SCHEMBL13402123

SCHEMBL13402123

Cc1cc(C)n(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 9/20 1.00
KMT2A Q03164 6/20 1.00
LMNA P02545 5/20 1.00
SMN1; SMN2 Q16637 3/20 1.00
HPGD P15428 2/20 1.00
TP53 P04637 1/20 1.00
KDM4E B2RXH2 10/20 0.72
HTT P42858 7/20 0.72
MAPT P10636 9/20 0.70
ALDH1A1 P00352 5/20 0.67
MEN1 O00255 4/20 0.66
TDP1 Q9NUW8 2/20 0.62
USP2 O75604 1/20 0.57
LIG1 P18858 2/20 0.56
LIG3 P49916 1/20 0.56

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
SCHEMBL19334542 0.91 L3MBTL1 (0.83) L3MBTL1KMT2ALMNASMN1; SMN2HPGD
SCHEMBL15457450 0.75 MEN1 (0.77) L3MBTL1KMT2ALMNASMN1; SMN2KDM4E
SCHEMBL31530751 0.73 KDM4E (0.69) L3MBTL1KMT2ALMNASMN1; SMN2KDM4E
SCHEMBL21292751 0.72 PHGDH (0.76) L3MBTL1KMT2ALMNASMN1; SMN2KDM4E
SCHEMBL21292753 0.72 PHGDH (0.76) L3MBTL1KMT2ALMNASMN1; SMN2KDM4E
SCHEMBL13401821 0.72 LIG1 (0.75) L3MBTL1KMT2ALMNASMN1; SMN2HPGD
SCHEMBL19298155 0.72 LIG1 (1.00) L3MBTL1KMT2ALMNASMN1; SMN2HPGD
SCHEMBL13401789 0.72 LIG1 (1.00) L3MBTL1KMT2ALMNASMN1; SMN2HPGD
SCHEMBL9458239 0.72 KDM4E (0.67) L3MBTL1KMT2ALMNASMN1; SMN2KDM4E
SCHEMBL15457451 0.72 KDM4E (0.69) L3MBTL1KMT2ALMNASMN1; SMN2KDM4E

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-8445537-B2 Compounds that inhibit human DNA ligases and methods of treating cancer STC.UNM (US) 2013-05-21 US disclosed
US-20100099683-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-04-22 US disclosed
US-20100099683-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-04-22 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 (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-20100099683-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER LIG1, LIG4, LIG3 L3MBTL1 379/4885KMT2A 1608/4885LMNA 785/4885

“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.