SCHEMBL13401792

SCHEMBL13401792

COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2c(Br)cc(C)cc2Br)c1O

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 11/20 0.63
MAPT P10636 10/20 0.63
ALDH1A1 P00352 3/20 0.63
POLB P06746 3/20 0.63
RECQL P46063 1/20 0.63
SAE1 Q9UBE0 1/20 0.63
UBA2 Q9UBT2 1/20 0.63
L3MBTL1 Q9Y468 5/20 0.59
KMT2A Q03164 8/20 0.58
TDP1 Q9NUW8 3/20 0.58
PKM P14618 1/20 0.56
PSMD14 O00487 1/20 0.56
MMP2 P08253 1/20 0.56
MEN1 O00255 7/20 0.55
HTT P42858 5/20 0.55
NPC1 O15118 1/20 0.55
MITF O75030 1/20 0.55
SMN1; SMN2 Q16637 1/20 0.55
LMNA P02545 3/20 0.54
GAA P10253 3/20 0.54

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
SCHEMBL19334394 0.92 ALDH1A1 (0.59) KDM4EMAPTALDH1A1POLBRECQL
SCHEMBL13401791 0.84 MAPT (0.64) KDM4EMAPTALDH1A1POLBRECQL
SCHEMBL13401821 0.83 LIG1 (0.75) KDM4EMAPTALDH1A1L3MBTL1KMT2A
SCHEMBL13401824 0.78 KDM4E (0.61) KDM4EMAPTALDH1A1POLBRECQL
SCHEMBL19334492 0.76 LIG1 (0.62) KDM4EMAPTALDH1A1POLBL3MBTL1
SCHEMBL14959162 0.75 LIG1 (0.78) KDM4EMAPTALDH1A1POLBRECQL
SCHEMBL13401793 0.74 MEN1 (0.67) KDM4EMAPTALDH1A1POLBRECQL
SCHEMBL13673624 0.73 KDM4E (0.65) KDM4EMAPTALDH1A1POLBRECQL
SCHEMBL13673626 0.73 KDM4E (0.65) KDM4EMAPTALDH1A1POLBRECQL
Hydrochloric Acid SCHEMBL916118 0.73 KDM4E (0.64) KDM4EMAPTALDH1A1POLBRECQL

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 KDM4E 1696/4885MAPT 3367/4885ALDH1A1 2436/4885
US-20150313898-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER LIG1, LIG4, LIG3 KDM4E 1696/4885MAPT 3367/4885ALDH1A1 2436/4885
US-20140113891-A1 Compounds that inhibit human DNA ligases and methods of treating cancer LIG1, LIG4, LIG3 KDM4E 1696/4885MAPT 3367/4885ALDH1A1 2436/4885

“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.