SCHEMBL17691237

SCHEMBL17691237

[2H]C([2H])(C)O[C@@H]1CC(CO)N(C(=O)OCc2ccccc2)C1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ABCB1 P08183 1/20 0.43
POLB P06746 1/20 0.43
BDKRB2 P30411 2/20 0.43
HTR2C P28335 1/20 0.43
ITGB1 P05556 6/20 0.42
ITGA5 P08648 6/20 0.42
ITGB3 P05106 4/20 0.42
ITGAV P06756 4/20 0.42
PSEN1 P49768 1/20 0.41
PSEN2 P49810 1/20 0.41
APH1B Q8WW43 1/20 0.41
NCSTN Q92542 1/20 0.41
APH1A Q96BI3 1/20 0.41
PSENEN Q9NZ42 1/20 0.41
TSHR P16473 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
KDM4E B2RXH2 1/20 0.41
LMNA P02545 1/20 0.41
ITGB5 P18084 3/20 0.41
ITGA2B P08514 1/20 0.41

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
SCHEMBL30054860 0.92 ABCB1 (0.44) ABCB1POLBBDKRB2HTR2CITGB1
SCHEMBL18569430 0.92 ABCB1 (0.44) ABCB1POLBBDKRB2HTR2CITGB1
SCHEMBL16402973 0.92 ABCB1 (0.44) ABCB1POLBBDKRB2HTR2CITGB1
SCHEMBL6319947 0.87 POLB (0.45) POLBHTR2CPSEN1PSEN2APH1B
SCHEMBL17691469 0.87 ABCB1 (0.41) ABCB1POLBBDKRB2HTR2CITGB1
SCHEMBL116032 0.84 BDKRB2 (0.47) ABCB1BDKRB2ITGB1ITGA5ITGB3
SCHEMBL16402902 0.84 ITGB1 (0.42) ABCB1BDKRB2ITGB1ITGA5ITGB3
SCHEMBL3980427 0.84 ABCB1 (0.45) ABCB1POLBHTR2CITGB1ITGA5
SCHEMBL3902022 0.84 ABCB1 (0.45) ABCB1POLBHTR2CITGB1ITGA5
SCHEMBL6803097 0.84 POLB (0.43) POLBHTR2CPSEN1PSEN2APH1B

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-20160108027-A1 SUBSTITUTED BENZOXAZOLES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-04-21 US disclosed
US-20160108039-A1 TRIAZOLOPYRIDINES AS THROMBIN INHIBITORS FOR THE TREATMENT OF THROMBOEMBOLIC DISEASES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-04-21 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-20160108027-A1 SUBSTITUTED BENZOXAZOLES TBXA2R, XDH, CYP4X1 ABCB1 134/4885POLB 2395/4885BDKRB2 187/4885
US-20160108039-A1 TRIAZOLOPYRIDINES AS THROMBIN INHIBITORS FOR THE TREATMENT OF THROMBOEMBOLIC DISEASES PLAT, TFPI, SERPINC1 ABCB1 488/4885POLB 2767/4885BDKRB2 203/4885

“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.