SCHEMBL18181781

SCHEMBL18181781

COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc([N+](=O)[O-])c(Nc2ccccc2OC)n1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALK Q9UM73 10/20 0.58
▸ EGFR P00533 8/20 0.54
▸ PLK1 P53350 3/20 0.53
▸ INSR P06213 3/20 0.50
▸ NPM1 P06748 1/20 0.50
▸ IGF1R P08069 2/20 0.49
▸ CDC7 O00311 1/20 0.47
▸ PLK4 O00444 1/20 0.47
▸ CHEK1 O14757 1/20 0.47
▸ DCLK1 O15075 1/20 0.47
▸ CHUK O15111 1/20 0.47
▸ PDPK1 O15530 1/20 0.47
▸ DAPK3 O43293 1/20 0.47
▸ DYRK3 O43781 1/20 0.47
▸ JAK2 O60674 1/20 0.47
▸ ROCK2 O75116 1/20 0.47
▸ PRKD3 O94806 1/20 0.47
▸ MAP4K4 O95819 1/20 0.47
▸ PAK4 O96013 1/20 0.47
▸ CHEK2 O96017 1/20 0.47

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
SCHEMBL21846973 0.90 EGFR (0.62) ALKEGFRINSRIGF1RMET
SCHEMBL21846985 0.90 ALK (0.54) ALKEGFRPLK1INSRNPM1
SCHEMBL18181767 0.88 ALK (0.60) ALKEGFRINSRNPM1IGF1R
SCHEMBL21847024 0.82 EGFR (0.56) ALKEGFRINSRNPM1IGF1R
SCHEMBL21847007 0.82 EGFR (0.65) ALKEGFRINSRIGF1RMET
SCHEMBL18181788 0.79 ALK (0.69) ALKEGFRINSRNPM1IGF1R
SCHEMBL29832835 0.79 EGFR (0.60) ALKEGFRMET
SCHEMBL21847026 0.79 EGFR (0.70) ALKEGFRINSRIGF1RMET
SCHEMBL21847019 0.79 EGFR (0.60) ALKEGFRMET
SCHEMBL28364756 0.78 EGFR (0.59) ALKEGFRMET

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-20180127420-A1 CONDENSED-RING PYRIMIDYLAMINO DERIVATIVE, PREPARATION METHOD THEREFOR, AND INTERMEDIATE, PHARMACEUTICAL COMPOSITION AND APPLICATIONS THEREOF GUANGZHOU MAXINOVEL PHARMACEUTICALS CO., LTD. (CN) 2018-05-10 — — US disclosed
WO-2016169504-A1 CONDENSED-RING PYRIMIDYLAMINO DERIVATIVE, PREPARATION METHOD THEREFOR, AND INTERMEDIATE, PHARMACEUTICAL COMPOSITION AND APPLICATIONS THEREOF 广州再极医药科技有限公司 2016-10-27 — — 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 (1 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-20180127420-A1 CONDENSED-RING PYRIMIDYLAMINO DERIVATIVE, PREPARATION METHOD THEREFOR, AND INTERMEDIATE, PHARMACEUTICAL COMPOSITION AND APPLICATIONS THEREOF PDK1, WEE1, DCK ALK 770/4885EGFR 2106/4885PLK1 42/4885

“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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