SCHEMBL13401821

SCHEMBL13401821

Cc1cc(Br)c(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(Br)c1

nearest known ligand 0.75

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
LIG1 P18858 2/20 0.75
LIG3 P49916 1/20 0.75
MAPT P10636 10/20 0.61
KDM4E B2RXH2 10/20 0.61
KMT2A Q03164 9/20 0.61
HTT P42858 8/20 0.61
MEN1 O00255 7/20 0.61
LMNA P02545 5/20 0.61
TDP1 Q9NUW8 4/20 0.59
THRB P10828 1/20 0.58
L3MBTL1 Q9Y468 5/20 0.56
ALDH1A1 P00352 3/20 0.56
TP53 P04637 1/20 0.56
HPGD P15428 1/20 0.56
SMN1; SMN2 Q16637 1/20 0.56
USP2 O75604 1/20 0.55
CTDSP1 Q9GZU7 1/20 0.54
PHGDH O43175 1/20 0.53

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
SCHEMBL19334492 0.91 LIG1 (0.62) LIG1LIG3MAPTKDM4EKMT2A
SCHEMBL19298155 0.86 LIG1 (1.00) LIG1LIG3MAPTKDM4EKMT2A
SCHEMBL13401789 0.86 LIG1 (1.00) LIG1LIG3MAPTKDM4EKMT2A
SCHEMBL13401792 0.83 KDM4E (0.63) LIG1LIG3MAPTKDM4EKMT2A
SCHEMBL19334306 0.77 LIG1 (0.83) LIG1LIG3MAPTKDM4EKMT2A
SCHEMBL17080648 0.76 KDM4E (0.70) LIG1LIG3MAPTKDM4EKMT2A
SCHEMBL19334394 0.76 ALDH1A1 (0.59) LIG1LIG3MAPTKDM4EKMT2A
SCHEMBL15457450 0.75 MEN1 (0.77) MAPTKDM4EKMT2AHTTMEN1
SCHEMBL21292751 0.74 PHGDH (0.76) MAPTKDM4EKMT2AHTTMEN1
SCHEMBL21292753 0.74 PHGDH (0.76) MAPTKDM4EKMT2AHTTMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9757375-B2 Compounds that inhibit human DNA ligases and methods of treating cancer UNIVERSITY OF MARYLAND, BALTIMORE (US) 2017-09-12 US disclosed
US-20150313898-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 2015-11-05 US disclosed
US-9073896-B2 Compounds that inhibit human DNA ligases and methods of treating cancer UNIVERSITY OF MARYLAND, BALTIMORE (US) 2015-07-07 US disclosed
US-20140113891-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 2014-04-24 US disclosed
US-8445537-B2 Compounds that inhibit human DNA ligases and methods of treating cancer STC.UNM (US) 2013-05-21 US disclosed
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 (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-20100099683-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER LIG1, LIG4, LIG3 LIG1 1/4885LIG3 3/4885MAPT 3367/4885
US-20150313898-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER LIG1, LIG4, LIG3 LIG1 1/4885LIG3 3/4885MAPT 3367/4885
US-20140113891-A1 Compounds that inhibit human DNA ligases and methods of treating cancer LIG1, LIG4, LIG3 LIG1 1/4885LIG3 3/4885MAPT 3367/4885

“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.