SCHEMBL695876

SCHEMBL695876

O=[N+]([O-])c1ccc(C(F)(F)F)c(CBr)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.46
POLB P06746 1/20 0.45
PDE7A Q13946 1/20 0.43
MAPK1 P28482 2/20 0.43
MEN1 O00255 3/20 0.42
KMT2A Q03164 3/20 0.42
PKM P14618 2/20 0.42
FFAR4 Q5NUL3 1/20 0.42
MAPT P10636 3/20 0.41
HTT P42858 3/20 0.41
LMNA P02545 2/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
CYP3A4 P08684 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
HIF1A Q16665 1/20 0.40
AKR1C3 P42330 1/20 0.39
AKR1C2 P52895 1/20 0.39
CA1 P00915 1/20 0.39

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
SCHEMBL29618194 0.90 ALDH1A1 (0.49) ALDH1A1POLBPDE7AMAPK1MEN1
SCHEMBL588926 0.90 ALDH1A1 (0.49) ALDH1A1POLBPDE7AMAPK1MEN1
SCHEMBL447203 0.87 ALDH1A1 (0.38) ALDH1A1POLBPDE7AMEN1KMT2A
SCHEMBL14925401 0.79 AKR1C3 (0.43) ALDH1A1POLBPDE7AMAPK1MEN1
SCHEMBL1999857 0.78 PDE7A (0.54) ALDH1A1POLBPDE7AMAPK1MEN1
SCHEMBL260864 0.78 CYP1A2 (0.47) ALDH1A1POLBMAPK1MEN1KMT2A
SCHEMBL29368452 0.78 CYP1A2 (0.47) ALDH1A1POLBMAPK1MEN1KMT2A
SCHEMBL27778093 0.78 ALDH1A1 (0.47) ALDH1A1POLBPDE7AMAPK1MEN1
SCHEMBL30619342 0.77 PDE7A (0.47) ALDH1A1POLBPDE7AFFAR4LMNA
SCHEMBL15123102 0.77 PDE7A (0.47) ALDH1A1POLBPDE7AFFAR4LMNA

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8399436-B2 N-pyrazolyl carboxamides as CRAC channel inhibitors GLAXO GROUP LIMITED (GB) 2013-03-19 US disclosed
US-20120053150-A1 N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INIHIBITORS GLAXO GROUP LIMITED (GB) 2012-03-01 US disclosed
EP-2421835-A1 N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INHIBITORS Glaxo Group Limited (GB) 2012-02-29 EP disclosed
WO-2010122089-A1 N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INHIBITORS GLAXO GROUP LIMITED (GB) 2010-10-28 WO disclosed
US-20100273744-A1 COMPOUNDS GORE PAUL MARTIN 2010-10-28 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-20120053150-A1 N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INIHIBITORS ORAI1, TRPV1, CACNA1E ALDH1A1 1857/4885POLB 4104/4885PDE7A 1329/4885
US-20100273744-A1 COMPOUNDS LTC4S, HRH4, HRH2 ALDH1A1 447/4885POLB 2250/4885PDE7A 1441/4885

“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.