SCHEMBL1844640

SCHEMBL1844640

CN(C)CCCNC(=O)c1cc([N+](=O)[O-])cn1C

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TMEM97 Q5BJF2 2/20 0.46
SIGMAR1 Q99720 2/20 0.46
PARP1 P09874 1/20 0.43
KDM4E B2RXH2 3/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC2 Q92769 1/20 0.42
HDAC8 Q9BY41 1/20 0.42
CYP1A2 P05177 1/20 0.42
POLB P06746 3/20 0.41
HTT P42858 1/20 0.41
ALDH1A1 P00352 2/20 0.41
HPGD P15428 1/20 0.40
KMT2A Q03164 1/20 0.40
NPC1 O15118 1/20 0.39
MAPT P10636 2/20 0.39
AR P10275 1/20 0.38
IRAK4 Q9NWZ3 1/20 0.38
GAA P10253 1/20 0.38
NAMPT P43490 1/20 0.38

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
SCHEMBL10693709 0.92 HDAC1 (0.51) TMEM97SIGMAR1PARP1KDM4EHDAC1
SCHEMBL1844965 0.92 HDAC1 (0.51) TMEM97SIGMAR1PARP1KDM4EHDAC1
SCHEMBL10690267 0.92 HDAC1 (0.51) TMEM97SIGMAR1PARP1KDM4EHDAC1
SCHEMBL14441803 0.90 POLB (0.45) TMEM97SIGMAR1KDM4EHDAC1HDAC2
SCHEMBL26374397 0.88 POLB (0.43) TMEM97SIGMAR1HDAC1HDAC2HDAC8
SCHEMBL26374313 0.88 HDAC1 (0.54) TMEM97SIGMAR1PARP1KDM4EHDAC1
SCHEMBL1843769 0.86 HDAC1 (0.47) TMEM97SIGMAR1PARP1KDM4EHDAC1
SCHEMBL1842219 0.85 HDAC1 (0.48) TMEM97SIGMAR1KDM4EHDAC1HDAC2
SCHEMBL26643297 0.85 HDAC1 (0.50) KDM4EHDAC1HDAC2HDAC8POLB
SCHEMBL1842743 0.84 HPGD (0.43) TMEM97SIGMAR1PARP1KDM4ECYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230310640-A1 PYRROLOBENZODIAZEPINE DERIVATIVE AND LIGAND-LINKER CONJUGATE THEREOF LEGOCHEM BIOSCIENCES, INC. (KR) 2023-10-05 US disclosed
WO-2021137646-A1 PYRROLOBENZODIAZEPINE DERIVATIVE AND LIGAND-LINKER CONJUGATE THEREOF 주식회사 레고켐바이오사이언스 2021-07-08 WO disclosed
EP-2066627-B1 NOVEL MINOR GROOVE BINDERS UNIV STRATHCLYDE (GB) 2013-10-23 EP disclosed
US-8012967-B2 Minor groove binders UNIVERSITY OF STRATHCLYDE (GB) 2011-09-06 US disclosed
EP-1467969-B1 DNA MINOR GROOVE BINDING COMPOUNDS UNIV STRATHCLYDE (GB) 2011-05-18 EP disclosed
US-7863455-B2 Electrochemically active ligand for sequence-specific detection of double-stranded nucleic acid molecule JAPAN SCIENCE AND TECHNOLOGY AGENCY (JP) 2011-01-04 US disclosed
US-7700765-B2 DNA minor groove binding compounds UNIVERSITY OF STRATHCLYDE (GB) 2010-04-20 US disclosed
US-20100016311-A1 NOVEL MINOR GROOVE BINDERS UNIVERSITY OF STRATHCLYDE (GB) 2010-01-21 US disclosed
EP-2066627-A1 NOVEL MINOR GROOVE BINDERS The University of Strathclyde (GB) 2009-06-10 EP disclosed
WO-2008038018-A1 NOVEL MINOR GROOVE BINDERS UNIVERSITY OF STRATHCLYDE (GB) 2008-04-03 WO disclosed
US-20070172826-A1 Electrochemically active ligand for sequence-specific detection of double-stranded nucleic acid molecule JAPAN SCIENCE AND TECHNOLOGY AGENCY (JP) 2007-07-26 US disclosed
US-20070117760-A1 Dna minor groove binding compounds UNIVERSITY OF STRATHCLYDE (GB) 2007-05-24 US disclosed
US-4766142-A ANTICARCINOGENIC AGENTS FARMITALIA CARLO ERBA S.R.L. (IT) 1988-08-23 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 (4 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-20100016311-A1 NOVEL MINOR GROOVE BINDERS TOP2B, DNA2, CTCF TMEM97 1668/4885SIGMAR1 766/4885PARP1 431/4885
US-20070172826-A1 Electrochemically active ligand for sequence-specific detection of double-stranded nucleic acid molecule POLRMT, POLM, POLI TMEM97 890/4885SIGMAR1 496/4885PARP1 426/4885
US-20070117760-A1 Dna minor groove binding compounds PCNA, POLL, POLM TMEM97 4618/4885SIGMAR1 2601/4885PARP1 275/4885
US-20230310640-A1 PYRROLOBENZODIAZEPINE DERIVATIVE AND LIGAND-LINKER CONJUGATE THEREOF BCR, PDCD1LG2, PRLHR TMEM97 2319/4885SIGMAR1 2494/4885PARP1 682/4885

“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.