SCHEMBL5098944

SCHEMBL5098944

C[C@@H]1CN(c2csc3cc(C#N)ccc23)CCN1CC[C@@H]1OCCc2cc(Cn3ccnc3)ccc21

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HTR1D P28221 10/20 0.53
SLC6A4 P31645 10/20 0.53
HTR1B P28222 7/20 0.53
HTR1A P08908 7/20 0.53
CYP11B1 P15538 4/20 0.36
CYP19A1 P11511 2/20 0.36
CYP11B2 P19099 2/20 0.36
PARP1 P09874 3/20 0.35
TNK1 Q13470 2/20 0.35
TNK2 Q07912 1/20 0.35
DRD2 P14416 1/20 0.34
ADRA1D P25100 1/20 0.34
ADRA1A P35348 1/20 0.34
ADRA1B P35368 1/20 0.34
TBXAS1 P24557 2/20 0.34
FNTA P49354 1/20 0.34
FNTB P49356 1/20 0.34
PGGT1B P53609 1/20 0.34

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
SCHEMBL5098906 0.88 HTR1D (0.54) HTR1DSLC6A4HTR1BHTR1APARP1
SCHEMBL5088717 0.88 HTR1D (0.54) HTR1DSLC6A4HTR1BHTR1ACYP19A1
SCHEMBL5097863 0.85 HTR1D (0.55) HTR1DSLC6A4HTR1BHTR1APARP1
SCHEMBL5099025 0.85 HTR1D (0.55) HTR1DSLC6A4HTR1BHTR1APARP1
SCHEMBL5097776 0.84 HTR1D (0.61) HTR1DSLC6A4HTR1BHTR1ADRD2
SCHEMBL5090873 0.84 HTR1D (0.59) HTR1DSLC6A4HTR1BHTR1APARP1
SCHEMBL5092305 0.84 HTR1D (0.56) HTR1DSLC6A4HTR1BHTR1APARP1
SCHEMBL5093551 0.83 HTR1D (0.54) HTR1DSLC6A4HTR1BHTR1ADRD2
SCHEMBL5092392 0.83 HTR1D (0.54) HTR1DSLC6A4HTR1BHTR1APARP1
SCHEMBL5092256 0.83 HTR1D (0.55) HTR1DSLC6A4HTR1BHTR1ADRD2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7335660-B2 Isochroman compounds for treatment of CNS disorders ELI LILLY AND COMPANY (US) 2008-02-26 US disclosed
US-20050014750-A1 Isochroman compounds for treatment of cns disorders ELI LILLY AND COMPANY 2005-01-20 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-20050014750-A1 Isochroman compounds for treatment of cns disorders INA, CNR2, CNR1 HTR1D 201/4885SLC6A4 506/4885HTR1B 185/4885

“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.