SCHEMBL4633666

SCHEMBL4633666

CN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]

nearest known ligand 0.63

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 7/20 0.63
CASP6 P55212 1/20 0.55
TSHR P16473 2/20 0.54
ALDH1A1 P00352 3/20 0.53
TPMT P51580 1/20 0.53
MEN1 O00255 2/20 0.51
KMT2A Q03164 2/20 0.51
HPGD P15428 1/20 0.51
NPSR1 Q6W5P4 1/20 0.51
LMNA P02545 1/20 0.50
CCR6 P51684 1/20 0.50
MAPT P10636 2/20 0.49
GAA P10253 1/20 0.49
KDM4E B2RXH2 1/20 0.48
GLA P06280 1/20 0.48

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
SCHEMBL11364205 0.81 VCAM1 (0.52) HCAR3ALDH1A1TPMTMEN1KMT2A
SCHEMBL10541690 0.80 HCAR3 (0.68) HCAR3CASP6TSHRALDH1A1TPMT
SCHEMBL503451 0.79 TSHR (0.65) HCAR3CASP6TSHRALDH1A1TPMT
SCHEMBL7826111 0.78 HCAR3 (0.68) HCAR3CASP6TSHRALDH1A1TPMT
SCHEMBL2772069 0.77 HCAR3 (1.00) HCAR3CASP6TSHRALDH1A1HPGD
SCHEMBL10539731 0.77 HPGD (0.44) HCAR3CASP6TSHRALDH1A1TPMT
SCHEMBL8841185 0.76 CASP6 (0.62) HCAR3CASP6TSHRALDH1A1TPMT
SCHEMBL10945219 0.76 CASP6 (0.62) HCAR3CASP6TSHRALDH1A1TPMT
SCHEMBL503443 0.76 CASP6 (0.62) HCAR3CASP6TSHRALDH1A1TPMT
SCHEMBL28401769 0.76 CASP6 (0.62) HCAR3CASP6TSHRALDH1A1TPMT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1926714-A1 ISOTOPICALLY SUBSTITUTED BENZIMIDAZOLE DERIVATIVES Nycomed GmbH (DE) 2008-06-04 EP disclosed
WO-2008017466-A1 PHARMACEUTICALLY ACTIVE TETRAHYDROISOQUINOLINE-SUBSTITUTED BENZIMIDAZOLE DERIVATIVES NYCOMED GMBH (DE) 2008-02-14 WO disclosed
WO-2007023135-A1 ISOTOPICALLY SUBSTITUTED BENZIMIDAZOLE DERIVATIVES NYCOMED GMBH (DE) 2007-03-01 WO disclosed
EP-1350102-A2 DETECTION OF ANALYTES Sensors for Medicine and Science, Inc. (US) 2003-10-08 EP disclosed
US-20030108892-A1 Irradiation of pyrene and dimethyl aniline in water, forming labels for oligonucleotides, proteins, ceramics, transistors, semiconductors, insulators, or glass THE UNIVERSITY OF MANCHESTER (GB) 2003-06-12 US disclosed
EP-1242360-A2 EXCIPLEXES THE VICTORIA UNIVERSITY OF MANCHESTER (GB) 2002-09-25 EP disclosed
US-20020119581-A1 Detection of analytes SENSORS FOR MEDICINE AND SCIENCE, INC. 2002-08-29 US disclosed
US-20020094586-A1 Detection of analytes SENSORS FOR MEDICINE AND SCIENCE, INC. (US) 2002-07-18 US disclosed
WO-2002054067-A2 DETECTION OF ANALYTES SENSORS FOR MEDICINE AND SCIENCE, INC. (US) 2002-07-11 WO disclosed
WO-2001046121-A2 EXCIPLEXES THE VICTORIA UNIVERSITY OF MANCHESTER (GB) 2001-06-28 WO disclosed
US-5401604-A Reaction product of polyepoxide, aromatic acid with phenolic hydroxy group, aromatic acid, quinone diazide with sulfonyl group, photoresists NIPPON PAINT CO., LTD. (JP) 1995-03-28 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-20030108892-A1 Irradiation of pyrene and dimethyl aniline in water, forming labels for oligonucleotides, proteins, ceramics, transistors, semiconductors, insulators, or glass MDM4, PHAX, DIMT1 HCAR3 2975/4885CASP6 3402/4885TSHR 2358/4885
US-20020094586-A1 Detection of analytes AKR7A2, DDX6, ANXA6 HCAR3 3157/4885CASP6 334/4885TSHR 3494/4885

“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.