SCHEMBL22066005

SCHEMBL22066005

C[C@H](NP(=O)(Oc1ccc(C#N)cc1I)Oc1cccc2ccccc12)C(=O)OCc1ccccc1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ BTN3A1 O00481 1/20 0.38
▸ ALDH1A1 P00352 2/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ HPGD P15428 1/20 0.36
▸ RAB9A P51151 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ NPSR1 Q6W5P4 1/20 0.36
▸ MRGPRX4 Q96LA9 4/20 0.35
▸ GPR34 Q9UPC5 1/20 0.35
▸ CASP1 P29466 1/20 0.35
▸ MMP13 P45452 1/20 0.34
▸ ELANE P08246 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ EGLN2 Q96KS0 1/20 0.34
▸ EGLN1 Q9GZT9 1/20 0.34
▸ GAA P10253 1/20 0.34
▸ MAPT P10636 1/20 0.34
▸ PPIA P62937 1/20 0.34
▸ PTPN1 P18031 1/20 0.34

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
SCHEMBL22066001 0.90 MRGPRX4 (0.43) BTN3A1ALDH1A1HPGDMRGPRX4GPR34
SCHEMBL18973562 0.89 BTN3A1 (0.46) BTN3A1MRGPRX4GPR34ELANESMN1; SMN2
SCHEMBL22065164 0.89 BTN3A1 (0.40) BTN3A1ALDH1A1KDM4EHPGDRAB9A
SCHEMBL22065159 0.88 BTN3A1 (0.45) BTN3A1ALDH1A1GPR34CASP1ELANE
SCHEMBL20833694 0.87 BTN3A1 (0.43) BTN3A1ALDH1A1KMT2AMRGPRX4CASP1
SCHEMBL22065646 0.87 POLB (0.41) BTN3A1ALDH1A1KDM4EHPGDRAB9A
SCHEMBL22066006 0.86 BTN3A1 (0.38) BTN3A1ALDH1A1KDM4EHPGDRAB9A
SCHEMBL20833580 0.85 BTN3A1 (0.41) BTN3A1ALDH1A1KMT2AMRGPRX4CASP1
SCHEMBL22066298 0.85 TACR1 (0.42) BTN3A1ALDH1A1KDM4EHPGDRAB9A
SCHEMBL22065052 0.85 BTN3A1 (0.38) BTN3A1ALDH1A1KDM4EKMT2ACASP1

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 4531/4885ALDH1A1 2573/4885KDM4E 2047/4885
US-20220402962-A1 SYNTHESIS OF PHOSPHATE DERIVATIVES PNP, NTPCR, TYMP BTN3A1 2948/4885ALDH1A1 2781/4885KDM4E 2479/4885

“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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