Sugi Predict

Sugi Predict / Compounds / SCHEMBL4023616

SCHEMBL4023616

SCHEMBL4023616

COc1cc(Nc2nc3cc([N+](=O)[O-])ccc3nc2-c2ccccc2)cc(OC)c1

nearest known ligand 0.73

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ TYMS P04818 5/20 0.73
▸ ABCG2 Q9UNQ0 12/20 0.57
▸ DHFR P00374 1/20 0.56
▸ MEN1 O00255 2/20 0.50
▸ MAPT P10636 2/20 0.50
▸ KMT2A Q03164 2/20 0.50
▸ ALDH1A1 P00352 1/20 0.50
▸ CYP3A4 P08684 1/20 0.50
▸ CYP2C9 P11712 1/20 0.50
▸ CYP2C19 P33261 1/20 0.50
▸ L3MBTL1 Q9Y468 1/20 0.50
▸ GUCY1B2 O75343 1/20 0.50
▸ GUCY1A2 P33402 1/20 0.50
▸ GUCY1A1 Q02108 1/20 0.50
▸ GUCY1B1 Q02153 1/20 0.50
▸ GAA P10253 1/20 0.50
▸ SMN1; SMN2 Q16637 1/20 0.50

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
SCHEMBL2301525 0.82 PIK3CD (0.68) TYMSABCG2MEN1MAPTKMT2A
SCHEMBL4019255 0.81 TYMS (0.61) TYMSDHFRMAPTALDH1A1L3MBTL1
SCHEMBL19129462 0.80 ABCG2 (0.67) ABCG2MAPTGUCY1B2GUCY1A2GUCY1A1
SCHEMBL19129498 0.78 GUCY1B2 (0.71) TYMSABCG2MEN1MAPTKMT2A
SCHEMBL17598175 0.76 GUCY1B2 (0.76) ABCG2MEN1MAPTKMT2AALDH1A1
SCHEMBL19129482 0.76 GUCY1B2 (0.64) TYMSABCG2MEN1MAPTKMT2A
SCHEMBL28037045 0.75 KMT2A (0.67) MEN1MAPTKMT2AALDH1A1CYP3A4
SCHEMBL28037442 0.75 KMT2A (0.67) MEN1MAPTKMT2AALDH1A1CYP3A4
SCHEMBL27901724 0.75 PIK3CA (0.58) TYMSDHFRMEN1MAPTKMT2A
SCHEMBL4018007 0.75 TYMS (0.59) TYMSDHFRMAPTALDH1A1L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8877757-B2 Pyrazine derivatives and use as PI3K inhibitors MERCK SERONO SA (CH) 2014-11-04 — — US disclosed
US-20110319410-A1 PYRAZINE DERIVATIVES AND USE AS PI3K INHIBITORS MERCK SERONO SA (CH) 2011-12-29 — — US disclosed
US-20110312960-A1 PYRAZINE DERIVATIVES AND USE AS PI3K INHIBITORS MERCK SERONO SA (CH) 2011-12-22 — — US disclosed
US-8071597-B2 Pyrazine compounds and uses as PI3K inhibitors MERCK SERONO SA (CH) 2011-12-06 — — US disclosed
US-20090082356-A1 Pyrazine Derivatives and Use as P13k Inhibitors MERCK SERONO SA (CH) 2009-03-26 — — 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 (3 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-20090082356-A1 Pyrazine Derivatives and Use as P13k Inhibitors PI4KA, PIP5K1B, PDPK1 TYMS 1605/4885ABCG2 3857/4885DHFR 4026/4885
US-20110312960-A1 PYRAZINE DERIVATIVES AND USE AS PI3K INHIBITORS PIK3R5, PIK3CD, PIK3CA TYMS 822/4885ABCG2 3576/4885DHFR 3763/4885
US-20110319410-A1 PYRAZINE DERIVATIVES AND USE AS PI3K INHIBITORS PIK3R5, PIK3CD, PIK3CA TYMS 822/4885ABCG2 3576/4885DHFR 3763/4885

“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.