SCHEMBL3428629

SCHEMBL3428629

O=C([O-])Cc1nc2ccccc2s1.[Na+]

nearest known ligand 0.61

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
MAPT P10636 6/20 0.61
KMT2A Q03164 4/20 0.61
KDM4E B2RXH2 3/20 0.61
MEN1 O00255 3/20 0.61
GAA P10253 2/20 0.61
SMN1; SMN2 Q16637 7/20 0.55
ALOX15 P16050 2/20 0.55
CYP1A2 P05177 2/20 0.55
CYP2C19 P33261 2/20 0.55
HTT P42858 1/20 0.55
RAB9A P51151 5/20 0.55
NPC1 O15118 5/20 0.55
HSD17B10 Q99714 2/20 0.55
TP53 P04637 1/20 0.55
TSHR P16473 1/20 0.55
CASP1 P29466 1/20 0.55
UBE2T Q9NPD8 1/20 0.54
ASIC3 Q9UHC3 1/20 0.54
HPGD P15428 5/20 0.54
ALDH1A1 P00352 2/20 0.54

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
SCHEMBL3684279 0.83 MAPT (0.60) MAPTKMT2AKDM4EMEN1GAA
SCHEMBL1612659 0.83 SMN1; SMN2 (0.67) MAPTKMT2AKDM4EMEN1GAA
Bromide SCHEMBL27483833 0.81 SMN1; SMN2 (0.65) MAPTKMT2AKDM4EMEN1GAA
Bromide SCHEMBL3868424 0.81 SMN1; SMN2 (0.65) MAPTKMT2AKDM4EMEN1GAA
SCHEMBL1248387 0.81 MAPT (0.58) MAPTKMT2AKDM4EMEN1GAA
SCHEMBL1398257 0.81 MAPT (0.67) MAPTKMT2AKDM4EMEN1GAA
SCHEMBL7656563 0.81 MAPT (0.58) MAPTKMT2AKDM4EMEN1GAA
SCHEMBL77032 0.81 KMT2A (0.68) MAPTKMT2AKDM4EMEN1GAA
SCHEMBL25005849 0.79 MAPT (0.59) MAPTKMT2AKDM4EMEN1GAA
SCHEMBL19031392 0.79 SMN1; SMN2 (0.57) MAPTKMT2AKDM4EMEN1GAA

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
WO-2016051193-A1 COMPOUNDS USEFUL AS CSF1 MODULATORS REDX PHARMA PLC (GB) 2016-04-07 WO disclosed
EP-1620391-B1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2014-01-15 EP disclosed
US-7696205-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2010-04-13 US disclosed
US-20080108678-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2008-05-08 US disclosed
US-7291615-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2007-11-06 US disclosed
US-20040235836-A1 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2004-11-25 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 (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-20040235836-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCR1, CCL2 MAPT 4610/4885KMT2A 4466/4885KDM4E 4656/4885
US-20080108678-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY CCL11, CCL2, CCR1 MAPT 4557/4885KMT2A 4534/4885KDM4E 4697/4885

“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.