SCHEMBL4346831

SCHEMBL4346831

O=C(O)c1cccc(NCc2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)c1O

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 6/20 0.49
MAPT P10636 5/20 0.49
MEN1 O00255 4/20 0.49
PLA2G1B P04054 1/20 0.49
ATG4B Q9Y4P1 1/20 0.49
NPC1 O15118 1/20 0.49
BCL2L1 Q07817 2/20 0.47
POLB P06746 1/20 0.47
GAA P10253 2/20 0.43
PDE7A Q13946 2/20 0.42
PKM P14618 1/20 0.42
LMNA P02545 1/20 0.42
PLA2G4A P47712 1/20 0.38
ALDH1A1 P00352 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38

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
SCHEMBL4347450 0.91 PTGES (0.47) KMT2AMAPTMEN1PLA2G1BATG4B
SCHEMBL4346428 0.88 MAPT (0.47) KMT2AMAPTMEN1PLA2G1BATG4B
SCHEMBL4341851 0.87 MAPT (0.46) KMT2AMAPTMEN1PLA2G1BATG4B
SCHEMBL4354553 0.87 NPC1 (0.44) KMT2AMAPTMEN1PLA2G1BATG4B
SCHEMBL4353814 0.86 KMT2A (0.49) KMT2AMAPTMEN1PLA2G1BATG4B
SCHEMBL4342487 0.84 LMNA (0.48) KMT2AMEN1NPC1BCL2L1POLB
SCHEMBL4356033 0.83 NPC1 (0.49) KMT2AMAPTMEN1PLA2G1BATG4B
SCHEMBL4350918 0.83 NPC1 (0.45) KMT2AMAPTMEN1PLA2G1BATG4B
SCHEMBL4347601 0.82 NPC1 (0.49) KMT2AMAPTMEN1PLA2G1BATG4B
SCHEMBL4351108 0.82 NPC1 (0.42) KMT2AMAPTMEN1PLA2G1BATG4B

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-20110065760-A1 COMPOUNDS FOR THE INHIBITION OF ROTAMASES AND USE THEREOF JERINI AG (DE) 2011-03-17 US claimed
EP-2100876-A2 New compounds for the inhibition of rotamases and use thereof Jerini AG (DE) 2009-09-16 EP claimed
US-20070054904-A1 Phenol derivatives and their use as rotamase inhibitors JERINI AG (DE) 2007-03-08 US claimed
CN-1701061-A Novel compounds for inhibiting rotamase enzymes and uses thereof JERINI AG (DE) 2005-11-23 CN claimed
EP-1539683-A2 PHENOL DERIVATIVES AND THEIR USE AS ROTAMASE INHIBITORS Jerini AG (DE) 2005-06-15 EP claimed
WO-2004030664-A2 NEW COMPOUNDS FOR THE INHIBITION OF UNDESIRED CELL PROLIFERATION AND USE THEREOF JERINI AG (DE) 2004-04-15 WO claimed
WO-2004026815-A2 PHENOL DERIVATIVES AND THEIR USE AS ROTAMASE INHIBITORS JERINI AG (DE) 2004-04-01 WO claimed
EP-2100876-A2 New compounds for the inhibition of rotamases and use thereof Jerini AG (DE) 2009-09-16 EP 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-20110065760-A1 COMPOUNDS FOR THE INHIBITION OF ROTAMASES AND USE THEREOF NR1I3, NR1D1, NR1D2 KMT2A 2096/4885MAPT 4439/4885MEN1 2168/4885
US-20070054904-A1 Phenol derivatives and their use as rotamase inhibitors NR1I3, NR1D1, NR1D2 KMT2A 1254/4885MAPT 4184/4885MEN1 3901/4885

“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.