SCHEMBL30853164

SCHEMBL30853164

Cc1c(S(=O)(=O)[O-])oc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(C)CO.[Na+]

nearest known ligand 0.76

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. 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
▸ PPARG known ✓ P37231 1/20 0.45
▸ THRB known ✓ P10828 1/20 0.40
▸ MEN1 O00255 5/20 0.76
▸ ALDH1A1 P00352 5/20 0.76
▸ KMT2A Q03164 5/20 0.76
▸ CES2 O00748 4/20 0.76
▸ HPGD P15428 4/20 0.76
▸ HSD17B10 Q99714 4/20 0.76
▸ CYP3A4 P08684 3/20 0.76
▸ BLM P54132 3/20 0.76
▸ ALOX15 P16050 2/20 0.76
▸ BRCA1 P38398 2/20 0.76
▸ EED O75530 5/20 0.64
▸ SUZ12 Q15022 5/20 0.64
▸ EZH2 Q15910 5/20 0.64
▸ IDO1 P14902 6/20 0.48
▸ TDO2 P48775 5/20 0.47
▸ HIF1A Q16665 4/20 0.45
▸ EPAS1 Q99814 4/20 0.45
▸ KDM4E B2RXH2 3/20 0.45

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
Tanshinone Iia Sulfonic Acid SCHEMBL30094475 0.87 MEN1 (1.00) MEN1ALDH1A1KMT2ACES2HPGD
Tanshinone Iia Sulfonic Acid SCHEMBL28665868 0.87 MEN1 (1.00) MEN1ALDH1A1KMT2ACES2HPGD
Tanshinone Iib SCHEMBL14417728 0.78 EED (1.00) MEN1ALDH1A1KMT2ACES2HPGD
Tanshinone Iib SCHEMBL11945767 0.78 EED (1.00) MEN1ALDH1A1KMT2ACES2HPGD
Tanshinone Iia Sulfonic Acid SCHEMBL14417738 0.77 MEN1 (0.80) MEN1ALDH1A1KMT2ACES2HPGD
SCHEMBL14417881 0.75 MEN1 (0.80) MEN1ALDH1A1KMT2ACES2HPGD
Isotanshinone Iib SCHEMBL30381469 0.73 EED (0.85) MEN1ALDH1A1KMT2ACES2HPGD
SCHEMBL25752309 0.73 MEN1 (0.75) MEN1ALDH1A1KMT2ACES2HPGD
SCHEMBL14417741 0.69 MEN1 (0.67) MEN1ALDH1A1KMT2ACES2HPGD
SCHEMBL28411969 0.69 MEN1 (0.67) MEN1ALDH1A1KMT2ACES2HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-119912516-A Tanshinone IIA sodium sulfonate related substance and refining method thereof 上海上药第一生化药业有限公司 2025-05-02 — — CN claimed
CN-119912517-A Tanshinone IIB sodium sulfonate derivative and refining method thereof 上海上药第一生化药业有限公司 2025-05-02 — — CN claimed
CN-119912517-A Tanshinone IIB sodium sulfonate derivative and refining method thereof 上海上药第一生化药业有限公司 2025-05-02 — — CN disclosed
CN-117924405-A Refining method of tanshinone IIA sodium sulfonate 上海上药第一生化药业有限公司 2024-04-26 — — CN disclosed
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