SCHEMBL11247732

SCHEMBL11247732

CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASP6 P55212 1/20 0.57
VCAM1 P19320 2/20 0.51
HPGD P15428 2/20 0.47
ALDH1A1 P00352 2/20 0.47
NPSR1 Q6W5P4 1/20 0.47
TSHR P16473 3/20 0.45
CYP3A4 P08684 1/20 0.44
CA12 O43570 1/20 0.44
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
CA9 Q16790 1/20 0.44
CA14 Q9ULX7 1/20 0.44
KMT2A Q03164 1/20 0.44
MET P08581 1/20 0.43
NPC1 O15118 1/20 0.43
MAPT P10636 1/20 0.43
PKM P14618 1/20 0.43
CRHBP P24387 1/20 0.43
RAB9A P51151 1/20 0.43
CRHR2 Q13324 1/20 0.43

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
SCHEMBL25484994 0.88 GPR35 (0.47) CASP6VCAM1HPGDALDH1A1NPSR1
SCHEMBL557153 0.88 VCAM1 (0.46) CASP6VCAM1HPGDALDH1A1NPSR1
SCHEMBL1027488 0.88 TSHR (0.62) VCAM1ALDH1A1TSHRKMT2ANPC1
SCHEMBL1186419 0.88 VCAM1 (0.49) CASP6VCAM1HPGDALDH1A1NPSR1
SCHEMBL1026971 0.88 TSHR (0.62) VCAM1HPGDALDH1A1TSHRKMT2A
SCHEMBL2983672 0.86 PARP1 (0.59) CASP6VCAM1HPGDALDH1A1NPSR1
SCHEMBL357203 0.86 ATM (0.47) CASP6VCAM1HPGDALDH1A1NPSR1
SCHEMBL1570007 0.86 ITGB1 (0.53) VCAM1HPGDALDH1A1NPSR1TSHR
SCHEMBL22230563 0.86 VCAM1 (0.48) CASP6VCAM1HPGDALDH1A1NPSR1
SCHEMBL1028629 0.86 VCAM1 (0.62) VCAM1HPGDALDH1A1NPSR1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10961202-B2 Bis-benzimidazole compounds and methods of using the same THE SCRIPPS RESEARCH INSTITUTE (US) 2021-03-30 US disclosed
EP-3710442-A2 BIS-BENZIMIDAZOLE COMPOUNDS AND METHODS OF USING THE SAME The Scripps Research Institute (US) 2020-09-23 EP disclosed
US-20190152924-A1 BIS-BENZIMIDAZOLE COMPOUNDS AND METHODS OF USING THE SAME UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED 2019-05-23 US disclosed
US-4316021-A VIRICIDES ELI LILLY AND COMPANY (US) 1982-02-16 US disclosed
US-4243813-A VIRICIDES ELI LILLY AND COMPANY (US) 1981-01-06 US disclosed
US-4196125-A VIRICIDES ELI LILLY AND COMPANY (US) 1980-04-01 US disclosed
US-4118573-A ANTIVIRAL AGENTS ELI LILLY AND COMPANY (US) 1978-10-03 US disclosed
US-4018790-A VIRICIDES ELI LILLY AND COMPANY (US) 1977-04-19 US disclosed
US-4008243-A Antiviral thiazolinyl or thiazinyl benzimidazole esters ELI LILLY AND COMPANY (US) 1977-02-15 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-10961202-B2 Bis-benzimidazole compounds and methods of using the same HNRNPH1, HNRNPH3, HNRNPUL2 CASP6 4215/4885VCAM1 3378/4885HPGD 4664/4885
US-20190152924-A1 BIS-BENZIMIDAZOLE COMPOUNDS AND METHODS OF USING THE SAME HNRNPH1, HNRNPH3, HNRNPUL2 CASP6 4215/4885VCAM1 3378/4885HPGD 4664/4885

“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.