SCHEMBL13063129

SCHEMBL13063129

CN(CCC(=O)NCCCCN1CCN(C(=O)OC(C)(C)C)CC1)Sc1cccc(Cl)c1Cl

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ DRD2 P14416 15/20 0.52
▸ DRD3 P35462 11/20 0.49
▸ DRD4 P21917 8/20 0.44
▸ OPRM1 P35372 2/20 0.44
▸ FAAH O00519 1/20 0.42
▸ CNR1 P21554 1/20 0.42
▸ ACKR3 P25106 1/20 0.42
▸ THRB P10828 1/20 0.42
▸ KEAP1 Q14145 1/20 0.41
▸ NFE2L2 Q16236 1/20 0.41
▸ HTR1A P08908 1/20 0.40
▸ ADRA1D P25100 1/20 0.40
▸ ADRA1A P35348 1/20 0.40
▸ ADRA1B P35368 1/20 0.40
▸ SIGMAR1 Q99720 1/20 0.40

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
SCHEMBL13063119 0.88 DRD2 (0.52) DRD2DRD3DRD4OPRM1FAAH
SCHEMBL13063379 0.88 DRD2 (0.48) DRD2DRD3DRD4OPRM1FAAH
SCHEMBL3439799 0.85 DRD2 (0.48) DRD2DRD3DRD4OPRM1
SCHEMBL13063127 0.84 DRD2 (0.48) DRD2DRD3DRD4OPRM1FAAH
SCHEMBL3440064 0.84 DRD2 (0.53) DRD2DRD3DRD4OPRM1FAAH
SCHEMBL13063350 0.80 MAPT (0.49) —
SCHEMBL12047501 0.75 DRD2 (0.46) DRD2DRD3
SCHEMBL3439732 0.73 DRD2 (0.52) DRD2DRD3DRD4OPRM1FAAH
SCHEMBL31330228 0.70 ACKR3 (0.62) DRD2DRD3DRD4ACKR3HTR1A
SCHEMBL3439982 0.70 DRD2 (0.48) DRD2DRD3DRD4OPRM1HTR1A

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-7858618-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-12-28 — — US disclosed
US-20090137545-A1 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-05-28 — — 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-20090137545-A1 Compounds ADORA2B, ABCB11, CYP11B1 DRD2 45/4885DRD3 33/4885DRD4 28/4885

“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.

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