SCHEMBL3136449

SCHEMBL3136449

O=C1[C@H]2CN(Cc3ccccc3)C[C@H]2c2cccc3c2N1CCCO3

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 12/20 0.48
DRD3 P35462 10/20 0.48
DPP4 P27487 1/20 0.38
CYP2D6 P10635 1/20 0.38
SCN5A Q14524 1/20 0.38
SCN9A Q15858 1/20 0.38
SIGMAR1 Q99720 3/20 0.37
HTR2A P28223 2/20 0.37
HTR2C P28335 2/20 0.37
HTR1A P08908 1/20 0.37
ACHE P22303 1/20 0.37

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
SCHEMBL3136453 1.00 DRD2 (0.48) DRD2DRD3DPP4CYP2D6SCN5A
SCHEMBL3137699 0.81 SIGMAR1 (0.43) DRD2DRD3DPP4SCN5ASCN9A
SCHEMBL3138000 0.81 SIGMAR1 (0.43) DRD2DRD3DPP4SCN5ASCN9A
SCHEMBL3141799 0.81 SIGMAR1 (0.43) DRD2DRD3DPP4SCN5ASCN9A
SCHEMBL3127418 0.81 SIGMAR1 (0.43) DRD2DRD3DPP4SCN5ASCN9A
SCHEMBL3137694 0.81 SIGMAR1 (0.43) DRD2DRD3DPP4SCN5ASCN9A
SCHEMBL13270119 0.80 SIGMAR1 (0.43) DRD2DRD3DPP4SCN5ASCN9A
SCHEMBL3136874 0.78 SIGMAR1 (0.48) DRD2DRD3DPP4SCN5ASCN9A
SCHEMBL13268688 0.78 SIGMAR1 (0.48) DRD2DRD3DPP4SCN5ASCN9A
SCHEMBL8314148 0.70 DRD2 (0.60) DRD2DRD3DPP4SCN5AHTR2A

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
EP-1399445-B9 SUBSTITUTED PYRROLOQUINOLINES AND PYRIDOQUINOLINES AS SEROTONIN AGONISTS AND ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2010-07-21 EP disclosed
EP-1399445-B1 SUBSTITUTED PYRROLOQUINOLINES AND PYRIDOQUINOLINES AS SEROTONIN AGONISTS AND ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2009-08-05 EP disclosed
US-6777406-B2 SUCH AS PYRIDO(3,2,1-IJ)PYRROLO(3,4-C)QUINOLIN-8-ONE DERI-VATIVES; CENTRAL NERVOUS SYSTEM DISORDERS; GASTROINTESTINAL DISORDERS BRISTOL-MYERS SQUIBB PHARMA COMPANY 2004-08-17 US disclosed
US-20040092502-A1 SUBSTITUTED PYRROLOQUINOLINES AND PYRIDOQUINOLINES AS SEROTONIN AGONISTS AND ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY, (FORMERLY D/B/A DUPONT PHARMACEUTICALS COMPANY) 2004-05-13 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 (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-20040092502-A1 SUBSTITUTED PYRROLOQUINOLINES AND PYRIDOQUINOLINES AS SEROTONIN AGONISTS AND ANTAGONISTS HTR1B, HTR2B, HTR1A DRD2 37/4885DRD3 65/4885DPP4 1425/4885

“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.