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Sugi Predict / Compounds / Doxorubicin

Doxorubicin

Doxorubicin

SCHEMBL28086230

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl

nearest known ligand 0.95

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

TOP2A

The experimentally established mechanism targets of Doxorubicin. 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
▸ TOP2A known ✓ P11388 4/20 0.95
▸ MEN1 O00255 9/20 0.95
▸ THRB P10828 9/20 0.95
▸ KMT2A Q03164 9/20 0.95
▸ BLM P54132 8/20 0.95
▸ RECQL P46063 7/20 0.95
▸ SMN1; SMN2 Q16637 6/20 0.95
▸ HIF1A Q16665 6/20 0.95
▸ TDP1 Q9NUW8 6/20 0.95
▸ BRCA1 P38398 6/20 0.95
▸ MAPT P10636 6/20 0.95
▸ S100A4 P26447 6/20 0.95
▸ MAPK1 P28482 4/20 0.95
▸ USP2 O75604 4/20 0.95
▸ CYP3A4 P08684 4/20 0.95
▸ PAX8 Q06710 4/20 0.95
▸ STAT6 P42226 4/20 0.95
▸ KDM4E B2RXH2 3/20 0.95
▸ ALDH1A1 P00352 3/20 0.95
▸ ABCB1 P08183 3/20 0.95

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
Doxorubicin SCHEMBL4019285 1.00 MEN1 (0.95) MEN1THRBKMT2ABLMRECQL
Doxorubicin SCHEMBL23753547 1.00 MEN1 (0.95) MEN1THRBKMT2ABLMRECQL
Epirubicin SCHEMBL18263941 0.99 MEN1 (0.95) MEN1THRBKMT2ABLMRECQL
Doxorubicin SCHEMBL147967 0.99 MEN1 (0.95) MEN1THRBKMT2ABLMRECQL
Epirubicin SCHEMBL1030848 0.99 MEN1 (0.95) MEN1THRBKMT2ABLMRECQL
Epirubicin SCHEMBL8183120 0.99 MEN1 (0.92) MEN1THRBKMT2ABLMRECQL
Epirubicin SCHEMBL94408 0.98 MEN1 (0.92) MEN1THRBKMT2ABLMRECQL
Doxorubicin SCHEMBL28183637 0.98 MEN1 (0.92) MEN1THRBKMT2ABLMRECQL
Doxorubicin SCHEMBL13858183 0.98 MEN1 (0.92) MEN1THRBKMT2ABLMRECQL
Epirubicin SCHEMBL28229817 0.97 MEN1 (0.97) MEN1THRBKMT2ABLMRECQL

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
CN-103717597-B Heterocyclic compounds as kinase inhibitors 原真股份有限公司 2017-07-04 — — CN disclosed
CN-103492389-B Pyrazolo [4,3-d] pyrimidine as inhibitors of kinases 原真股份有限公司 2016-09-14 — — CN disclosed