SCHEMBL22065052

SCHEMBL22065052

C[C@H](NP(=O)(Oc1c(I)cccc1C#N)Oc1cccc2ccccc12)C(=O)OCc1ccccc1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ BTN3A1 O00481 1/20 0.38
▸ CASP1 P29466 2/20 0.35
▸ MAPK1 P28482 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ MAPT P10636 2/20 0.34
▸ ELANE P08246 2/20 0.34
▸ ALDH1A1 P00352 2/20 0.34
▸ GAA P10253 2/20 0.34
▸ MAPK14 Q16539 1/20 0.34
▸ MEN1 O00255 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ PSMB5 P28074 1/20 0.34
▸ CTSL P07711 1/20 0.33
▸ CTSB P07858 1/20 0.33
▸ CTSS P25774 1/20 0.33
▸ CTSK P43235 1/20 0.33
▸ ATM Q13315 1/20 0.33
▸ PRTN3 P24158 1/20 0.33

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
SCHEMBL22065165 0.91 BTN3A1 (0.42) BTN3A1CASP1MAPTELANEALDH1A1
SCHEMBL20833580 0.90 BTN3A1 (0.41) BTN3A1CASP1MAPK1SMN1; SMN2MAPT
SCHEMBL22066002 0.90 BTN3A1 (0.38) BTN3A1CASP1MAPK1SMN1; SMN2MAPT
SCHEMBL18973563 0.89 BTN3A1 (0.47) BTN3A1MAPTELANEALDH1A1CTSL
SCHEMBL20833694 0.87 BTN3A1 (0.43) BTN3A1CASP1MAPTELANEALDH1A1
SCHEMBL22065157 0.87 BTN3A1 (0.39) BTN3A1CASP1MAPTELANEALDH1A1
SCHEMBL22066006 0.86 BTN3A1 (0.38) BTN3A1CASP1MAPTELANEALDH1A1
SCHEMBL22065801 0.86 BTN3A1 (0.42) BTN3A1CASP1MAPK1SMN1; SMN2MAPT
SCHEMBL22066005 0.85 BTN3A1 (0.38) BTN3A1CASP1SMN1; SMN2MAPTELANE
SCHEMBL22066300 0.85 BTN3A1 (0.39) BTN3A1CASP1MAPTELANEALDH1A1

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-20220402962-A1 SYNTHESIS OF PHOSPHATE DERIVATIVES NuCana plc (GB) 2022-12-22 — — US disclosed
US-20200181186-A1 SYNTHESIS OF PHOSPHATE DERIVATIVES NuCana plc (GB) 2020-06-11 — — 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-20200181186-A1 SYNTHESIS OF PHOSPHATE DERIVATIVES PPA1, PPIP5K2, TYMP BTN3A1 4531/4885CASP1 4061/4885MAPK1 2449/4885
US-20220402962-A1 SYNTHESIS OF PHOSPHATE DERIVATIVES PNP, NTPCR, TYMP BTN3A1 2948/4885CASP1 3460/4885MAPK1 3085/4885

“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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