2AMAOBBCL9CTNNB1MAPT
SCHEMBL14437515 0.86 HTR2A (0.66) HTR2AMAOBMAPTPLA2G4BCA12
Water SCHEMBL10938430 0.85 HTR2A (0.73) HTR2AMAOBL3MBTL1BCL9CTNNB1
Water SCHEMBL10938437 0.85 HTR2A (0.73) HTR2AMAOBL3MBTL1BCL9CTNNB1

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
US-20160257712-A1 INTEGRIN INTERACTION INHIBITORS FOR THE TREATMENT OF CANCER H LEE MOFFITT CANCER CT & RES (US) 2016-09-08 US disclosed
US-9206222-B2 Solid phase peptide synthesis of peptide alcohols CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2015-12-08 US disclosed
US-20150071918-A1 PEPTIDES FOR THE TREATMENT OF CANCER UNIVERSITY OF SOUTH FLORIDA 2015-03-12 US disclosed
EP-2547693-B1 INTEGRIN INTERACTION INHIBITORS FOR THE TREATMENT OF CANCER H LEE MOFFITT CANCER CT & RES (US) 2015-03-11 EP disclosed
US-8853149-B2 Integrin interaction inhibitors for the treatment of cancer H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. (US) 2014-10-07 US disclosed
US-20130065837-A1 INTEGRIN INTERACTION INHIBITORS FOR THE TREATMENT OF CANCER UNIVERSITY OF SOUTH FLORIDA (US) 2013-03-14 US disclosed
US-20120108748-A1 SOLID PHASE PEPTIDE SYNTHESIS OF PEPTIDE ALCOHOLS CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2012-05-03 US disclosed
US-7612069-B2 Acyl guanidines as beta-secretase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2009-11-03 US disclosed
US-7601751-B2 Indole acetic acid acyl guanidines as β-secretase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2009-10-13 US disclosed
US-7368575-B2 6-alkylamino-2,2′-disubstituted-7,8-disubstituted-2H-1-benzopyran derivatives as 5-lipoxygenase inhibitor KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2008-05-06 US disclosed
US-7273882-B2 Aminoacetamide acyl guanidines as β-secretase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2007-09-25 US disclosed
US-20070049589-A1 Indole acetic acid acyl guanidines as beta-secretase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-03-01 US disclosed
US-20070015754-A1 Acyl guanidines as beta-secretase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-01-18 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 (6 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-20070049589-A1 Indole acetic acid acyl guanidines as beta-secretase inhibitors BACE1, APP, BACE2 HTR2A 430/4885MAOB 182/4885PTGS2 1649/4885
US-20130065837-A1 INTEGRIN INTERACTION INHIBITORS FOR THE TREATMENT OF CANCER ITGB1, ITGB7, ITGA2B HTR2A 4607/4885MAOB 4816/4885PTGS2 4574/4885
US-20120108748-A1 SOLID PHASE PEPTIDE SYNTHESIS OF PEPTIDE ALCOHOLS VIP, ERG28, PSAP HTR2A 4587/4885MAOB 4270/4885PTGS2 4445/4885
US-20160257712-A1 INTEGRIN INTERACTION INHIBITORS FOR THE TREATMENT OF CANCER ITGB1, ITGB7, ITGA2B HTR2A 4607/4885MAOB 4816/4885PTGS2 4574/4885
US-20070015754-A1 Acyl guanidines as beta-secretase inhibitors BACE1, APP, BACE2 HTR2A 1646/4885MAOB 668/4885PTGS2 1447/4885
US-20150071918-A1 PEPTIDES FOR THE TREATMENT OF CANCER CD44, PTK2, SDC1 HTR2A 2961/4885MAOB 4683/4885PTGS2 4420/4885

“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.