SCHEMBL22066006

SCHEMBL22066006

C[C@H](NP(=O)(Oc1ccc(I)cc1C#N)Oc1cccc2ccccc12)C(=O)OCc1ccccc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ BTN3A1 O00481 1/20 0.38
▸ CASP1 P29466 2/20 0.35
▸ ALDH1A1 P00352 3/20 0.34
▸ KDM4E B2RXH2 2/20 0.34
▸ HPGD P15428 2/20 0.34
▸ GAA P10253 2/20 0.34
▸ MAPT P10636 2/20 0.34
▸ GLA P06280 1/20 0.34
▸ TDP1 Q9NUW8 1/20 0.34
▸ L3MBTL1 Q9Y468 1/20 0.34
▸ MRGPRX4 Q96LA9 1/20 0.34
▸ ELANE P08246 1/20 0.34
▸ SLC22A12 Q96S37 1/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ NPSR1 Q6W5P4 1/20 0.34
▸ XDH P47989 2/20 0.33
▸ CTSL P07711 1/20 0.33
▸ CTSB P07858 1/20 0.33
▸ CTSS P25774 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
SCHEMBL20833580 0.90 BTN3A1 (0.41) BTN3A1CASP1ALDH1A1GAAMAPT
SCHEMBL22066004 0.90 POLB (0.39) BTN3A1CASP1ALDH1A1KDM4EHPGD
SCHEMBL18973687 0.89 BTN3A1 (0.46) BTN3A1ALDH1A1KDM4EHPGDGAA
SCHEMBL22065164 0.89 BTN3A1 (0.40) BTN3A1CASP1ALDH1A1KDM4EHPGD
SCHEMBL22065648 0.87 BTN3A1 (0.39) BTN3A1CASP1ALDH1A1KDM4EHPGD
SCHEMBL22066005 0.86 BTN3A1 (0.38) BTN3A1CASP1ALDH1A1KDM4EHPGD
SCHEMBL22065052 0.86 BTN3A1 (0.38) BTN3A1CASP1ALDH1A1KDM4EGAA
SCHEMBL22065166 0.85 BTN3A1 (0.47) BTN3A1CASP1ALDH1A1GAAMAPT
SCHEMBL22066299 0.85 BTN3A1 (0.39) BTN3A1CASP1ALDH1A1KDM4EHPGD
SCHEMBL20833694 0.84 BTN3A1 (0.43) BTN3A1CASP1ALDH1A1GAAMAPT

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 4061/4885ALDH1A1 2573/4885
US-20220402962-A1 SYNTHESIS OF PHOSPHATE DERIVATIVES PNP, NTPCR, TYMP BTN3A1 2948/4885CASP1 3460/4885ALDH1A1 2781/4885

“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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