SCHEMBL4229223

SCHEMBL4229223

CC(C#N)CCC(=O)O.S=C([S-])c1ccccc1.[Na+]

nearest known ligand 0.37

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
NR4A2 P43354 1/20 0.37
GAA P10253 2/20 0.35
ALDH1A1 P00352 4/20 0.35
CYP2D6 P10635 2/20 0.35
CYP2C19 P33261 2/20 0.35
CYP1A2 P05177 1/20 0.35
TSHR P16473 1/20 0.35
CPA3 P15088 1/20 0.35
HSD17B10 Q99714 2/20 0.35
KDM4E B2RXH2 1/20 0.35
TP53 P04637 1/20 0.35
GLA P06280 1/20 0.35
POLB P06746 1/20 0.35
CYP3A4 P08684 1/20 0.35
HPGD P15428 1/20 0.35
ALOX12 P18054 1/20 0.35
NFKB1 P19838 1/20 0.35
APEX1 P27695 1/20 0.35
MAPK1 P28482 1/20 0.35
TDP1 Q9NUW8 1/20 0.34

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
SCHEMBL4229227 0.89 MEN1 (0.39) ALDH1A1CYP2C19NFKB1MAPK1LMNA
Thiobenzoic Acid SCHEMBL2354925 0.87 NR4A2 (0.40) NR4A2GAAALDH1A1CYP2D6CYP2C19
Thiobenzoic Acid SCHEMBL28164247 0.87 NR4A2 (0.40) NR4A2GAAALDH1A1CYP2D6CYP2C19
SCHEMBL161152 0.84 NR4A2 (0.38) NR4A2GAAALDH1A1CYP2D6CYP2C19
Thiobenzoic Acid SCHEMBL2370364 0.83 KMT2A (0.39) ALDH1A1KDM4EPOLBLMNA
Benzoyl Peroxide SCHEMBL28131759 0.81 LMNA (0.52) NR4A2ALDH1A1CYP2D6CYP2C19CYP1A2
Thiobenzoic Acid SCHEMBL161151 0.81 CA12 (0.48) NR4A2GAAALDH1A1CYP2D6CYP2C19
Diphenylmethane SCHEMBL28288647 0.78 CPA3 (0.46) ALDH1A1CYP2D6CYP2C19CYP1A2TSHR
SCHEMBL28102756 0.78 NR4A2 (0.37) NR4A2GAAALDH1A1CYP2D6CYP2C19
SCHEMBL11580814 0.77 LIG1 (0.46) GAAALDH1A1CYP2D6CYP2C19CYP1A2

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-113563759-B Graphene and nano-silver composite material and preparation method thereof 中国科学院山西煤炭化学研究所 2022-11-25 CN claimed
CN-113563759-A Graphene and nano-silver composite material and preparation method thereof 中国科学院山西煤炭化学研究所 2021-10-29 CN claimed
CN-113563759-B Graphene and nano-silver composite material and preparation method thereof 中国科学院山西煤炭化学研究所 2022-11-25 CN disclosed
CN-113563759-A Graphene and nano-silver composite material and preparation method thereof 中国科学院山西煤炭化学研究所 2021-10-29 CN disclosed
US-20150240103-A1 COMPOSITIONS FOR HIGH SPEED PRINTING OF CONDUCTIVE MATERIALS FOR ELECTRONIC CIRCUITRY TYPE APPLICATIONS AND METHODS RELATING THERETO E. I. DU PONT DE NEMOURS AND COMPANY 2015-08-27 US disclosed
US-8084558-B2 Preparation of transition metal nanoparticles and surfaces modified with (co)polymers synthesized by RAFT UNIVERSITY OF SOUTHERN MISSISSIPPI (US) 2011-12-27 US disclosed
US-20090305045-A1 Preparation of Transition Metal Nanoparticles and Surfaces Modified with (CO)Polymers Synthesized by RAFT MCCORMICK III CHARLES L 2009-12-10 US disclosed
US-7417096-B2 Preparation of transition metal nanoparticles and surfaces modified with (CO) polymers synthesized by RAFT UNIVERSITY OF SOUTHERN MISSISSIPPI (US) 2008-08-26 US disclosed
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-7138468-B2 Preparation of transition metal nanoparticles and surfaces modified with (CO)polymers synthesized by RAFT UNIVERSITY OF SOUTHERN MISSISSIPPI (US) 2006-11-21 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-20030199653-A1 Preparation of transition metal nanoparticles and surfaces modified with (co)polymers synthesized by RAFT UNIVERSITY OF SOUTHERN MISSISSIPPI 2003-10-23 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 NR4A2 4486/4885GAA 2993/4885ALDH1A1 746/4885

“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.