SCHEMBL2030329

SCHEMBL2030329

COc1cc(C(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)ccc1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.40
▸ KMT2A Q03164 3/20 0.40
▸ MEN1 O00255 2/20 0.40
▸ CYP1A2 P05177 1/20 0.40
▸ CYP3A4 P08684 1/20 0.40
▸ CYP2C19 P33261 1/20 0.40
▸ LMNA P02545 3/20 0.40
▸ TDP1 Q9NUW8 1/20 0.39
▸ CHEK1 O14757 2/20 0.38
▸ SIRT6 Q8N6T7 1/20 0.38
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ MAPT P10636 2/20 0.36
▸ GAA P10253 1/20 0.35
▸ PTPN5 P54829 1/20 0.35
▸ GRM8 O00222 3/20 0.35
▸ GRM4 Q14833 3/20 0.35
▸ GRM6 O15303 2/20 0.35
▸ SMN1; SMN2 Q16637 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
SCHEMBL2032819 0.86 ALDH1A1 (0.42) ALDH1A1KMT2AMEN1CYP1A2CYP3A4
SCHEMBL2029333 0.84 ALDH1A1 (0.40) ALDH1A1KMT2AMEN1CYP1A2CYP3A4
SCHEMBL2032496 0.84 CHEK1 (0.41) ALDH1A1KMT2AMEN1CYP1A2CYP3A4
SCHEMBL2030686 0.80 ALDH1A1 (0.40) ALDH1A1CYP3A4LMNATDP1L3MBTL1
SCHEMBL2034209 0.78 PGK1 (0.45) ALDH1A1KMT2AMEN1CYP3A4LMNA
SCHEMBL23144086 0.77 ALDH1A1 (0.51) ALDH1A1KMT2AMEN1CYP1A2CYP3A4
SCHEMBL29811691 0.77 ALDH1A1 (0.51) ALDH1A1KMT2AMEN1CYP1A2CYP3A4
SCHEMBL4241671 0.72 ALDH1A1 (0.53) ALDH1A1KMT2AMEN1CYP3A4LMNA
SCHEMBL31363986 0.72 ALDH1A1 (0.53) ALDH1A1KMT2AMEN1CYP3A4LMNA
SCHEMBL9798929 0.71 CYP3A4 (0.42) ALDH1A1CYP1A2CYP3A4CYP2C19LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9096624-B2 Amino pyrimidine anticancer compounds OSI Pharmaceuticals, LLC (US) 2015-08-04 — — US disclosed
US-20130231306-A1 AMINO PYRIMIDINE ANTICANCER COMPOUNDS OSI Pharmaceuticals, LLC (US) 2013-09-05 — — US disclosed
US-8399433-B2 Amino pyrimidine anticancer compounds OSI Pharmaceuticals, LLC (US) 2013-03-19 — — US disclosed
EP-2438056-A2 AMINO PYRIMIDINE ANTICANCER COMPOUNDS OSI Pharmaceuticals, LLC (US) 2012-04-11 — — EP disclosed
US-20110136764-A1 AMINO PYRIMIDINE ANTICANCER COMPOUNDS OSI PHARMACEUTICALS, INC. (US) 2011-06-09 — — US disclosed
WO-2010141406-A2 AMINO PYRIMIDINE ANTICANCER COMPOUNDS OSI PHARMACEUTICALS, INC. (US) 2010-12-09 — — WO 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-20130231306-A1 AMINO PYRIMIDINE ANTICANCER COMPOUNDS DPYD, PTK2, TYMS ALDH1A1 1117/4885KMT2A 1592/4885MEN1 3486/4885
US-20110136764-A1 AMINO PYRIMIDINE ANTICANCER COMPOUNDS DPYD, PTK2, TYMS ALDH1A1 1117/4885KMT2A 1592/4885MEN1 3486/4885

“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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