SCHEMBL469615

SCHEMBL469615

NCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.59
KMT2A Q03164 2/20 0.59
ALDH1A1 P00352 5/20 0.51
TDP1 Q9NUW8 3/20 0.51
CYP3A4 P08684 2/20 0.51
TSHR P16473 2/20 0.51
HPGD P15428 1/20 0.51
ALOX15 P16050 1/20 0.51
HIF1A Q16665 1/20 0.51
TXNRD1 Q16881 1/20 0.51
TXNRD3 Q86VQ6 1/20 0.51
TXNRD2 Q9NNW7 1/20 0.51
MAPT P10636 8/20 0.50
MAPK1 P28482 5/20 0.50
GAA P10253 4/20 0.50
L3MBTL1 Q9Y468 3/20 0.50
NPSR1 Q6W5P4 2/20 0.50
NPY1R P25929 1/20 0.50
NPY2R P49146 1/20 0.50
LMNA P02545 1/20 0.50

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
SCHEMBL469603 0.91 MEN1 (0.56) MEN1KMT2AALDH1A1TDP1CYP3A4
SCHEMBL469532 0.90 MEN1 (0.55) MEN1KMT2AALDH1A1TDP1CYP3A4
SCHEMBL9655244 0.84 MEN1 (0.59) MEN1KMT2AALDH1A1TDP1CYP3A4
SCHEMBL11574765 0.84 KMT2A (0.59) MEN1KMT2AALDH1A1TDP1CYP3A4
SCHEMBL7198388 0.81 MAPK1 (0.55) MEN1KMT2AALDH1A1TDP1CYP3A4
SCHEMBL28266076 0.81 MAPT (0.58) MEN1KMT2AALDH1A1TDP1CYP3A4
SCHEMBL11201808 0.81 MAPT (0.62) MEN1KMT2AALDH1A1TDP1CYP3A4
SCHEMBL5704002 0.81 GAA (0.67) MEN1KMT2AALDH1A1CYP3A4MAPT
Hydrochloric Acid SCHEMBL8114256 0.80 GAA (0.65) MEN1KMT2AALDH1A1CYP3A4MAPT
SCHEMBL29360702 0.79 ALDH1A1 (0.56) MEN1KMT2AALDH1A1TDP1CYP3A4

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-9527805-B2 Small molecules as epigenetic modulators of lysine-specific demethylase 1 and methods of treating disorders NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-12-27 US disclosed
US-20140011857-A1 SMALL MOLECULES AS EPIGENETIC MODULATORS OF LYSINE-SPECIFIC DEMETHYLASE 1 AND METHODS OF TREATING DISORDERS THE JOHNS HOPKINS UNIVERSITY (US) 2014-01-09 US disclosed
WO-2012034116-A2 SMALL MOLECULES AS EPIGENETIC MODULATORS OF LYSINE-SPECIFIC DEMETHYLASE 1 AND METHODS OF TREATING DISORDERS THE JOHNS HOPKINS UNIVERSITY (US) 2012-03-15 WO 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 (1 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-20140011857-A1 SMALL MOLECULES AS EPIGENETIC MODULATORS OF LYSINE-SPECIFIC DEMETHYLASE 1 AND METHODS OF TREATING DISORDERS KDM1B, DOT1L, EHMT1 MEN1 2450/4885KMT2A 15/4885ALDH1A1 1115/4885

“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.