SCHEMBL13401806

SCHEMBL13401806

Cc1ccc(NCC(=O)N/N=C/c2cc(N=O)cc(Br)c2O)cc1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CFTR P13569 1/20 0.59
ERCC1 P07992 1/20 0.59
ERCC4 Q92889 1/20 0.59
MAPT P10636 8/20 0.57
MEN1 O00255 4/20 0.57
KMT2A Q03164 4/20 0.57
MAPK1 P28482 1/20 0.57
GAA P10253 3/20 0.55
ALDH1A1 P00352 5/20 0.55
L3MBTL1 Q9Y468 1/20 0.55
KDM4E B2RXH2 2/20 0.52
TDP1 Q9NUW8 1/20 0.52
PTGDR2 Q9Y5Y4 1/20 0.52
THRB P10828 1/20 0.52
SIRT1 Q96EB6 1/20 0.51
NPC1 O15118 1/20 0.51
GRK2 P25098 1/20 0.50
LMNA P02545 1/20 0.48
LIG1 P18858 2/20 0.48
LIG3 P49916 1/20 0.48

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
SCHEMBL12648542 0.89 CFTR (0.72) CFTRERCC1ERCC4MAPTMEN1
SCHEMBL18378408 0.89 CFTR (0.72) CFTRERCC1ERCC4MAPTMEN1
SCHEMBL14082227 0.84 CFTR (0.64) CFTRERCC1ERCC4MAPTMEN1
SCHEMBL13745514 0.79 MAPT (0.67) MAPTMEN1KMT2AMAPK1GAA
SCHEMBL12648538 0.79 CFTR (0.71) CFTRERCC1ERCC4MAPTMEN1
SCHEMBL18378198 0.78 ERCC1 (0.84) CFTRERCC1ERCC4MAPTMEN1
SCHEMBL18378199 0.78 ERCC1 (0.84) CFTRERCC1ERCC4MAPTMEN1
SCHEMBL15347658 0.77 KMT2A (0.60) CFTRMAPTMEN1KMT2AMAPK1
SCHEMBL15347656 0.77 KMT2A (0.60) CFTRMAPTMEN1KMT2AMAPK1
SCHEMBL14082231 0.76 CFTR (0.59) CFTRERCC1ERCC4MAPTMEN1

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 10 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-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-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 CFTR 4551/4885ERCC1 30/4885ERCC4 14/4885
US-20150313898-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER LIG1, LIG4, LIG3 CFTR 4551/4885ERCC1 30/4885ERCC4 14/4885
US-20140113891-A1 Compounds that inhibit human DNA ligases and methods of treating cancer LIG1, LIG4, LIG3 CFTR 4551/4885ERCC1 30/4885ERCC4 14/4885

“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.