SCHEMBL5040481

SCHEMBL5040481

COc1cc2nc(C)cc(O)c2cc1Br

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 1/20 0.40
ESR2 Q92731 1/20 0.40
NQO2 P16083 4/20 0.40
PDE4A P27815 1/20 0.39
PDE4D Q08499 1/20 0.39
AMY1A P0DUB6 1/20 0.38
AXL P30530 1/20 0.37
GRIN2D O15399 1/20 0.37
GRIN3B O60391 1/20 0.37
GRIN1 Q05586 1/20 0.37
GRIN2A Q12879 1/20 0.37
GRIN2B Q13224 1/20 0.37
GRIN2C Q14957 1/20 0.37
GRIN3A Q8TCU5 1/20 0.37
PDE3B Q13370 1/20 0.36
PDE3A Q14432 1/20 0.36
ALOX5 P09917 1/20 0.36
PTGS2 P35354 1/20 0.36
JAK3 P52333 2/20 0.36
ABCB1 P08183 1/20 0.36

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
SCHEMBL19185178 0.86 PDE4A (0.50) NQO2PDE4APDE4DPDE3BPDE3A
SCHEMBL5036306 0.81 MAPT (0.50) NQO2AMY1AAXLGRIN2DGRIN3B
SCHEMBL24791028 0.81 PDE4A (0.49) ESR1ESR2NQO2PDE4APDE4D
SCHEMBL24659389 0.81 SLC2A1 (0.50) MEN1KMT2AL3MBTL1POLBSLC2A1
SCHEMBL31353405 0.80 POLB (0.37) ESR1ESR2NQO2AMY1AKMT2A
SCHEMBL1274217 0.78 LCK (0.38) ESR1ESR2NQO2GRIN2DGRIN3B
SCHEMBL2893187 0.78 KLK7 (0.36) ESR1ESR2NQO2AMY1AJAK3
SCHEMBL24659937 0.78 HTR2A (0.36) ESR1ESR2PDE3BPDE3AMEN1
SCHEMBL24677720 0.77 L3MBTL1 (0.36) MEN1KMT2AL3MBTL1
SCHEMBL18450318 0.77 ESR1 (0.33) ESR1ESR2NQO2L3MBTL1POLB

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
CN-117024404-A Benzopyridine derivatives and uses thereof 四川汇宇制药股份有限公司 2023-11-10 CN disclosed
EP-1395564-B1 QUINOLINE DERIVATIVES AS LIGANDS FOR THE NEUROPEPTIDE Y RECEPTOR HOFFMANN LA ROCHE (CH) 2008-02-27 EP disclosed
US-20050049413-A1 Quinoline derivatives MUELLER WERNER (CH) 2005-03-03 US disclosed
US-6818767-B2 NEUROPEPTIDE Y (NPY) ANTAGONISTS FOR THE TREATMENT OR PREVENTION OF ARTHRITIS, CARDIOVASCULAR DISEASES, DIABETES, RENAL FAILURE, EATING DISORDERS, OR OBESITY HOFFMANN-LA ROCHE INC. 2004-11-16 US disclosed
US-20020198194-A1 Quinoline derivatives HOFFMANN-LA ROCHE INC. 2002-12-26 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-20020198194-A1 Quinoline derivatives NPY2R, NPY1R, NPY4R ESR1 2362/4885ESR2 1866/4885NQO2 101/4885
US-20050049413-A1 Quinoline derivatives NPY2R, NPY1R, NPY4R ESR1 2362/4885ESR2 1866/4885NQO2 101/4885

“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.