SCHEMBL2083161

SCHEMBL2083161

O=C(N1CCc2ccc([N+](=O)[O-])cc21)C(F)(F)F

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 1/20 0.52
CA12 O43570 1/20 0.51
CA1 P00915 1/20 0.51
CA2 P00918 1/20 0.51
CA7 P43166 1/20 0.51
CA9 Q16790 1/20 0.51
NPC1 O15118 1/20 0.46
LMNA P02545 1/20 0.46
MAPT P10636 1/20 0.46
HTT P42858 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.45
ROCK1 Q13464 1/20 0.44
HTR2C P28335 1/20 0.42
DRD4 P21917 1/20 0.42
ESR1 P03372 2/20 0.40
ESR2 Q92731 2/20 0.40
ALDH1A1 P00352 1/20 0.40
KMT2A Q03164 1/20 0.40
ATM Q13315 1/20 0.40

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
SCHEMBL2616855 0.92 ATM (0.48) DRD2CA12CA1CA2CA7
SCHEMBL2616894 0.91 MAPT (0.47) DRD2CA12CA1CA2CA7
SCHEMBL29360035 0.89 CA12 (0.61) DRD2CA12CA1CA2CA7
SCHEMBL2083976 0.89 CA12 (0.61) DRD2CA12CA1CA2CA7
SCHEMBL27872558 0.84 DRD2 (0.57) DRD2NPC1LMNAMAPTHTT
SCHEMBL3735431 0.83 DRD2 (0.56) DRD2NPC1LMNAMAPTHTT
SCHEMBL981641 0.82 NOTUM (0.60) DRD2NPC1LMNAMAPTHTT
SCHEMBL12476846 0.82 CA12 (0.52) CA12CA1CA2CA7CA9
SCHEMBL4425583 0.81 FFAR4 (0.38) CA12CA1CA2CA7CA9
SCHEMBL720157 0.80 ESR1 (0.53) NPC1MAPTHTTESR1ESR2

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-8163756-B2 For example,1-(3-t-butyl-1- (1,2,3,4-tetrahydro- isoquinolin-6-yl)-1H- pyrazol-5-yl)-3-(3- cyanophenyl)urea; for treatment of mammalian cancers and inflammatory diseases including rheumatoid arthritis, retinopathies DECIPHERA PHARMACEUTICALS, LLC (US) 2012-04-24 US disclosed
US-20080113967-A1 ENZYME MODULATORS AND TREATMENTS DECIPHERA PHARMACEUTICALS, LLC (US) 2008-05-15 US disclosed
EP-1835934-A2 ENZYME MODULATORS AND TREATMENTS Deciphera Pharmaceuticals, LLC (US) 2007-09-26 EP disclosed
US-20070078121-A1 Enzyme modulators and treatments DECIPHERA PHARMACEUTICALS, LLC 2007-04-05 US disclosed
WO-2006071940-A2 ENZYME MODULATORS AND TREATMENTS DECIPHERA PHARMACEUTICALS, LLC (US) 2006-07-06 WO disclosed
EP-0757687-A1 TRICYCLIC DERIVATIVES AS 5HT 2C? AND 5HT 2B? ANTAGONISTS SMITHKLINE BEECHAM PLC (GB) 1997-02-12 EP disclosed
WO-1995029177-A1 TRICYCLIC DERIVATIVES AS 5HT2C AND 5HT2B ANTAGONISTS SMITHKLINE BEECHAM P.L.C. (GB) 1995-11-02 WO 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-20070078121-A1 Enzyme modulators and treatments ABL1, ABL2, LCK DRD2 4562/4885CA12 3853/4885CA1 3786/4885
US-20080113967-A1 ENZYME MODULATORS AND TREATMENTS ABL2, BRAF, MAP3K1 DRD2 4732/4885CA12 3912/4885CA1 3966/4885

“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.