SCHEMBL6815909

SCHEMBL6815909

CCOC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.59
NPC1 O15118 3/20 0.59
ALDH1A1 P00352 5/20 0.58
MAPT P10636 3/20 0.58
RAB9A P51151 3/20 0.58
PKM P14618 2/20 0.58
CRHBP P24387 1/20 0.58
CRHR2 Q13324 1/20 0.58
LMNA P02545 2/20 0.57
POLB P06746 2/20 0.57
KDM4E B2RXH2 2/20 0.57
ESR1 P03372 1/20 0.55
PTGER4 P35408 1/20 0.54
CA12 O43570 1/20 0.53
CA1 P00915 1/20 0.53
CA2 P00918 1/20 0.53
CA7 P43166 1/20 0.53
CA9 Q16790 1/20 0.53
CA14 Q9ULX7 1/20 0.53
SMN1; SMN2 Q16637 3/20 0.51

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
SCHEMBL450492 0.89 NPC1 (0.59) KMT2ANPC1ALDH1A1MAPTRAB9A
SCHEMBL27248745 0.89 KMT2A (0.53) KMT2ANPC1ALDH1A1MAPTRAB9A
SCHEMBL5924443 0.88 ESR1 (0.69) KMT2ANPC1ALDH1A1MAPTRAB9A
SCHEMBL308624 0.88 KMT2A (0.52) KMT2ANPC1ALDH1A1MAPTRAB9A
SCHEMBL2655338 0.87 KMT2A (0.57) KMT2ANPC1ALDH1A1MAPTRAB9A
SCHEMBL13011084 0.84 ESR1 (0.60) KMT2ANPC1ALDH1A1MAPTRAB9A
SCHEMBL8729045 0.84 ESR1 (0.60) KMT2ANPC1ALDH1A1MAPTRAB9A
SCHEMBL6806977 0.84 KMT2A (0.54) KMT2ANPC1ALDH1A1MAPTRAB9A
SCHEMBL10606064 0.83 KMT2A (0.53) KMT2ANPC1ALDH1A1MAPTRAB9A
SCHEMBL4632930 0.83 NPC1 (0.59) KMT2ANPC1ALDH1A1MAPTRAB9A

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-20170145046-A1 6-ETHER/THIOETHER-PURINES AS TOPOISOMERASE II CATALYTIC INHIBITORS AND THEIR USE IN THERAPY CLINIGEN GROUP PLC (GB) 2017-05-25 US disclosed
US-6815567-B2 MANUFACTURING OF MOLECULAR ELECTRONIC DEVICE, NITRATION, ESTERIFICATION, HYDROLYSIS, SULFIDING ELECTRONICS AND TELECOMMUNICATIONS RESEARCH INSTITUTE (KR) 2004-11-09 US disclosed
US-20040147786-A1 Derivatives of 4-sulfanylalkyl-3,5-dinitrobenzyl alcohol and method for preparing the same ELECTRONICS AND TELECOMMUNICATIONS RESEARCH INSTITUTE (KR) 2004-07-29 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-20040147786-A1 Derivatives of 4-sulfanylalkyl-3,5-dinitrobenzyl alcohol and method for preparing the same ADH1A, ADH1C, ADH5 KMT2A 1744/4885NPC1 2831/4885ALDH1A1 6/4885
US-20170145046-A1 6-ETHER/THIOETHER-PURINES AS TOPOISOMERASE II CATALYTIC INHIBITORS AND THEIR USE IN THERAPY TOP2A, TOP1, TOP2B KMT2A 2795/4885NPC1 2358/4885ALDH1A1 1864/4885

“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.