SCHEMBL4296129

SCHEMBL4296129

O=C(Cc1ccc2cc[nH]c2c1)Nc1ccc(OCC(F)(F)F)cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NLRP3 Q96P20 2/20 0.56
MAOB P27338 1/20 0.48
ESR1 P03372 2/20 0.46
EPHX2 P34913 2/20 0.46
MEN1 O00255 3/20 0.45
KMT2A Q03164 3/20 0.45
CACNA1H O95180 2/20 0.45
LMNA P02545 2/20 0.45
PAX8 Q06710 1/20 0.45
CACNA1G O43497 1/20 0.45
CACNA1I Q9P0X4 1/20 0.45
NOTUM Q6P988 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
MAPT P10636 2/20 0.43
HTT P42858 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
NR1H4 Q96RI1 1/20 0.43
HDAC1 Q13547 1/20 0.42
CDK8 P49336 1/20 0.42
NPC1 O15118 1/20 0.41

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
SCHEMBL3427134 0.91 MAOB (0.56) NLRP3MAOBEPHX2MEN1KMT2A
SCHEMBL4303906 0.87 NLRP3 (0.58) NLRP3MAOBEPHX2MEN1KMT2A
SCHEMBL3430896 0.85 NLRP3 (0.53) NLRP3MAOBESR1MEN1KMT2A
SCHEMBL3428055 0.85 CACNA1H (0.50) NLRP3MAOBCACNA1HCACNA1GCACNA1I
SCHEMBL3425797 0.85 NLRP3 (0.60) NLRP3MAOBMEN1KMT2ALMNA
SCHEMBL3428042 0.84 NLRP3 (0.58) NLRP3MAOBCACNA1HLMNACACNA1G
SCHEMBL23328121 0.83 CACNA1I (0.52) NLRP3CACNA1HCACNA1GCACNA1IHTT
SCHEMBL3401571 0.83 NLRP3 (0.62) NLRP3MAOBESR1MEN1KMT2A
SCHEMBL4300611 0.80 NLRP3 (0.58) NLRP3MAOBKMT2ACACNA1HLMNA
SCHEMBL4300349 0.78 CHRNA7 (0.51) NLRP3ESR1EPHX2SMN1; SMN2NR1H4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2250162-B1 AMIDE DERIVATIVES AS POSITIVE ALLOSTERIC MODULATORS AND METHODS OF USE THEREOF ABBVIE INC (US) 2014-03-19 EP claimed
US-8536221-B2 Amide derivatives as positive allosteric modulators and methods of use thereof ABBVIE INC. (US) 2013-09-17 US claimed
US-20090270408-A1 AMIDE DERIVATIVES AS POSITIVE ALLOSTERIC MODULATORS AND METHODS OF USE THEREOF ABBOTT LABORATORIES (US) 2009-10-29 US claimed
EP-2250162-B1 AMIDE DERIVATIVES AS POSITIVE ALLOSTERIC MODULATORS AND METHODS OF USE THEREOF ABBVIE INC (US) 2014-03-19 EP disclosed
US-8536221-B2 Amide derivatives as positive allosteric modulators and methods of use thereof ABBVIE INC. (US) 2013-09-17 US disclosed
US-20090270408-A1 AMIDE DERIVATIVES AS POSITIVE ALLOSTERIC MODULATORS AND METHODS OF USE THEREOF ABBOTT LABORATORIES (US) 2009-10-29 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 (1 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-20090270408-A1 AMIDE DERIVATIVES AS POSITIVE ALLOSTERIC MODULATORS AND METHODS OF USE THEREOF CHRNA2, CHRNA4, CHRNA5 NLRP3 1117/4885MAOB 2525/4885ESR1 839/4885

“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.