SCHEMBL3598358

SCHEMBL3598358

O=[N+]([O-])c1ccc(N2CCCCC2)c2ccccc12

nearest known ligand 0.97

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSB P07858 2/20 0.97
AR P10275 2/20 0.97
MAPT P10636 8/20 0.66
ALDH1A1 P00352 8/20 0.66
MAPK1 P28482 5/20 0.66
L3MBTL1 Q9Y468 3/20 0.66
KDM4E B2RXH2 1/20 0.66
TDP1 Q9NUW8 1/20 0.66
HTT P42858 2/20 0.65
SMN1; SMN2 Q16637 3/20 0.63
TNNI3 P19429 2/20 0.63
TNNT2 P45379 2/20 0.63
TNNC1 P63316 2/20 0.63
POLB P06746 4/20 0.57
GAA P10253 2/20 0.57
CYP1A2 P05177 2/20 0.57
CYP2C19 P33261 2/20 0.57
LMNA P02545 2/20 0.57
CYP2C9 P11712 1/20 0.57
MITF O75030 1/20 0.56

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
SCHEMBL3603749 0.98 CTSB (1.00) CTSBARMAPTALDH1A1MAPK1
SCHEMBL6712876 0.86 CTSB (0.76) CTSBARMAPTALDH1A1MAPK1
SCHEMBL3620838 0.86 CTSB (0.76) CTSBARMAPTALDH1A1MAPK1
SCHEMBL4871537 0.84 AR (0.74) CTSBARMAPTALDH1A1MAPK1
SCHEMBL29577374 0.84 CTSB (0.75) CTSBARMAPTALDH1A1MAPK1
SCHEMBL2711827 0.84 CTSB (0.75) CTSBARMAPTALDH1A1MAPK1
SCHEMBL4871412 0.84 CTSB (1.00) CTSBARMAPTALDH1A1MAPK1
SCHEMBL22858551 0.84 CTSB (0.75) CTSBARMAPTALDH1A1MAPK1
SCHEMBL4880599 0.81 CTSB (0.70) CTSBARMAPTALDH1A1MAPK1
SCHEMBL3624869 0.81 CTSB (0.69) CTSBARMAPTALDH1A1MAPK1

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 19 patents. 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
US-7649001-B2 Fused benzene derivative and use TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-01-19 US disclosed
US-20090042857-A1 Novel Pharmaceutical TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-02-12 US disclosed
EP-1987827-A1 NOVEL PHARMACEUTICAL Takeda Pharmaceutical Company Limited (JP) 2008-11-05 EP disclosed
CN-101248069-A Androgen receptor modulators and methods of treating diseases therewith ACADIAN PHARMACEUTICALS INC (US) 2008-08-20 CN disclosed
US-20080009489-A1 ANDROGEN RECEPTOR MODULATORS AND METHOD OF TREATING DISEASE USING THE SAME ACADIAN PHARMACEUTICALS, INC. (US) 2008-01-10 US disclosed
US-7268232-B2 Androgen receptor modulators and method of treating disease using the same ACADIA PHARMACEUTICALS INC. (US) 2007-09-11 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-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-20080009489-A1 ANDROGEN RECEPTOR MODULATORS AND METHOD OF TREATING DISEASE USING THE SAME NR5A1, AR, CYP17A1 CTSB 2931/4885AR 2/4885MAPT 3702/4885
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.