SCHEMBL4173932

SCHEMBL4173932

O=C(CCc1cnn2c(=O)nc[nH]c12)Nc1ccc(C(=O)[O-])cc1.[Na+]

nearest known ligand 0.35

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 15)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.35
NPY5R Q15761 1/20 0.35
GLA P06280 1/20 0.34
TSHR P16473 2/20 0.33
ROCK2 O75116 1/20 0.33
ALDH1A1 P00352 1/20 0.33
HPGD P15428 1/20 0.33
PTGDR2 Q9Y5Y4 1/20 0.33
NAMPT P43490 2/20 0.32
HTT P42858 2/20 0.32
HDAC1 Q13547 1/20 0.32
LMNA P02545 1/20 0.32
PARP1 P09874 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.31
RECQL P46063 1/20 0.31

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
SCHEMBL6449270 0.91 CYP1A2 (0.38) MAPTNPY5RGLATSHRROCK2
SCHEMBL4173946 0.84 MAPT (0.35) MAPTNPY5RGLATSHRROCK2
SCHEMBL4160554 0.82 PARP1 (0.36) MAPTNPY5RGLATSHRROCK2
SCHEMBL4173277 0.82 HPGD (0.31) TSHRHPGDLMNA
SCHEMBL4170513 0.81 SMN1; SMN2 (0.35) MAPTNPY5RGLAALDH1A1HDAC1
SCHEMBL4175164 0.81 RECQL (0.39) MAPTGLATSHRALDH1A1HPGD
SCHEMBL4158588 0.79 MAPT (0.37) MAPTGLATSHRALDH1A1HPGD
SCHEMBL4160565 0.74 PARP1 (0.34) MAPTNPY5RGLATSHRALDH1A1
SCHEMBL4170523 0.72 TP53 (0.33) MAPTGLATSHRALDH1A1HPGD
SCHEMBL4175175 0.72 L3MBTL1 (0.37) MAPTGLATSHRALDH1A1HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090105261-A1 Novel substituted pyrazolo[1,5<I>A</I>]-1,3,5-Triazine derivatives and their analogues, pharmaceutical compositions containing same, use thereof as medicine and methods for preparing same GREENPHARMA (FR) 2009-04-23 US claimed
US-20060106019-A1 Novel substituted pyrazolo[1,5 a]-1,3,5-triazine derivatives and their analogues, pharmaceutical compositions containing same, use thereof as medicine and methods for preparing same GREENPHARMA (FR) 2006-05-18 US claimed
US-20090105261-A1 Novel substituted pyrazolo[1,5<I>A</I>]-1,3,5-Triazine derivatives and their analogues, pharmaceutical compositions containing same, use thereof as medicine and methods for preparing same GREENPHARMA (FR) 2009-04-23 US disclosed
US-20060106019-A1 Novel substituted pyrazolo[1,5 a]-1,3,5-triazine derivatives and their analogues, pharmaceutical compositions containing same, use thereof as medicine and methods for preparing same GREENPHARMA (FR) 2006-05-18 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-20060106019-A1 Novel substituted pyrazolo[1,5 a]-1,3,5-triazine derivatives and their analogues, pharmaceutical compositions containing same, use thereof as medicine and methods for preparing same PMP22, BDNF, GRIK5 MAPT 131/4885NPY5R 123/4885GLA 4560/4885
US-20090105261-A1 Novel substituted pyrazolo[1,5<I>A</I>]-1,3,5-Triazine derivatives and their analogues, pharmaceutical compositions containing same, use thereof as medicine and methods for preparing same BDNF, NTRK2, NGF MAPT 1185/4885NPY5R 15/4885GLA 1828/4885

“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.