SCHEMBL2587459

SCHEMBL2587459

O=[N+]([O-])c1ccc(OC2CNC2)c(F)c1

nearest known ligand 0.46

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 5/20 0.46
CHRNB4 P30926 4/20 0.46
CHRNA3 P32297 4/20 0.46
SLC6A2 P23975 2/20 0.45
SLC6A3 Q01959 2/20 0.45
SLC6A4 P31645 1/20 0.45
HTR1A P08908 1/20 0.43
ALDH1A1 P00352 1/20 0.42
HIF1A Q16665 1/20 0.42
S1PR4 O95977 1/20 0.42
CHRNB2 P17787 2/20 0.40
CHRNA4 P43681 2/20 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
SCHEMBL22042142 0.86 HSPB1 (0.49) HSPB1SLC6A2SLC6A3SLC6A4ALDH1A1
SCHEMBL12040660 0.86 SLC6A2 (0.46) HSPB1SLC6A2SLC6A3SLC6A4HTR1A
Bromide SCHEMBL1724728 0.85 SLC6A2 (0.45) HSPB1SLC6A2SLC6A3SLC6A4HTR1A
SCHEMBL22069557 0.84 CYP19A1 (0.55) HSPB1ALDH1A1HIF1AS1PR4
SCHEMBL26128371 0.84 CYP19A1 (0.52) HSPB1ALDH1A1HIF1AS1PR4
SCHEMBL2581331 0.82 PDE7A (0.49) CHRNB4CHRNA3SLC6A2SLC6A3SLC6A4
SCHEMBL31202946 0.82 ALDH1A1 (0.49) CHRNB4CHRNA3ALDH1A1
Hydrochloric Acid SCHEMBL1813213 0.81 ALDH1A1 (0.47) CHRNB4CHRNA3ALDH1A1
SCHEMBL1023035 0.81 SLC6A4 (0.61) HSPB1SLC6A2SLC6A3SLC6A4ALDH1A1
SCHEMBL1023034 0.81 SLC6A4 (0.61) HSPB1SLC6A2SLC6A3SLC6A4ALDH1A1

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-20120302547-A1 NOVEL MCH RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2012-11-29 US disclosed
US-8263772-B2 MCH receptor antagonists ELI LILLY AND COMPANY (US) 2012-09-11 US disclosed
US-8049013-B2 5- [4-(azetidin-3-yloxy)-phenyl]-2-phenyl-5H-thiazolo[5,4-C] pyridin-4-one derivatives and their use as MCH receptor antagonists ELI LILLY AND COMPANY (US) 2011-11-01 US disclosed
US-20100069352-A1 5- [4-(AZETIDIN-3-YLOXY)-PHENYL]-2-PHENYL-5H-THIAZOLO[5,4-C] PYRIDIN-4-ONE DERIVATIVES AND THEIR USE AS MCH RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY 2010-03-18 US disclosed
US-20090093456-A1 NOVEL MCH RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY 2009-04-09 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 (3 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-20100069352-A1 5- [4-(AZETIDIN-3-YLOXY)-PHENYL]-2-PHENYL-5H-THIAZOLO[5,4-C] PYRIDIN-4-ONE DERIVATIVES AND THEIR USE AS MCH RECEPTOR ANTAGONISTS MCHR1, MCHR2, HCRTR1 HSPB1 1892/4885CHRNB4 261/4885CHRNA3 163/4885
US-20120302547-A1 NOVEL MCH RECEPTOR ANTAGONISTS MCHR1, MCHR2, MC1R HSPB1 3832/4885CHRNB4 413/4885CHRNA3 331/4885
US-20090093456-A1 NOVEL MCH RECEPTOR ANTAGONISTS MCHR1, MCHR2, MC1R HSPB1 3794/4885CHRNB4 400/4885CHRNA3 320/4885

“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.