SCHEMBL13404398

SCHEMBL13404398

COc1ccc(-c2ccc(C#N)cc2)cc1COCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 7/20 0.54
GPR119 Q8TDV5 3/20 0.42
SLC6A4 P31645 1/20 0.40
KCNH2 Q12809 1/20 0.40
CCR5 P51681 1/20 0.39
OPRD1 P41143 1/20 0.39
OPRK1 P41145 1/20 0.39
PDE4A P27815 1/20 0.39
PDE4B Q07343 1/20 0.39
PDE4C Q08493 1/20 0.39
PDE4D Q08499 1/20 0.39
EGLN2 Q96KS0 1/20 0.39
JAK2 O60674 1/20 0.39
JAK1 P23458 1/20 0.39

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
SCHEMBL3586504 0.91 TACR1 (0.50) TACR1SLC6A4KCNH2
SCHEMBL13404393 0.88 TACR1 (0.56) TACR1GPR119CCR5OPRD1OPRK1
SCHEMBL13404397 0.88 TACR1 (0.51) TACR1GPR119SLC6A4KCNH2OPRD1
SCHEMBL13404473 0.84 TACR1 (0.64) TACR1GPR119
SCHEMBL3590159 0.84 TACR1 (0.60) TACR1SLC6A4KCNH2CCR5PDE4A
SCHEMBL13404386 0.84 TACR1 (0.60) TACR1CCR5OPRD1OPRK1PDE4A
SCHEMBL13404474 0.83 TACR1 (0.62) TACR1
SCHEMBL2434104 0.82 TACR1 (0.49) TACR1GPR119SLC6A4KCNH2CCR5
SCHEMBL2428733 0.82 TACR1 (0.49) TACR1GPR119SLC6A4KCNH2CCR5
SCHEMBL2426018 0.82 TACR1 (0.49) TACR1GPR119SLC6A4KCNH2CCR5

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-8383821-B2 NK-1 and serotonin transporter inhibitors BRISTOL-MEYERS SQUIBB COMPANY (US) 2013-02-26 US disclosed
US-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-08 US disclosed
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-10-25 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 (2 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-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors SLC6A4, TPH1, SLC6A2 TACR1 19/4885GPR119 298/4885SLC6A4 1/4885
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS SLC6A4, TPH1, SLC6A2 TACR1 19/4885GPR119 298/4885SLC6A4 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.