SCHEMBL4754853

SCHEMBL4754853

O=c1cc(N2CCNCC2)c2ncccc2[nH]1

nearest known ligand 0.54

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KDR P35968 1/20 0.54
HTR2A P28223 1/20 0.54
HTR2C P28335 1/20 0.54
SLC6A4 P31645 1/20 0.54
MAPT P10636 2/20 0.47
PARP1 P09874 1/20 0.43
HTR7 P34969 1/20 0.43
PLD1 Q13393 1/20 0.42
HTR6 P50406 2/20 0.41
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
NCF1 P14598 2/20 0.40
ADRB2 P07550 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
SCHEMBL4752641 0.78 KDR (0.51) KDRHTR2AHTR2CSLC6A4MAPT
SCHEMBL3616034 0.77 HTR2A (0.59) HTR2AHTR2CSLC6A4MAPTHTR7
SCHEMBL31521684 0.77 KDR (0.68) KDRHTR2AHTR7HTR6KDM4E
SCHEMBL5124241 0.77 KDR (0.68) KDRHTR2AHTR7HTR6KDM4E
Hydrochloric Acid SCHEMBL9128302 0.75 KDR (0.66) KDRHTR2AHTR7HTR6KDM4E
SCHEMBL4753880 0.72 KDR (0.61) KDRMAPTPARP1PLD1HTR6
SCHEMBL4751829 0.72 KDR (0.58) KDRPARP1PLD1HTR6KDM4E
SCHEMBL3561450 0.71 SLC6A4 (0.68) HTR2AHTR2CSLC6A4MAPTHTR7
SCHEMBL3624364 0.71 HTR6 (0.45) KDRHTR2AHTR2CSLC6A4MAPT
SCHEMBL10495676 0.71 HTR2C (0.68) HTR2AHTR2CSLC6A4HTR7PLD1

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 768/4885HTR2A 3810/4885HTR2C 4269/4885

“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.