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Calyculin B

Calyculin B

SCHEMBL29809573

COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ PTPN1 P18031 2/20 1.00
▸ PPP6C O00743 1/20 1.00
▸ PPP1CC P36873 1/20 1.00
▸ HTT P42858 1/20 1.00
▸ PPP5C P53041 1/20 1.00
▸ PPP2CA P67775 1/20 1.00
▸ PPP2R5A Q15172 1/20 1.00
▸ SMN1; SMN2 Q16637 1/20 1.00

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
Calyculin A SCHEMBL29406338 1.00 PTPN1 (1.00) PTPN1PPP6CPPP1CCHTTPPP5C
Calyculin A SCHEMBL4295478 1.00 PTPN1 (1.00) PTPN1PPP6CPPP1CCHTTPPP5C
Calyculin A SCHEMBL21408822 1.00 PTPN1 (1.00) PTPN1PPP6CPPP1CCHTTPPP5C
Calyculin A SCHEMBL82924 1.00 PTPN1 (1.00) PTPN1PPP6CPPP1CCHTTPPP5C
Calyculin A SCHEMBL82925 1.00 PTPN1 (1.00) PTPN1PPP6CPPP1CCHTTPPP5C
Calyculin A SCHEMBL4299349 1.00 PTPN1 (1.00) PTPN1PPP6CPPP1CCHTTPPP5C
SCHEMBL15919331 0.95 PTPN1 (0.91) PTPN1PPP6CPPP1CCHTTPPP5C
Calyculin SCHEMBL4291014 0.94 PTPN1 (1.00) PTPN1PPP6CPPP1CCHTTPPP5C
Calyculin SCHEMBL29536011 0.94 PTPN1 (1.00) PTPN1PPP6CPPP1CCHTTPPP5C
Calyculin SCHEMBL1443597 0.94 PTPN1 (1.00) PTPN1PPP6CPPP1CCHTTPPP5C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114805269-A Eriocalyxin B derivative and application thereof in preparation of antitumor drugs 中国科学院昆明植物研究所 2022-07-29 — — CN disclosed