SCHEMBL15679883

SCHEMBL15679883

O=[N+]([O-])c1c(NCCCO)cc(Sc2ccc(F)cc2)c2nonc12

nearest known ligand 0.82

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 14/20 0.82
ALDH1A1 P00352 10/20 0.82
HTT P42858 7/20 0.82
NPSR1 Q6W5P4 6/20 0.82
SMN1; SMN2 Q16637 3/20 0.82
BCL6 P41182 1/20 0.69
BCOR Q6W2J9 1/20 0.69
MEN1 O00255 6/20 0.64
KMT2A Q03164 6/20 0.64
MCL1 Q07820 3/20 0.64
TLR9 Q9NR96 2/20 0.64
OPRK1 P41145 1/20 0.64
HPGD P15428 5/20 0.63
AGTR1 P30556 4/20 0.63
LMNA P02545 4/20 0.63
NTSR1 P30989 2/20 0.63
XBP1 P17861 2/20 0.63
MITF O75030 1/20 0.62
BLM P54132 1/20 0.62
PKM P14618 3/20 0.61

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
SCHEMBL15426114 0.78 MAPT (0.70) MAPTALDH1A1HTTNPSR1SMN1; SMN2
SCHEMBL13391186 0.73 MEN1 (0.61) MAPTALDH1A1HTTNPSR1SMN1; SMN2
SCHEMBL15426116 0.71 MAPT (0.69) MAPTALDH1A1HTTNPSR1SMN1; SMN2
SCHEMBL13401763 0.69 MAPT (0.65) MAPTALDH1A1HTTNPSR1SMN1; SMN2
SCHEMBL2483774 0.69 MEN1 (0.81) MAPTALDH1A1HTTNPSR1SMN1; SMN2
SCHEMBL297980 0.68 IDO1 (1.00) MAPTALDH1A1HTTNPSR1MEN1
SCHEMBL5281834 0.68 MAPT (0.74) MAPTALDH1A1HTTNPSR1SMN1; SMN2
SCHEMBL17788961 0.67 GSTM2 (0.90) HTTBCL6BCORMEN1KMT2A
SCHEMBL5281823 0.67 MAPT (0.73) MAPTALDH1A1HTTNPSR1SMN1; SMN2
SCHEMBL9820257 0.67 BCL6 (0.53) MAPTALDH1A1HTTNPSR1SMN1; SMN2

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 4 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 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-20150313898-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER LIG1, LIG4, LIG3 MAPT 3367/4885ALDH1A1 2436/4885HTT 1828/4885
US-20140113891-A1 Compounds that inhibit human DNA ligases and methods of treating cancer LIG1, LIG4, LIG3 MAPT 3367/4885ALDH1A1 2436/4885HTT 1828/4885

“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.