SCHEMBL4828708

SCHEMBL4828708

O=C([S-])[C@H](O)C(=S)c1ccccc1.[Na+]

nearest known ligand 0.41

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
CA2 known ✓ P00918 2/20 0.40
CA4 known ✓ P22748 2/20 0.40
CA12 known ✓ O43570 1/20 0.37
CA1 known ✓ P00915 1/20 0.37
ALDH1A1 P00352 3/20 0.41
CES1 P23141 4/20 0.39
LMNA P02545 3/20 0.39
CES2 O00748 3/20 0.39
TSHR P16473 4/20 0.39
DAO P14920 1/20 0.39
NAPRT Q6XQN6 1/20 0.39
MAPK1 P28482 2/20 0.39
TP53 P04637 1/20 0.38
TDP1 Q9NUW8 3/20 0.37
L3MBTL1 Q9Y468 2/20 0.37
CYP3A4 P08684 2/20 0.37
MAPT P10636 2/20 0.37
POLB P06746 1/20 0.37
PARP1 P09874 1/20 0.37
CYP2C19 P33261 1/20 0.37

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
SCHEMBL3948669 0.78 CA12 (0.48) ALDH1A1CA2CA4CES1LMNA
SCHEMBL2171281 0.78 CA12 (0.48) ALDH1A1CA2CA4CES1LMNA
SCHEMBL3948673 0.71 CA12 (0.44) ALDH1A1CA2CA4CES1LMNA
SCHEMBL28178715 0.71 MAPT (0.48) ALDH1A1CES1LMNACES2TSHR
SCHEMBL10530602 0.71 CA12 (0.44) ALDH1A1CA2CA4CES1LMNA
SCHEMBL28361421 0.71 ALDH1A1 (0.48) ALDH1A1CA2CA4CES1LMNA
Benzil SCHEMBL7889162 0.68 CES2 (0.64) ALDH1A1CA2CA4CES1CES2
Benzil SCHEMBL7889164 0.68 CES2 (0.64) ALDH1A1CA2CA4CES1CES2
Thiobenzoic Acid SCHEMBL2165570 0.68 CES1 (0.55) ALDH1A1CA2CA4CES1LMNA
SCHEMBL584243 0.68 CA2 (0.44) ALDH1A1CA2CA4CES1CES2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7402690-B2 Chain transfer agents for raft polymerization in aqueous media UNIVERSITY OF SOUTHERN MISSISSIPPI (US) 2008-07-22 US disclosed
US-20070123670-A1 Chain transfer agents for raft polymerization in aqueous media MCCORMICK CHARLES L 2007-05-31 US disclosed
US-7186786-B2 Chain transfer agents for RAFT polymerization in aqueous media UNIVERSITY OF SOUTHERN MISSISSIPPI (US) 2007-03-06 US disclosed
US-7179872-B2 Chain transfer agents for RAFT polymerization in aqueous media UNIVERSITY OF SOUTHERN MISSISSIPPI (US) 2007-02-20 US disclosed
US-20060111531-A1 Chain transfer agents for RAFT polymerization in aqueous media UNIVERSITY OF SOUTHERN MISSISSIPPI 2006-05-25 US disclosed
US-20060111532-A1 Chain transfer agents for RAFT polymerization in aqueous media UNIVERSITY OF SOUTHERN MISSISSIPPI 2006-05-25 US disclosed
US-6855840-B2 Chain transfer agents for raft polymerization in aqueous media UNIVERSITY OF SOUTHERN MISSISSIPPI (US) 2005-02-15 US disclosed
US-20030195310-A1 Chain transfer agents for raft polymerization in aqueous media UNIVERSITY OF SOUTHERN MISSISSIPPI 2003-10-16 US disclosed
US-20030191262-A1 Chain transfer agents for raft polymerization in aqueous media UNIVERSITY OF SOUTHERN MISSISSIPPI 2003-10-09 US disclosed
WO-2003066685-A2 CHAIN TRANSFER AGENTS FOR RAFT POLYMERIZATION IN AQUEOUS MEDIA UNIVERSITY OF SOUTHERN MISSISSIPPI (US) 2003-08-14 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20030195310-A1 Chain transfer agents for raft polymerization in aqueous media TRRAP, NEFM, TMT1A CA2 1845/4885CA4 812/4885CA12 1082/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.