SCHEMBL3017306

SCHEMBL3017306

Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2cc(Cl)ccc2n1CC(=O)[O-].[Na+]

nearest known ligand 0.70

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 7)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 16/20 0.70
AKR1B1 P15121 5/20 0.70
MCL1 Q07820 1/20 0.41
LOXL2 Q9Y4K0 2/20 0.41
PTGDR Q13258 1/20 0.40
CYP2C9 P11712 1/20 0.40
MAPT P10636 1/20 0.40

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
SCHEMBL1385122 0.89 PTGDR2 (0.87) PTGDR2AKR1B1CYP2C9
SCHEMBL1386979 0.82 PTGDR2 (1.00) PTGDR2AKR1B1CYP2C9
SCHEMBL1788367 0.81 PTGDR2 (1.00) PTGDR2AKR1B1PTGDR
SCHEMBL1385757 0.80 PTGDR2 (0.75) PTGDR2AKR1B1MCL1CYP2C9
SCHEMBL3556759 0.79 PTGDR2 (0.77) PTGDR2AKR1B1CYP2C9
SCHEMBL1384482 0.78 PTGDR2 (0.75) PTGDR2AKR1B1CYP2C9
SCHEMBL15016918 0.75 PTGDR2 (0.65) PTGDR2AKR1B1CYP2C9
SCHEMBL6509282 0.74 PTGDR2 (0.69) PTGDR2AKR1B1CYP2C9
SCHEMBL1385781 0.73 PTGDR2 (1.00) PTGDR2AKR1B1CYP2C9
SCHEMBL1387132 0.73 PTGDR2 (0.67) PTGDR2AKR1B1CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100197756-A1 Indole-3-Sulphur Derivatives ASTRAZENECA AB (SE) 2010-08-05 US disclosed
US-7723373-B2 Indole-3-sulphur derivatives ASTRAZENECA AB (SE) 2010-05-25 US disclosed
EP-1551802-B1 INDOLE-3-SULPHUR DERIVATIVES ASTRAZENECA AB (SE) 2009-12-02 EP disclosed
US-20060111426-A1 Indole-3-sulphur derivaties ASTRAZENECA AB (SE) 2006-05-25 US disclosed
EP-1551802-A1 INDOLE-3-SULPHUR DERIVATIVES AstraZeneca AB (SE) 2005-07-13 EP disclosed
WO-2004007451-A1 INDOLE-3-SULPHUR DERIVATIVES ASTRAZENECA AB (SE) 2004-01-22 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 (2 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-20100197756-A1 Indole-3-Sulphur Derivatives IDO1, IDO2, INMT PTGDR2 525/4885AKR1B1 1827/4885MCL1 1325/4885
US-20060111426-A1 Indole-3-sulphur derivaties IDO1, IDO2, INMT PTGDR2 674/4885AKR1B1 860/4885MCL1 2385/4885

“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.