SCHEMBL4345368

SCHEMBL4345368

O=C(Nc1cccc(F)c1O)Nc1cccc2ccccc12

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 8/20 0.65
KMT2A Q03164 6/20 0.65
MEN1 O00255 5/20 0.65
NPC1 O15118 4/20 0.65
KDM4E B2RXH2 7/20 0.63
MAPT P10636 3/20 0.63
POLB P06746 4/20 0.57
SMN1; SMN2 Q16637 2/20 0.57
GAA P10253 2/20 0.56
GSK3B P49841 1/20 0.54
GRIK1 P39086 1/20 0.53
EPHX1 P07099 1/20 0.52
ALDH1A1 P00352 1/20 0.52
TDP1 Q9NUW8 1/20 0.52
NOX1 Q9Y5S8 1/20 0.52
CA12 O43570 1/20 0.52
CA1 P00915 1/20 0.52
CA2 P00918 1/20 0.52
CA9 Q16790 1/20 0.52
CYP1A2 P05177 2/20 0.51

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
SCHEMBL4353956 0.85 KDM4E (0.58) RAB9AKMT2AMEN1NPC1KDM4E
SCHEMBL30393282 0.85 KDM4E (0.82) RAB9AKMT2AMEN1NPC1KDM4E
SCHEMBL1276481 0.85 KDM4E (0.82) RAB9AKMT2AMEN1NPC1KDM4E
SCHEMBL4341621 0.84 KDM4E (0.66) RAB9AKMT2AMEN1NPC1KDM4E
SCHEMBL4360048 0.83 KDM4E (0.55) RAB9AKMT2AMEN1NPC1KDM4E
SCHEMBL4346840 0.81 TRPV1 (0.63) RAB9AKMT2AMEN1NPC1KDM4E
SCHEMBL4348999 0.81 KMT2A (0.70) RAB9AKMT2AMEN1NPC1KDM4E
SCHEMBL5595083 0.79 HTT (0.76) RAB9AKMT2AMEN1NPC1MAPT
SCHEMBL4346410 0.79 DDX3X (0.59) RAB9AKMT2AMEN1NPC1MAPT
SCHEMBL6825931 0.79 HTT (0.76) RAB9AKMT2AMEN1NPC1MAPT

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 7 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-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 RAB9A 4228/4885KMT2A 2096/4885MEN1 2168/4885
US-20070054904-A1 Phenol derivatives and their use as rotamase inhibitors NR1I3, NR1D1, NR1D2 RAB9A 4588/4885KMT2A 1254/4885MEN1 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.