SCHEMBL6693511

SCHEMBL6693511

CN(CCS(=O)(=O)[O-])C(=O)CCCCCCC(=O)OCC#Cc1ccc2c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C(C)(C)C.[Na+]

nearest known ligand 0.43

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 11)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
MAPT P10636 2/20 0.40
F2 P00734 2/20 0.38
LMNA P02545 1/20 0.38
GAA P10253 1/20 0.38
RECQL P46063 1/20 0.38
ATM Q13315 1/20 0.36
RXFP1 Q9HBX9 1/20 0.34
ALDH1A1 P00352 1/20 0.34
HPGD P15428 1/20 0.34

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
SCHEMBL6693517 0.93 MEN1 (0.42) MEN1KMT2AMAPTF2LMNA
SCHEMBL6701221 0.92 MAPT (0.49) MEN1KMT2AMAPTF2LMNA
SCHEMBL6699650 0.89 MEN1 (0.42) MEN1KMT2AMAPTF2LMNA
SCHEMBL6702942 0.88 MEN1 (0.45) MEN1KMT2AMAPTF2LMNA
SCHEMBL6701229 0.85 MAPT (0.48) MEN1KMT2AMAPTF2LMNA
SCHEMBL6699653 0.82 MEN1 (0.41) MEN1KMT2AMAPTF2LMNA
SCHEMBL6199416 0.81 EGLN1 (0.34) MEN1KMT2A
SCHEMBL6702944 0.81 MEN1 (0.44) MEN1KMT2AMAPTF2LMNA
SCHEMBL6200831 0.77 NR3C1 (0.33) MEN1KMT2A
SCHEMBL6697941 0.77 MEN1 (0.44) MEN1KMT2AMAPTF2LMNA

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-20040186131-A1 Method of preventing or treating atherosclerosis or restenosis WATHEN MICHAEL W 2004-09-23 US claimed
US-6248739-B1 DNA POLYMERASE INHIBITORS EFFECTIVE AGAINST HERPESVIRUSES PHARMACIA & UPJOHN COMPANY 2001-06-19 US claimed
US-20040186131-A1 Method of preventing or treating atherosclerosis or restenosis WATHEN MICHAEL W 2004-09-23 US disclosed
US-6248739-B1 DNA POLYMERASE INHIBITORS EFFECTIVE AGAINST HERPESVIRUSES PHARMACIA & UPJOHN COMPANY 2001-06-19 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-20040186131-A1 Method of preventing or treating atherosclerosis or restenosis LDLR, NR1H3, NR1H2 MEN1 3030/4885KMT2A 4688/4885MAPT 4842/4885

“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.