SCHEMBL1963769

SCHEMBL1963769

O=C([O-])c1cc(N2CCC(N3CCCCC3)CC2)cc(C(F)(F)F)c1.[Na+]

nearest known ligand 0.46

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
L3MBTL3 Q96JM7 7/20 0.46
L3MBTL1 Q9Y468 7/20 0.46
MBTD1 Q05BQ5 5/20 0.44
TP53BP1 Q12888 1/20 0.44
L3MBTL4 Q8NA19 1/20 0.44
NPY2R P49146 1/20 0.41
ALDH1A1 P00352 2/20 0.41
TACR1 P25103 4/20 0.40
KCNH2 Q12809 1/20 0.40
HTR7 P34969 1/20 0.39
CALCA P06881 1/20 0.39
FFAR4 Q5NUL3 1/20 0.39
KDM4E B2RXH2 1/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL1963843 0.99 L3MBTL3 (0.47) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL1963170 0.88 KMT2A (0.49) L3MBTL3L3MBTL1ALDH1A1TACR1KCNH2
SCHEMBL1962802 0.88 ALDH1A1 (0.53) ALDH1A1HTR7FFAR4
SCHEMBL12552645 0.88 L3MBTL3 (0.48) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL1962933 0.87 ADRB1 (0.44) ALDH1A1FFAR4KDM4EMEN1KMT2A
SCHEMBL12552629 0.86 L3MBTL3 (0.49) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL1420647 0.85 L3MBTL3 (0.48) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL16180744 0.85 L3MBTL3 (0.48) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL1420190 0.83 L3MBTL1 (0.50) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL1961881 0.81 CSF1R (0.47) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110144107-A1 COMPOUNDS AND COMPOSITIONS USEFUL FOR THE TREATMENT OF MALARIA IRM LLC (BM) 2011-06-16 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-20110144107-A1 COMPOUNDS AND COMPOSITIONS USEFUL FOR THE TREATMENT OF MALARIA G6PD, DHFR, SGMS1 L3MBTL3 3831/4885L3MBTL1 3493/4885MBTD1 3718/4885

“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.