SCHEMBL3609722

SCHEMBL3609722

Nc1c(Br)cc([N+](=O)[O-])c2ccccc12

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSB P07858 2/20 1.00
ALDH1A1 P00352 4/20 0.53
CYP3A4 P08684 3/20 0.53
MAPT P10636 4/20 0.49
KDM4E B2RXH2 1/20 0.49
NPC1 O15118 1/20 0.49
S1PR4 O95977 1/20 0.49
S1PR1 P21453 1/20 0.49
HTT P42858 1/20 0.49
RAB9A P51151 1/20 0.49
NPSR1 Q6W5P4 1/20 0.49
HPRT1 P00492 1/20 0.49
TDP1 Q9NUW8 6/20 0.48
TSHR P16473 2/20 0.46
SIRT2 Q8IXJ6 1/20 0.44
HKDC1 Q2TB90 1/20 0.42
CASP6 P55212 1/20 0.41
HPGD P15428 1/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39

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
SCHEMBL29779317 1.00 CTSB (1.00) CTSBALDH1A1CYP3A4MAPTKDM4E
SCHEMBL9363144 0.87 CTSB (0.77) CTSBALDH1A1CYP3A4MAPTKDM4E
SCHEMBL30064818 0.87 CTSB (0.77) CTSBALDH1A1CYP3A4MAPTKDM4E
SCHEMBL8687725 0.87 CTSB (0.77) CTSBALDH1A1CYP3A4MAPTKDM4E
SCHEMBL29261744 0.83 CTSB (0.71) CTSBALDH1A1CYP3A4MAPTKDM4E
SCHEMBL9386016 0.81 CTSB (0.69) CTSBALDH1A1CYP3A4MAPTKDM4E
SCHEMBL29540846 0.79 CTSB (0.65) CTSBALDH1A1CYP3A4MAPTKDM4E
SCHEMBL15346485 0.79 CTSB (0.65) CTSBALDH1A1CYP3A4MAPTKDM4E
SCHEMBL22234054 0.79 CTSB (0.65) CTSBALDH1A1CYP3A4MAPTKDM4E
SCHEMBL28883422 0.79 CTSB (0.65) CTSBALDH1A1CYP3A4MAPTKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-118004997-A Preparation method of pore-diameter-adjustable porous carbon material 东南大学 2024-05-10 CN claimed
CN-118004997-A Preparation method of pore-diameter-adjustable porous carbon material 东南大学 2024-05-10 CN disclosed
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-20060106067-A1 Fused benzene derivative and use TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-05-18 US 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
EP-1172356-B1 Process for producing N-acylnitroaniline derivative SUMITOMO CHEMICAL CO (JP) 2004-10-06 EP disclosed
US-6630598-B2 Reacting nitroaniline compound with acid chloride/anhydride in presence of alkali metal/earth metal compound SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2003-10-07 US disclosed
US-20020016506-A1 Process for producing N-acylnitroaniline derivative SUMITOMO CHEMICAL COMPANY, LIMITED 2002-02-07 US disclosed
EP-1172356-A1 Process for producing N-acylnitroaniline derivative SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2002-01-16 EP disclosed
US-3978040-A Process for the preparation of cyanoazo compounds by reacting halogenoazo compounds with CuCN in an aqueous media in the presence of a nitrogen base BAYER AKTIENGESELLSCHAFT (DT) 1976-08-31 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 (2 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 4422/4885ALDH1A1 1763/4885CYP3A4 317/4885
US-20020016506-A1 Process for producing N-acylnitroaniline derivative NAAA, NAT1, ACOT7 CTSB 2378/4885ALDH1A1 824/4885CYP3A4 602/4885

“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.