SCHEMBL4880599

SCHEMBL4880599

O=[N+]([O-])c1ccc(N2CCCC2)c2c([N+](=O)[O-])cccc12

nearest known ligand 0.70

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSB P07858 2/20 0.70
AR P10275 1/20 0.70
MAPT P10636 9/20 0.60
SMN1; SMN2 Q16637 4/20 0.60
TNNI3 P19429 2/20 0.60
TNNT2 P45379 2/20 0.60
TNNC1 P63316 2/20 0.60
ALDH1A1 P00352 9/20 0.59
MAPK1 P28482 4/20 0.59
L3MBTL1 Q9Y468 3/20 0.59
TDP1 Q9NUW8 2/20 0.59
KDM4E B2RXH2 1/20 0.59
HTT P42858 2/20 0.57
MITF O75030 1/20 0.57
GAA P10253 3/20 0.55
LMNA P02545 3/20 0.51
POLB P06746 3/20 0.51
CYP1A2 P05177 2/20 0.51
CYP2C19 P33261 2/20 0.51
CYP2C9 P11712 1/20 0.51

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 0.83 CTSB (1.00) CTSBARMAPTSMN1; SMN2TNNI3
SCHEMBL3598358 0.81 CTSB (0.97) CTSBARMAPTSMN1; SMN2TNNI3
SCHEMBL10526689 0.78 TDP1 (0.74) CTSBMAPTSMN1; SMN2ALDH1A1MAPK1
SCHEMBL4878641 0.75 MAPT (1.00) CTSBARMAPTSMN1; SMN2TNNI3
SCHEMBL29937743 0.75 CTSB (0.65) CTSBARMAPTSMN1; SMN2ALDH1A1
SCHEMBL3799173 0.75 CTSB (0.65) CTSBARMAPTSMN1; SMN2ALDH1A1
SCHEMBL29738367 0.74 GAA (0.63) CTSBARMAPTSMN1; SMN2ALDH1A1
SCHEMBL3292356 0.74 GAA (0.63) CTSBARMAPTSMN1; SMN2ALDH1A1
SCHEMBL4876279 0.74 GAA (0.62) CTSBARMAPTSMN1; SMN2TNNI3
SCHEMBL18929781 0.73 GPR35 (0.58) CTSBARMAPTSMN1; SMN2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1756101-A2 ANDROGEN RECEPTOR MODULATORS AND METHOD OF TREATING DISEASE USING THE SAME Acadia Pharmaceuticals Inc. (US) 2007-02-28 EP claimed
US-20060014739-A1 Androgen receptor modulators and method of treating disease using the same ACADIA PHARMACEUTICALS INC. 2006-01-19 US claimed
WO-2005115361-A2 ANDROGEN RECEPTOR MODULATORS AND METHOD OF TREATING DISEASE USING THE SAME ACADIA PHARMACEUTICALS INC. (US) 2005-12-08 WO claimed
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-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

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-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

“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.