SCHEMBL1963170

SCHEMBL1963170

CC1CCN(C2CCN(c3cc(C(=O)[O-])cc(C(F)(F)F)c3)CC2)CC1.[Na+]

nearest known ligand 0.49

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 18)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.49
MEN1 O00255 1/20 0.49
ALDH1A1 P00352 2/20 0.42
TACR1 P25103 1/20 0.42
KCNH2 Q12809 1/20 0.42
CYP2D6 P10635 1/20 0.40
HTT P42858 1/20 0.40
DDR1 Q08345 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
USP2 O75604 1/20 0.39
FFAR4 Q5NUL3 3/20 0.38
KDM4E B2RXH2 1/20 0.37
L3MBTL3 Q96JM7 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
HTR7 P34969 2/20 0.37
MMP2 P08253 1/20 0.37
MMP13 P45452 1/20 0.37
CSF1R P07333 1/20 0.36

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 0.90 L3MBTL3 (0.47) ALDH1A1TACR1DDR1SMN1; SMN2FFAR4
SCHEMBL1962802 0.89 ALDH1A1 (0.53) ALDH1A1DDR1SMN1; SMN2FFAR4HTR7
SCHEMBL12552649 0.88 USP2 (0.49) KMT2AMEN1ALDH1A1TACR1KCNH2
SCHEMBL1963769 0.88 L3MBTL3 (0.46) KMT2AMEN1ALDH1A1TACR1KCNH2
SCHEMBL20577959 0.80 USP2 (0.56) KMT2ASMN1; SMN2USP2FFAR4KDM4E
SCHEMBL1962149 0.79 ALDH1A1 (0.57) KMT2AMEN1ALDH1A1HTTSMN1; SMN2
SCHEMBL12580945 0.79 MEN1 (0.47) KMT2AMEN1ALDH1A1TACR1KCNH2
SCHEMBL1420607 0.79 LMNA (0.49) ALDH1A1DDR1SMN1; SMN2CSF1R
SCHEMBL1962933 0.78 ADRB1 (0.44) KMT2AMEN1ALDH1A1CYP2D6HTT
SCHEMBL12552629 0.77 L3MBTL3 (0.49) KMT2AMEN1ALDH1A1TACR1KCNH2

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 KMT2A 3409/4885MEN1 837/4885ALDH1A1 1547/4885

“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.