SCHEMBL5019959

SCHEMBL5019959

[2H]C([2H])(c1c[nH]c2cc(F)ccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.43
TGM2 P21980 2/20 0.42
DRD4 P21917 2/20 0.42
SIGMAR1 Q99720 1/20 0.42
HTR6 P50406 2/20 0.39
ACHE P22303 3/20 0.38
GPR84 Q9NQS5 1/20 0.37
PTGDR2 Q9Y5Y4 1/20 0.36
SSTR1 P30872 1/20 0.36
SSTR4 P31391 1/20 0.36
SSTR3 P32745 1/20 0.36
BCHE P06276 2/20 0.36
PSEN1 P49768 1/20 0.35
PSEN2 P49810 1/20 0.35
APH1B Q8WW43 1/20 0.35
NCSTN Q92542 1/20 0.35
APH1A Q96BI3 1/20 0.35
PSENEN Q9NZ42 1/20 0.35

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
SCHEMBL29993238 0.91 POLB (0.44) POLBTGM2DRD4SIGMAR1HTR6
SCHEMBL12944882 0.91 POLB (0.44) POLBTGM2DRD4SIGMAR1HTR6
SCHEMBL943113 0.91 POLB (0.44) POLBTGM2DRD4SIGMAR1HTR6
SCHEMBL5019942 0.91 POLB (0.44) POLBTGM2DRD4SIGMAR1HTR6
SCHEMBL5019960 0.88 TGM2 (0.40) POLBTGM2DRD4SIGMAR1HTR6
SCHEMBL19540487 0.82 TGM2 (0.43) POLBTGM2DRD4SIGMAR1HTR6
SCHEMBL952698 0.82 POLB (0.42) POLBTGM2PTGDR2PSEN1PSEN2
SCHEMBL16791288 0.81 TGM2 (0.42) POLBTGM2DRD4SIGMAR1HTR6
SCHEMBL818307 0.80 POLB (0.48) POLBTGM2DRD4SIGMAR1PTGDR2
SCHEMBL820580 0.80 POLB (0.48) POLBTGM2DRD4SIGMAR1PTGDR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140073579-A1 SMAC Mimetic TETRALOGIC PHARMACEUTICALS CORP. (US) 2014-03-13 US disclosed
US-20130012564-A1 SMAC Mimetic TETRALOGIC PHARMACEUTICALS CORP. (US) 2013-01-10 US disclosed
US-8283372-B2 2-(1H-indol-3-ylmethyl)-pyrrolidine dimer as a SMAC mimetic TETRALOGIC PHARMACEUTICALS CORP. (US) 2012-10-09 US disclosed
US-20120115922-A1 SMAC MIMETEC MEDIVIR AB (SE) 2012-05-10 US disclosed
US-20110003877-A1 SMAC Mimetic TETRALOGIC PHARMACEUTICALS CORPORATION (US) 2011-01-06 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 (4 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-20130012564-A1 SMAC Mimetic SMARCC1, SMARCC2, MCL1 POLB 126/4885TGM2 3272/4885DRD4 4882/4885
US-20110003877-A1 SMAC Mimetic SMARCC1, SMARCC2, MCL1 POLB 126/4885TGM2 3272/4885DRD4 4882/4885
US-20120115922-A1 SMAC MIMETEC SMARCC1, SMARCC2, SMARCE1 POLB 83/4885TGM2 3340/4885DRD4 4877/4885
US-20140073579-A1 SMAC Mimetic SMARCC1, SMARCC2, MCL1 POLB 126/4885TGM2 3272/4885DRD4 4882/4885

“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.