SCHEMBL4880225

SCHEMBL4880225

COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2c1ccc(C#N)c2ccccc12

nearest known ligand 0.61

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 2/20 0.61
SLC6A2 P23975 2/20 0.61
SLC6A4 P31645 2/20 0.61
SLC6A3 Q01959 2/20 0.61
MAPT P10636 1/20 0.61
MAOA P21397 1/20 0.61
SCN1A P35498 1/20 0.61
SCN2A Q99250 1/20 0.61
SIGMAR1 Q99720 1/20 0.61
SCN3A Q9NY46 1/20 0.61

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
SCHEMBL4879636 0.80 AR (0.62) SLC6A4
Cocaine SCHEMBL22637039 0.78 KCNH2 (0.89) KCNH2SLC6A2SLC6A4SLC6A3MAPT
Cocaine SCHEMBL20854528 0.77 KCNH2 (0.98) KCNH2SLC6A2SLC6A4SLC6A3MAPT
Cocaine SCHEMBL13624557 0.76 KCNH2 (1.00) KCNH2SLC6A2SLC6A4SLC6A3MAPT
Cocaine SCHEMBL21931 0.76 KCNH2 (1.00) KCNH2SLC6A2SLC6A4SLC6A3MAPT
Cocaine SCHEMBL23086019 0.76 KCNH2 (1.00) KCNH2SLC6A2SLC6A4SLC6A3MAPT
Cocaine SCHEMBL21189582 0.76 KCNH2 (1.00) KCNH2SLC6A2SLC6A4SLC6A3MAPT
Cocaine SCHEMBL16922143 0.76 KCNH2 (1.00) KCNH2SLC6A2SLC6A4SLC6A3MAPT
Cocaine SCHEMBL10066803 0.76 KCNH2 (1.00) KCNH2SLC6A2SLC6A4SLC6A3MAPT
Cocaine SCHEMBL5991910 0.76 KCNH2 (1.00) KCNH2SLC6A2SLC6A4SLC6A3MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7268232-B2 Androgen receptor modulators and method of treating disease using the same ACADIA PHARMACEUTICALS INC. (US) 2007-09-11 US claimed
US-20060014739-A1 Androgen receptor modulators and method of treating disease using the same ACADIA PHARMACEUTICALS INC. 2006-01-19 US claimed
US-20080009489-A1 ANDROGEN RECEPTOR MODULATORS AND METHOD OF TREATING DISEASE USING THE SAME ACADIAN PHARMACEUTICALS, INC. (US) 2008-01-10 US disclosed
US-7268232-B2 Androgen receptor modulators and method of treating disease using the same ACADIA PHARMACEUTICALS INC. (US) 2007-09-11 US disclosed
US-20070004679-A1 Androgen receptor modulators and methods of treating disease using the same ACADIA PHARMACEUTICALS INC. 2007-01-04 US disclosed
US-20060014739-A1 Androgen receptor modulators and method of treating disease using the same ACADIA PHARMACEUTICALS INC. 2006-01-19 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 (3 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-20060014739-A1 Androgen receptor modulators and method of treating disease using the same NR5A1, AR, CYP17A1 KCNH2 4767/4885SLC6A2 2419/4885SLC6A4 2469/4885
US-20070004679-A1 Androgen receptor modulators and methods of treating disease using the same NR5A1, AR, ESRRA KCNH2 4782/4885SLC6A2 2564/4885SLC6A4 2497/4885
US-20080009489-A1 ANDROGEN RECEPTOR MODULATORS AND METHOD OF TREATING DISEASE USING THE SAME NR5A1, AR, CYP17A1 KCNH2 4767/4885SLC6A2 2419/4885SLC6A4 2469/4885

“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.