SCHEMBL4752641

SCHEMBL4752641

O=c1cc(N2CCNCC2)c2cccnc2[nH]1

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KDR P35968 2/20 0.51
NCF1 P14598 5/20 0.50
ADRB2 P07550 4/20 0.50
MAPT P10636 2/20 0.47
ADRB1 P08588 1/20 0.47
HTR2A P28223 1/20 0.47
HTR2C P28335 1/20 0.47
SLC6A4 P31645 1/20 0.47
HTR7 P34969 1/20 0.43
LATS1 O95835 1/20 0.42
AURKA O14965 1/20 0.42
PARP1 P09874 1/20 0.42

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
SCHEMBL4754853 0.78 KDR (0.54) KDRNCF1ADRB2MAPTHTR2A
SCHEMBL5124241 0.77 KDR (0.68) KDRNCF1ADRB2ADRB1HTR2A
SCHEMBL31521684 0.77 KDR (0.68) KDRNCF1ADRB2ADRB1HTR2A
SCHEMBL20111997 0.77 HTR2A (0.51) NCF1ADRB2MAPTHTR2AHTR2C
Hydrochloric Acid SCHEMBL9128302 0.75 KDR (0.66) KDRNCF1ADRB2ADRB1HTR2A
SCHEMBL4751829 0.75 KDR (0.58) KDRNCF1ADRB2ADRB1LATS1
SCHEMBL4753880 0.75 KDR (0.61) KDRNCF1ADRB2MAPTLATS1
Hydrochloric Acid SCHEMBL29691597 0.75 NCF1 (0.50) NCF1ADRB2MAPT
Hydrochloric Acid SCHEMBL26679882 0.75 NCF1 (0.50) NCF1ADRB2MAPT
SCHEMBL2884262 0.72 NCF1 (0.79) NCF1ADRB2MAPTADRB1HTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101466681-A Tumor necrosis factor alpha inhibitors and their use in the treatment of human diseases AVANIR PHARMACEUTICALS (US) 2009-06-24 CN disclosed
EP-1996553-A2 TUMOR NECROSIS FACTOR ALPHA INHIBITORS AND THEIR USE IN THE TREATMENT OF HUMAN DISEASES Avanir Pharmaceuticals (US) 2008-12-03 EP disclosed
US-20080139551-A1 TUMOR NECROSIS FACTOR ALPHA INHIBITORS AND THEIR USE IN THE TREATMENT OF HUMAN DISEASES AVANIR PHARMACEUTICALS (US) 2008-06-12 US disclosed
WO-2007109251-A2 TUMOR NECROSIS FACTOR ALPHA INHIBITORS AND THEIR USE IN THE TREATMENT OF HUMAN DISEASES AVANIR PHARMACEUTICALS (US) 2007-09-27 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 (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-20080139551-A1 TUMOR NECROSIS FACTOR ALPHA INHIBITORS AND THEIR USE IN THE TREATMENT OF HUMAN DISEASES TNF, TNFRSF1A, TNFRSF9 KDR 768/4885NCF1 35/4885ADRB2 1830/4885

“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.