SCHEMBL7789641

SCHEMBL7789641

O=C([O-])C[C@H](NCCN[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]

nearest known ligand 0.46

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 14)

geneUniProtsupporting neighboursconfidence
CA4 known ✓ P22748 4/20 0.46
CA2 known ✓ P00918 1/20 0.42
CTSL P07711 1/20 0.39
EPHX2 P34913 1/20 0.35
FOLH1 Q04609 1/20 0.34
SLC22A16 Q86VW1 1/20 0.32
CASP1 P29466 1/20 0.32
NFKB1 P19838 1/20 0.31
MAPK1 P28482 1/20 0.31
CYP2C19 P33261 1/20 0.31
BLM P54132 1/20 0.31
CRAT P43155 1/20 0.31
CPT2 P23786 1/20 0.30
CPT1A P50416 1/20 0.30

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
SCHEMBL2911531 1.00 CA4 (0.46) CA4CA2CTSLEPHX2FOLH1
SCHEMBL30338181 0.98 CA4 (0.44) CA4CA2CTSLEPHX2FOLH1
SCHEMBL29354905 0.98 CA4 (0.44) CA4CA2CTSLEPHX2FOLH1
SCHEMBL2916274 0.98 CA4 (0.44) CA4CA2CTSLEPHX2FOLH1
SCHEMBL6236316 0.95 CA4 (0.42) CA4CA2CTSLEPHX2FOLH1
SCHEMBL1335583 0.95 CA4 (0.42) CA4CA2CTSLEPHX2FOLH1
SCHEMBL5688858 0.95 CA4 (0.42) CA4CA2CTSLEPHX2FOLH1
SCHEMBL6925266 0.95 CA4 (0.42) CA4CA2CTSLEPHX2FOLH1
SCHEMBL9119304 0.95 CA4 (0.42) CA4CA2CTSLEPHX2FOLH1
Potassium Ion SCHEMBL8761405 0.95 CA4 (0.42) CA4CA2CTSLEPHX2FOLH1

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
US-20010048911-A1 Process for preparing a stabilized sodium carbonate peroxyhydrate KORVELA TIMO (FI) 2001-12-06 US disclosed