SCHEMBL31566443

SCHEMBL31566443

Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCOS(=O)(=O)[O-])c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCOS(=O)(=O)[O-])c2c1O.[Na+].[Na+]

nearest known ligand 0.66

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
THRB known ✓ P10828 2/20 0.55
MCL1 Q07820 12/20 0.66
BCL2 P10415 11/20 0.66
AKR1B1 P15121 6/20 0.58
GRK6 P43250 1/20 0.55
KDM4E B2RXH2 2/20 0.55
MEN1 O00255 2/20 0.55
NPC1 O15118 2/20 0.55
USP2 O75604 2/20 0.55
ALDH1A1 P00352 2/20 0.55
LMNA P02545 2/20 0.55
POLB P06746 2/20 0.55
GAA P10253 2/20 0.55
MAPT P10636 2/20 0.55
HPGD P15428 2/20 0.55
ALOX12 P18054 2/20 0.55
MAPK1 P28482 2/20 0.55
BLM P54132 2/20 0.55
KMT2A Q03164 2/20 0.55
SMN1; SMN2 Q16637 2/20 0.55

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
SCHEMBL31566442 1.00 MCL1 (0.66) MCL1BCL2AKR1B1GRK6KDM4E
SCHEMBL22700495 0.74 MCL1 (0.76) MCL1BCL2AKR1B1GRK6KDM4E
SCHEMBL22700773 0.73 MCL1 (0.67) MCL1BCL2AKR1B1GRK6KDM4E
Gossypol SCHEMBL9738017 0.72 MCL1 (1.00) MCL1BCL2AKR1B1KDM4EMEN1
Gossypol SCHEMBL3939 0.72 MCL1 (1.00) MCL1BCL2AKR1B1KDM4EMEN1
Gossypol SCHEMBL22609103 0.71 MCL1 (0.92) MCL1BCL2AKR1B1KDM4EMEN1
SCHEMBL16171113 0.71 GRK6 (1.00) MCL1BCL2AKR1B1GRK6KDM4E
SCHEMBL21143304 0.71 MCL1 (0.68) MCL1BCL2AKR1B1GRK6KDM4E
Gossypol SCHEMBL23014699 0.71 MCL1 (0.97) MCL1BCL2AKR1B1KDM4EMEN1
Gossypol SCHEMBL11156705 0.70 MCL1 (0.94) MCL1BCL2AKR1B1KDM4EMEN1

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-119842549-A Bacteriocin-producing bacillus megaterium WSY10, product thereof and application thereof 淮北师范大学 2025-04-18 CN disclosed