SCHEMBL21113593

SCHEMBL21113593

NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.55

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.55
MAPT P10636 6/20 0.51
KDM4E B2RXH2 1/20 0.51
KAT2B Q92831 5/20 0.50
ALDH1A1 P00352 2/20 0.50
POLB P06746 3/20 0.48
PKM P14618 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.47
HCAR3 P49019 1/20 0.46
MEN1 O00255 1/20 0.46
MAPK1 P28482 1/20 0.46
LMNA P02545 1/20 0.46
TSHR P16473 1/20 0.45
TDP1 Q9NUW8 1/20 0.45

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
SCHEMBL23705193 1.00 KMT2A (0.55) KMT2AMAPTKDM4EKAT2BALDH1A1
SCHEMBL28845231 1.00 KMT2A (0.55) KMT2AMAPTKDM4EKAT2BALDH1A1
SCHEMBL14953718 0.87 KAT2B (0.57) KMT2AMAPTKDM4EKAT2BALDH1A1
SCHEMBL21973136 0.87 MAPT (0.57) KMT2AMAPTKDM4EALDH1A1POLB
SCHEMBL20402081 0.87 MAPT (0.60) KMT2AMAPTKDM4EALDH1A1POLB
SCHEMBL20415311 0.87 KMT2A (0.55) KMT2AMAPTKDM4EKAT2BALDH1A1
SCHEMBL3791900 0.86 MAPT (0.47) KMT2AMAPTKDM4EKAT2BALDH1A1
SCHEMBL20420152 0.86 KAT2B (0.49) KMT2AMAPTKAT2BALDH1A1POLB
SCHEMBL20419961 0.86 ALDH1A1 (0.57) KMT2AMAPTKAT2BALDH1A1POLB
SCHEMBL20420223 0.86 KAT2B (0.70) KMT2AMAPTKDM4EKAT2BALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210379044-A1 NON PEPTIDIC HETEROBIVALENT MOLECULES FOR TREATING INFLAMMATORY DISEASES GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED 2021-12-09 US disclosed
US-20190336489-A1 NON PEPTIDE HETEROBIVALENT MOLECULES FOR TREATING INFLAMMATORY DISEASES GLAXOSMITHKLINE IP DEV LTD (GB) 2019-11-07 US disclosed
US-20190209572-A1 BIFUNCTIONAL ANTIFUNGAL AGENTS AND METHODS OF TREATING FUNGAL INFECTION MERCK SHARP & DOHME CORP. 2019-07-11 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 (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-20190209572-A1 BIFUNCTIONAL ANTIFUNGAL AGENTS AND METHODS OF TREATING FUNGAL INFECTION ERG28, PAICS, BAK1 KMT2A 1118/4885MAPT 1751/4885KDM4E 1924/4885
US-20210379044-A1 NON PEPTIDIC HETEROBIVALENT MOLECULES FOR TREATING INFLAMMATORY DISEASES ACKR3, CXCR3, CCL2 KMT2A 3572/4885MAPT 3689/4885KDM4E 4738/4885
US-20190336489-A1 NON PEPTIDE HETEROBIVALENT MOLECULES FOR TREATING INFLAMMATORY DISEASES ACKR3, CXCR3, CCL2 KMT2A 3699/4885MAPT 3357/4885KDM4E 4771/4885

“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.