SCHEMBL3726341

SCHEMBL3726341

Cc1cccc(C)c1OCCC(=O)[O-].[Na+]

nearest known ligand 0.47

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
SCN8A known ✓ Q9UQD0 3/20 0.42
SCN4A known ✓ P35499 3/20 0.41
SCN1A known ✓ P35498 1/20 0.41
SCN7A known ✓ Q01118 1/20 0.41
SCN5A known ✓ Q14524 1/20 0.41
SCN9A known ✓ Q15858 1/20 0.41
SCN2A known ✓ Q99250 1/20 0.41
SCN3A known ✓ Q9NY46 1/20 0.41
SCN11A known ✓ Q9UI33 1/20 0.41
SCN10A known ✓ Q9Y5Y9 1/20 0.41
KMT2A Q03164 3/20 0.44
MEN1 O00255 2/20 0.44
L3MBTL1 Q9Y468 2/20 0.44
ALDH1A1 P00352 4/20 0.44
KDM4E B2RXH2 1/20 0.44
MAPT P10636 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
ATM Q13315 1/20 0.41
LMNA P02545 1/20 0.41
CYP1A2 P05177 1/20 0.41

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
SCHEMBL1751992 0.81 L3MBTL1 (0.55) KMT2AMEN1L3MBTL1ALDH1A1KDM4E
SCHEMBL7379938 0.80 SCN4A (0.46) KMT2AMEN1L3MBTL1ALDH1A1KDM4E
SCHEMBL15048558 0.75 ALDH1A1 (0.51) KMT2AMEN1L3MBTL1ALDH1A1KDM4E
SCHEMBL11326783 0.73 MAPT (0.52) KMT2AMEN1L3MBTL1ALDH1A1KDM4E
SCHEMBL515980 0.72 ALDH1A1 (0.61) KMT2AMEN1ALDH1A1KDM4ESCN8A
SCHEMBL21595893 0.71 L3MBTL1 (0.67) KMT2AMEN1L3MBTL1ALDH1A1KDM4E
SCHEMBL18467924 0.71 L3MBTL1 (0.47) KMT2AMEN1L3MBTL1SCN8ASMN1; SMN2
SCHEMBL14499026 0.71 KMT2A (0.57) KMT2AMEN1L3MBTL1ALDH1A1SCN8A
SCHEMBL11571463 0.70 SMN1; SMN2 (0.50) KMT2AMEN1L3MBTL1ALDH1A1KDM4E
SCHEMBL1991553 0.70 ALDH1A1 (0.52) KMT2AMEN1ALDH1A1KDM4ESCN8A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2053918-B1 PROPYL PHENOXY ETHERS FOR USE AS DELIVERY AGENTS EMISPHERE TECH INC (US) 2014-07-23 EP disclosed
US-20100062970-A1 SYNTHESIS OF PROPYL PHENOXY ETHERS AND USE AS DELIVERY AGENTS EMISPHERE TECHNOLOGIES INC. (US) 2010-03-11 US 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-20100062970-A1 SYNTHESIS OF PROPYL PHENOXY ETHERS AND USE AS DELIVERY AGENTS EPX, HPD, CYP2C8 SCN8A 3435/4885SCN4A 2534/4885SCN1A 3989/4885

“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.