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Sugi Predict / Compounds / Erlotinib

Erlotinib

Erlotinib

SCHEMBL20721119

C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CC(=O)O

nearest known ligand 0.89

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

EGFR

The experimentally established mechanism targets of Erlotinib. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ EGFR known ✓ P00533 17/20 0.89
▸ ERBB2 P04626 7/20 0.89
▸ GAK O14976 3/20 0.89
▸ RIPK2 O43353 2/20 0.89
▸ BUB1 O43683 2/20 0.89
▸ STK10 O94804 2/20 0.89
▸ ABL1 P00519 2/20 0.89
▸ LCK P06239 2/20 0.89
▸ LYN P07948 2/20 0.89
▸ RET P07949 2/20 0.89
▸ SRC P12931 2/20 0.89
▸ FGFR2 P21802 2/20 0.89
▸ FECH P22830 2/20 0.89
▸ KDR P35968 2/20 0.89
▸ FLT3 P36888 2/20 0.89
▸ MAP3K1 Q13233 2/20 0.89
▸ ILK Q13418 2/20 0.89
▸ PLK4 O00444 1/20 0.89
▸ CIT O14578 1/20 0.89
▸ AURKA O14965 1/20 0.89

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
Erlotinib SCHEMBL482681 0.96 EGFR (0.89) EGFRERBB2GAKRIPK2BUB1
Erlotinib SCHEMBL2034496 0.95 EGFR (0.87) EGFRERBB2GAKRIPK2BUB1
Erlotinib SCHEMBL2037601 0.94 EGFR (0.85) EGFRERBB2GAKRIPK2BUB1
Erlotinib SCHEMBL29120903 0.94 EGFR (0.96) EGFRERBB2GAKRIPK2BUB1
Erlotinib SCHEMBL8413 0.94 EGFR (1.00) EGFRERBB2GAKRIPK2BUB1
Erlotinib SCHEMBL29351329 0.94 EGFR (1.00) EGFRERBB2GAKRIPK2BUB1
Erlotinib SCHEMBL30362833 0.94 EGFR (1.00) EGFRERBB2GAKRIPK2BUB1
Erlotinib SCHEMBL3667407 0.94 EGFR (1.00) EGFRERBB2GAKRIPK2BUB1
SCHEMBL1507567 0.94 EGFR (0.84) EGFRERBB2GAKRIPK2BUB1
Erlotinib SCHEMBL14861156 0.94 EGFR (0.84) EGFRERBB2GAKRIPK2BUB1

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-11971402-B2 Methods and reagents for determination and treatment of organotropic metastasis CORNELL UNIVERSITY (US) 2024-04-30 — — US disclosed
US-20190049435-A1 METHODS AND REAGENTS FOR DETERMINATION AND TREATMENT OF ORGANOTROPIC METASTASIS UNITED STATES GOVERNMENT 2019-02-14 — — US disclosed