SCHEMBL3603749

SCHEMBL3603749

O=[N+]([O-])c1ccc(N2CCCC2)c2ccccc12

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSB P07858 2/20 1.00
AR P10275 2/20 1.00
MAPT P10636 9/20 0.67
HTT P42858 2/20 0.67
SMN1; SMN2 Q16637 3/20 0.65
TNNI3 P19429 2/20 0.65
TNNT2 P45379 2/20 0.65
TNNC1 P63316 2/20 0.65
ALDH1A1 P00352 9/20 0.63
MAPK1 P28482 5/20 0.63
L3MBTL1 Q9Y468 3/20 0.63
KDM4E B2RXH2 1/20 0.63
TDP1 Q9NUW8 1/20 0.63
MITF O75030 1/20 0.57
CYP1A2 P05177 2/20 0.55
CYP2C19 P33261 2/20 0.55
POLB P06746 3/20 0.55
LMNA P02545 2/20 0.55
GAA P10253 2/20 0.55
CYP2C9 P11712 1/20 0.55

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
SCHEMBL3598358 0.98 CTSB (0.97) CTSBARMAPTHTTSMN1; SMN2
SCHEMBL6712876 0.87 CTSB (0.76) CTSBARMAPTHTTSMN1; SMN2
SCHEMBL3620838 0.87 CTSB (0.76) CTSBARMAPTHTTSMN1; SMN2
SCHEMBL4871537 0.86 AR (0.74) CTSBARMAPTHTTSMN1; SMN2
SCHEMBL4871412 0.86 CTSB (1.00) CTSBARMAPTHTTSMN1; SMN2
SCHEMBL22858551 0.86 CTSB (0.75) CTSBARMAPTHTTSMN1; SMN2
SCHEMBL29577374 0.86 CTSB (0.75) CTSBARMAPTHTTSMN1; SMN2
SCHEMBL2711827 0.86 CTSB (0.75) CTSBARMAPTHTTSMN1; SMN2
SCHEMBL4880599 0.83 CTSB (0.70) CTSBARMAPTHTTSMN1; SMN2
SCHEMBL6712806 0.82 CTSB (0.69) CTSBARMAPTHTTSMN1; SMN2

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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1553074-B1 FUSED BENZENE DERIVATIVE AND USE TAKEDA PHARMACEUTICAL (JP) 2014-06-18 EP claimed
US-20060106067-A1 Fused benzene derivative and use TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-05-18 US claimed
CN-1688527-A Fused benzene derivatives and use TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2005-10-26 CN claimed
EP-1553074-A1 FUSED BENZENE DERIVATIVE AND USE Takeda Pharmaceutical Company Limited (JP) 2005-07-13 EP claimed
EP-1553074-B1 FUSED BENZENE DERIVATIVE AND USE TAKEDA PHARMACEUTICAL (JP) 2014-06-18 EP disclosed
EP-2010494-B1 SPECIFIC MONOCATIONIC MONOCHROMOPHORIC COMPOUNDS OF HYDRAZONE TYPE COMPRISING A 2-, 4-PYRIDINIUM OR 2-, 4-QUINOLINIUM UNIT, SYNTHESIS THEREOF, DYE COMPOSITIONS CONTAINING THEM, AND METHOD FOR DYEING KERATIN FIBRES OREAL (FR) 2012-02-01 EP disclosed
US-8012220-B2 Specific monocationic monochromophoric compounds of hydrazone type comprising a 2-, 4-pyridinium or 2-, 4-quinolinium unit, synthesis thereof, dye compositions containing them, and method for dyeing keratin fibres L'OREAL S.A. (FR) 2011-09-06 US disclosed
US-8012220-B2 Specific monocationic monochromophoric compounds of hydrazone type comprising a 2-, 4-pyridinium or 2-, 4-quinolinium unit, synthesis thereof, dye compositions containing them, and method for dyeing keratin fibres L'OREAL S.A. (FR) 2011-09-06 US disclosed
US-7649001-B2 Fused benzene derivative and use TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-01-19 US disclosed
US-20090300856-A1 SPECIFIC MONOCATIONIC MONOCHROMOPHORIC COMPOUNDS OF HYDRAZONE TYPE COMPRISING A 2-, 4-PYRIDINIUM OR 2-, 4-QUINOLINIUM UNIT, SYNTHESIS THEREOF, DYE COMPOSITIONS CONTAINING THEM, AND METHOD FOR DYEING KERATIN FIBRES L'OREAL S.A. (FR) 2009-12-10 US disclosed
US-20090300856-A1 SPECIFIC MONOCATIONIC MONOCHROMOPHORIC COMPOUNDS OF HYDRAZONE TYPE COMPRISING A 2-, 4-PYRIDINIUM OR 2-, 4-QUINOLINIUM UNIT, SYNTHESIS THEREOF, DYE COMPOSITIONS CONTAINING THEM, AND METHOD FOR DYEING KERATIN FIBRES L'OREAL S.A. (FR) 2009-12-10 US disclosed
US-20090042857-A1 Novel Pharmaceutical TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-02-12 US disclosed
WO-2007092391-A1 ANDROGEN RECEPTOR MODULATORS AND METHODS OF TREATING DISEASE USING THE SAME ACADIA PHARMACEUTICALS INC. (US) 2007-08-16 WO disclosed
EP-1756101-A2 ANDROGEN RECEPTOR MODULATORS AND METHOD OF TREATING DISEASE USING THE SAME Acadia Pharmaceuticals Inc. (US) 2007-02-28 EP disclosed
US-20070004679-A1 Androgen receptor modulators and methods of treating disease using the same ACADIA PHARMACEUTICALS INC. 2007-01-04 US disclosed
US-20060106067-A1 Fused benzene derivative and use TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-05-18 US disclosed
US-20060014739-A1 Androgen receptor modulators and method of treating disease using the same ACADIA PHARMACEUTICALS INC. 2006-01-19 US disclosed
WO-2005115361-A2 ANDROGEN RECEPTOR MODULATORS AND METHOD OF TREATING DISEASE USING THE SAME ACADIA PHARMACEUTICALS INC. (US) 2005-12-08 WO disclosed
CN-1688527-A Fused benzene derivatives and use TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2005-10-26 CN disclosed
EP-1553074-A1 FUSED BENZENE DERIVATIVE AND USE Takeda Pharmaceutical Company Limited (JP) 2005-07-13 EP 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 (5 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-20090300856-A1 SPECIFIC MONOCATIONIC MONOCHROMOPHORIC COMPOUNDS OF HYDRAZONE TYPE COMPRISING A 2-, 4-PYRIDINIUM OR 2-, 4-QUINOLINIUM UNIT, SYNTHESIS THEREOF, DYE COMPOSITIONS CONTAINING THEM, AND METHOD FOR DYEING KERATIN FIBRES KRT18, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, H1-5 CTSB 3617/4885AR 1675/4885MAPT 2118/4885
US-20060106067-A1 Fused benzene derivative and use AR, NR5A1, CBR3 CTSB 4422/4885AR 1/4885MAPT 4707/4885
US-20060014739-A1 Androgen receptor modulators and method of treating disease using the same NR5A1, AR, CYP17A1 CTSB 2931/4885AR 2/4885MAPT 3702/4885
US-20070004679-A1 Androgen receptor modulators and methods of treating disease using the same NR5A1, AR, ESRRA CTSB 2995/4885AR 2/4885MAPT 3809/4885
US-20090042857-A1 Novel Pharmaceutical AR, NR5A1, NR5A2 CTSB 3158/4885AR 1/4885MAPT 4676/4885

“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.