SCHEMBL2700596

SCHEMBL2700596

COc1ccc2c(c1)CC(C(CCN)CCN1CCNCC1)CC2

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.46
DRD2 P14416 6/20 0.44
DRD3 P35462 5/20 0.44
KCNH2 Q12809 1/20 0.41
DRD4 P21917 3/20 0.41
HTR1A P08908 2/20 0.40
HTR2C P28335 1/20 0.40
HTR2B P41595 1/20 0.40
MTNR1A P48039 1/20 0.39
MTNR1B P49286 1/20 0.39
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
ACHE P22303 1/20 0.38
CYP19A1 P11511 1/20 0.38

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
SCHEMBL6334840 0.84 DRD2 (0.45) SIGMAR1DRD2DRD3DRD4HTR1A
SCHEMBL6635893 0.84 DRD2 (0.45) SIGMAR1DRD2DRD3DRD4HTR1A
SCHEMBL6343665 0.82 DRD2 (0.46) SIGMAR1DRD2DRD3DRD4HTR1A
SCHEMBL2702516 0.82 DRD2 (0.46) SIGMAR1DRD2DRD3DRD4MTNR1A
SCHEMBL5216890 0.79 DRD2 (0.49) SIGMAR1DRD2DRD3DRD4HTR1A
SCHEMBL5216589 0.79 DRD2 (0.49) SIGMAR1DRD2DRD3DRD4HTR1A
SCHEMBL6345240 0.74 CA1 (0.43) SIGMAR1DRD2DRD3DRD4HTR1A
SCHEMBL6335390 0.74 CA1 (0.43) SIGMAR1DRD2DRD3DRD4HTR1A
SCHEMBL6619572 0.73 DRD2 (0.43) SIGMAR1DRD2DRD3DRD4HTR1A
SCHEMBL6334436 0.72 SIGMAR1 (0.44) SIGMAR1DRD2DRD3HTR1ACA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9034877-B2 Bifunctional/polyfunctional dopamine D2/D3 agonist as neuroprotective agents for treatment of neurodegenerative diseases WAYNE STATE UNIVERSITY (US) 2015-05-19 US disclosed
US-20120108815-A1 BIFUNCTIONAL/POLYFUNCTIONAL DOPAMINE D2/D3 AGONIST AS NEUROPROTECTIVE AGENTS FOR TREATMENT OF NEURODEGENERATIVE DISEASES WAYNE STATE UNIVERSITY (US) 2012-05-03 US disclosed
WO-2010123995-A1 BIFUNCTIONAL/POLYFUNCTIONAL DOPAMINE D2/D3 AGONIST AS NEUROPROTECTIVE AGENTS FOR TREATMENT OF NEURODEGENERATIVE DISEASES WAYNE STATE UNIVERSITY (US) 2010-10-28 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-20120108815-A1 BIFUNCTIONAL/POLYFUNCTIONAL DOPAMINE D2/D3 AGONIST AS NEUROPROTECTIVE AGENTS FOR TREATMENT OF NEURODEGENERATIVE DISEASES DRD3, DRD2, SLC6A3 SIGMAR1 181/4885DRD2 2/4885DRD3 1/4885

“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.