SCHEMBL6682435

SCHEMBL6682435

C[C@H](Cc1ccc(S(=O)(=O)c2cccc(Oc3cccc(C(=O)[O-])c3)c2)cc1)NC[C@H](O)c1cccc(Cl)c1.[Na+]

nearest known ligand 0.65

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 18)

geneUniProtsupporting neighboursconfidence
ADRB3 P13945 14/20 0.65
ADRB1 P08588 9/20 0.65
ADRB2 P07550 11/20 0.61
SLC2A1 P11166 3/20 0.61
CYP2D6 P10635 2/20 0.61
CYP3A4 P08684 1/20 0.61
HIF1A Q16665 1/20 0.61
ADRA1D P25100 1/20 0.56
ADRA1A P35348 1/20 0.56
ADRA1B P35368 1/20 0.56
CYP1A2 P05177 1/20 0.56
CYP2C9 P11712 1/20 0.56
CYP2C19 P33261 1/20 0.56
GLA P06280 1/20 0.55
ALOX15 P16050 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
TSHR P16473 1/20 0.52
NFKB1 P19838 1/20 0.52

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
SCHEMBL6680734 0.96 SLC2A1 (0.67) ADRB3ADRB1ADRB2SLC2A1CYP2D6
SCHEMBL6682437 0.92 ADRB3 (0.75) ADRB3ADRB1ADRB2SLC2A1CYP2D6
SCHEMBL6690370 0.90 ADRB3 (0.62) ADRB3ADRB1ADRB2SLC2A1CYP2D6
SCHEMBL6690367 0.90 ADRB3 (0.62) ADRB3ADRB1ADRB2SLC2A1CYP2D6
SCHEMBL6804588 0.89 ADRB3 (0.61) ADRB3ADRB1ADRB2SLC2A1CYP2D6
SCHEMBL6539839 0.88 ADRB3 (0.68) ADRB3ADRB1ADRB2SLC2A1CYP2D6
SCHEMBL6680737 0.88 ADRB3 (0.76) ADRB3ADRB1ADRB2SLC2A1CYP2D6
SCHEMBL6679472 0.87 ADRB3 (0.66) ADRB3ADRB1ADRB2SLC2A1CYP2D6
SCHEMBL6553987 0.85 ADRB3 (0.62) ADRB3ADRB1ADRB2SLC2A1CYP2D6
SCHEMBL6683436 0.85 SLC2A1 (0.64) ADRB3ADRB1ADRB2SLC2A1CYP2D6

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
US-20040106653-A1 Aminoalcohol derivatives FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2004-06-03 US disclosed
WO-2004045610-A1 AMINOALCOHOL DERIVATIVES AND THEIR USE AS BETA-3 ADRENERGIC RECEPTOR AGONISTS FUJISAWA PHARMACEUTICAL CO., LTD (JP) 2004-06-03 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-20040106653-A1 Aminoalcohol derivatives FANCD2, FANCI, HRH2 ADRB3 150/4885ADRB1 39/4885ADRB2 30/4885

“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.