SCHEMBL4170513

SCHEMBL4170513

O=C(CCc1cnn2c(=O)nc(C(F)(F)F)[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 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.35
MAPT P10636 2/20 0.34
TP53 P04637 2/20 0.34
CNR2 P34972 2/20 0.33
TNKS O95271 2/20 0.33
TNKS2 Q9H2K2 2/20 0.33
PARP2 Q9UGN5 2/20 0.33
PARP1 P09874 2/20 0.33
CNR1 P21554 1/20 0.33
RECQL P46063 1/20 0.33
ALDH1A1 P00352 1/20 0.33
MLYCD O95822 1/20 0.33
NPY5R Q15761 1/20 0.33
PARP4 Q9UKK3 1/20 0.33
PARP3 Q9Y6F1 1/20 0.33
GLA P06280 1/20 0.33
LMNA P02545 1/20 0.32
MCHR1 Q99705 1/20 0.32
MMP2 P08253 1/20 0.32
MMP9 P14780 1/20 0.32

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
SCHEMBL4160554 0.87 PARP1 (0.36) SMN1; SMN2MAPTTNKSTNKS2PARP2
SCHEMBL4170523 0.86 TP53 (0.33) SMN1; SMN2MAPTTP53CNR2TNKS
SCHEMBL4175164 0.85 RECQL (0.39) SMN1; SMN2MAPTTNKSTNKS2PARP2
SCHEMBL4173932 0.81 MAPT (0.35) SMN1; SMN2MAPTPARP1RECQLALDH1A1
SCHEMBL4160565 0.75 PARP1 (0.34) SMN1; SMN2MAPTTP53TNKSTNKS2
SCHEMBL4175175 0.73 L3MBTL1 (0.37) SMN1; SMN2MAPTTP53TNKSTNKS2
SCHEMBL4173946 0.73 MAPT (0.35) SMN1; SMN2MAPTTP53TNKSTNKS2
SCHEMBL4158588 0.72 MAPT (0.37) SMN1; SMN2MAPTTP53ALDH1A1GLA
SCHEMBL4170516 0.72 TP53 (0.34) SMN1; SMN2MAPTTP53CNR2CNR1
SCHEMBL6449270 0.71 CYP1A2 (0.38) SMN1; SMN2MAPTALDH1A1NPY5RGLA

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-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-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

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-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 SMN1; SMN2 411/4885MAPT 1185/4885TP53 3094/4885

“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.