SCHEMBL2881608

SCHEMBL2881608

O=C([O-])CN1CCN(c2ccc(Oc3ccccc3)cc2)CC1.[Na+]

nearest known ligand 0.67

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 0.67
LMNA P02545 3/20 0.67
ALDH1A1 P00352 6/20 0.51
GAA P10253 2/20 0.51
SMN1; SMN2 Q16637 2/20 0.51
HPGD P15428 1/20 0.51
TSHR P16473 1/20 0.50
LTA4H P09960 1/20 0.50
ME2 P23368 1/20 0.50
ME1 P48163 1/20 0.50
ME3 Q16798 1/20 0.50
HTT P42858 2/20 0.49
MEN1 O00255 2/20 0.49
KMT2A Q03164 2/20 0.49
REV1 Q9UBZ9 1/20 0.49
GLA P06280 1/20 0.49
POLB P06746 1/20 0.48
MAPK1 P28482 1/20 0.47
KDM4E B2RXH2 1/20 0.47
NPC1 O15118 1/20 0.47

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
SCHEMBL13234976 0.87 MAPT (0.67) MAPTLMNAALDH1A1GAASMN1; SMN2
SCHEMBL2881748 0.86 HTR1A (0.57) MAPTLMNALTA4HMEN1KMT2A
SCHEMBL2881604 0.86 MAPT (0.66) MAPTLMNAALDH1A1GAASMN1; SMN2
SCHEMBL30600005 0.84 MAPT (0.64) MAPTLMNAALDH1A1GAASMN1; SMN2
SCHEMBL2883581 0.84 HRH1 (0.55) MAPTLMNAALDH1A1KDM4EHRH2
SCHEMBL2881755 0.82 LMNA (0.65) MAPTLMNAALDH1A1GAASMN1; SMN2
SCHEMBL13234974 0.79 HTR1A (0.61) MAPTLMNALTA4HMEN1KMT2A
SCHEMBL2881745 0.78 HTR1A (0.60) MAPTLMNALTA4HMEN1KMT2A
SCHEMBL13234973 0.77 HRH1 (0.58) MAPTLMNAALDH1A1KDM4EHRH2
SCHEMBL2883580 0.76 HRH1 (0.57) MAPTLMNAALDH1A1KDM4EHRH2

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-7750012-B2 Biaryl nitrogen-heterocycle inhibitors of LTA4H for treating inflammation DECODE GENETICS EHF (IS) 2010-07-06 US disclosed
US-20070149544-A1 BIARYL NITROGEN-HETEROCYCLE INHIBITORS OF LTA4H FOR TREATING INFLAMMATION DECODE CHEMISTRY, INC. (US) 2007-06-28 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-20070149544-A1 BIARYL NITROGEN-HETEROCYCLE INHIBITORS OF LTA4H FOR TREATING INFLAMMATION LTA4H, LTC4S, LTB4R MAPT 4389/4885LMNA 1768/4885ALDH1A1 666/4885

“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.