SCHEMBL1965566

SCHEMBL1965566

O=C(COc1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1OCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(C(=O)c2ccccc2)cc1.[Na+].[Na+]

nearest known ligand 0.52

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
F10 known ✓ P00742 1/20 0.43
ALDH1A1 P00352 4/20 0.52
HPGD P15428 4/20 0.52
KMT2A Q03164 7/20 0.49
MEN1 O00255 6/20 0.49
LMNA P02545 3/20 0.49
POLB P06746 2/20 0.45
MAPT P10636 5/20 0.44
MAPK1 P28482 2/20 0.44
HSD17B10 Q99714 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.43
TSHR P16473 2/20 0.43
PKM P14618 1/20 0.43
PRSS1 P07477 1/20 0.43
RAB9A P51151 1/20 0.43
NPSR1 Q6W5P4 1/20 0.42
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 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
SCHEMBL1965568 0.84 KMT2A (0.50) ALDH1A1HPGDKMT2AMEN1LMNA
SCHEMBL117155 0.80 ATM (0.52) ALDH1A1HPGDMAPTSMN1; SMN2RAB9A
SCHEMBL29785771 0.80 ATM (0.52) ALDH1A1HPGDMAPTSMN1; SMN2RAB9A
SCHEMBL1964224 0.75 DUSP5 (0.50) KMT2AMEN1LMNAPOLBMAPT
SCHEMBL7941760 0.71 MLYCD (0.70) ALDH1A1HPGDKMT2AMEN1LMNA
SCHEMBL11803278 0.69 MEN1 (0.56) ALDH1A1HPGDKMT2AMEN1LMNA
SCHEMBL10448372 0.68 CA12 (0.48) ALDH1A1KMT2AMEN1LMNAPOLB
SCHEMBL5625621 0.67 SMN1; SMN2 (0.56) ALDH1A1HPGDKMT2AMEN1LMNA
SCHEMBL5628999 0.67 MAPT (0.57) ALDH1A1HPGDKMT2AMEN1LMNA
SCHEMBL9557135 0.67 CA2 (0.59) ALDH1A1HPGDKMT2AMEN1LMNA

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
WO-2011072199-A2 WATER-SOLUBLE DEGRADABLE PHOTO-CROSSLINKER SURMODICS, INC. (US) 2011-06-16 WO disclosed
US-20110144373-A1 WATER-SOLUBLE DEGRADABLE PHOTO-CROSSLINKER SURMODICS, INC. (US) 2011-06-16 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-20110144373-A1 WATER-SOLUBLE DEGRADABLE PHOTO-CROSSLINKER PLG, USP28, DCLRE1A F10 1025/4885ALDH1A1 1181/4885HPGD 400/4885

“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.