SCHEMBL6535624

SCHEMBL6535624

CNc1cc(F)ccc1C(=O)C[S+](C)[O-]

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 1/20 0.36
CES2 O00748 2/20 0.35
CES1 P23141 2/20 0.35
MAPT P10636 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
ACKR3 P25106 2/20 0.33
CLCN2 P51788 1/20 0.33
HTT P42858 2/20 0.32
KDM4E B2RXH2 1/20 0.32
LMNA P02545 1/20 0.32
HPGD P15428 1/20 0.32
KCNH2 Q12809 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
PKM P14618 1/20 0.31
DDR1 Q08345 1/20 0.31
HDAC1 Q13547 2/20 0.31
HDAC2 Q92769 1/20 0.31

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
SCHEMBL10481527 0.82 KDM4E (0.45) MAPTSMN1; SMN2KDM4E
SCHEMBL9796506 0.82 POLB (0.33) MAPTSMN1; SMN2KDM4ELMNAHPGD
SCHEMBL27731731 0.80 HSP90AB1 (0.43) IKBKBCES2CES1MAPTSMN1; SMN2
SCHEMBL11398094 0.79 KEAP1 (0.41) CES2CES1HTTHDAC1HDAC2
SCHEMBL11351406 0.78 KDM4E (0.50) MAPTSMN1; SMN2CLCN2KDM4E
SCHEMBL9722967 0.78 ALDH1A1 (0.42) IKBKBCES2CES1MAPTSMN1; SMN2
SCHEMBL9722911 0.76 IKBKB (0.38) IKBKBCES2CES1MAPTSMN1; SMN2
SCHEMBL11341393 0.75 KDM4E (0.58) MAPTSMN1; SMN2HTTKDM4ELMNA
SCHEMBL9722960 0.75 MRGPRX1 (0.37) IKBKBCES2CES1MAPTSMN1; SMN2
SCHEMBL3810854 0.74 CLCN2 (0.52) IKBKBCES2CES1MAPTCLCN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070010676-A1 Stereospecific enrichment of heterocyclic enantiomers R.T. ALAMO VENTURES I, LLC 2007-01-11 US disclosed
US-20070010552-A1 Fluorinated heterocyclic compounds and methods of synthesis R.T. ALAMO VENTURES I, LLC 2007-01-11 US disclosed
EP-1313706-A4 METHOD FOR SYNTHESIZING FLOSEQUINAN FROM 4-FLUOROANTHRANILIC ACID R T ALAMO VENTURES I LLC (US) 2004-01-28 EP disclosed
EP-1313706-A1 METHOD FOR SYNTHESIZING FLOSEQUINAN FROM 4-FLUOROANTHRANILIC ACID R.T. Alamo Ventures I, LLC (US) 2003-05-28 EP disclosed
WO-2002018343-A1 METHOD FOR SYNTHESIZING FLOSEQUINAN FROM 4-FLUOROANTHRANILIC ACID R.T. ALAMO VENTURES I, LLC (US) 2002-03-07 WO disclosed
US-6307050-B1 CYCLIZATION WITH PHOSGENE; METHYLATION; REACTION WITH DIMSYLSODIUM; REACTION WITH TRIETHYL ORTHOFORMATE IN THE PRESENCE OF PIPERDINE AND ACETIC ACID R. T. ALAMO VENTURE I LLC 2001-10-23 US disclosed
US-5079264-A CHEMICAL PROCESS THE BOOTS CO. PLC (GB) 1992-01-07 US disclosed
EP-0317149-B1 PROCESS FOR THE SYNTHESIS OF 3-THIO-4-QUINOLONE DERIVATIVES AND INTERMEDIATE COMPOUNDS FOR USE THEREIN, AND THEIR USE AS MEDICAMENTS The Boots Company PLC (GB) 1991-11-06 EP disclosed
US-5011931-A For treatment of cardiovascular disorders; hypotensive agents THE BOOTS COMPANY PLC (GB) 1991-04-30 US disclosed
EP-0343206-A1 PROCESS FOR THE SYNTHESIS OF 3-THIO-4-QUINOLONE DERIVATIVES AND INTERMEDIATE COMPOUNDS FOR USE THEREIN, AND THEIR USE AS MEDICAMENTS The Boots Company PLC (GB) 1989-11-29 EP disclosed
WO-1989004827-A1 PROCESS FOR THE SYNTHESIS OF 3-THIO-4-QUINOLONE DERIVATIVES AND INTERMEDIATE COMPOUNDS FOR USE THEREIN, AND THEIR USE AS MEDICAMENTS THE BOOTS COMPANY PLC (GB) 1989-06-01 WO disclosed
EP-0317149-A1 Process for the synthesis of 3-thio-4-quinolone derivatives and intermediate compounds for use therein, and their use as medicaments The Boots Company PLC (GB) 1989-05-24 EP 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 (2 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-20070010676-A1 Stereospecific enrichment of heterocyclic enantiomers CBR3, CBR1, QDPR IKBKB 3966/4885CES2 821/4885CES1 1186/4885
US-20070010552-A1 Fluorinated heterocyclic compounds and methods of synthesis FDPS, PFAS, AFF4 IKBKB 1962/4885CES2 403/4885CES1 548/4885

“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.