Fluoride

Fluoride

SCHEMBL915855

CCOCc1cc(C(C)(C)C)cc(COCC)c1[S].CCOCc1cc(C(C)(C)C)cc(COCC)c1[S].CCOCc1cc(C(C)(C)C)cc(COCC)c1[S].F.F.F

nearest known ligand 0.34

Full drug profile on Sugi Atlas →

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 1/20 0.34
GABRB2 P47870 1/20 0.34
CYP2C19 P33261 2/20 0.34
HMGCR P04035 1/20 0.31
KDM4E B2RXH2 1/20 0.30
ALDH1A1 P00352 1/20 0.30
HPGD P15428 1/20 0.30
HSD17B10 Q99714 1/20 0.30
CYP1A2 P05177 1/20 0.30
CYP2D6 P10635 1/20 0.30
CYP2C9 P11712 1/20 0.30
HIF1A Q16665 1/20 0.30

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
SCHEMBL12705771 0.81 GABRA1 (0.37) GABRA1GABRB2CYP2C19HMGCRKDM4E
Fluoride SCHEMBL915028 0.81 GABRA1 (0.37) GABRA1GABRB2CYP2C19ALDH1A1CYP1A2
Fluoride SCHEMBL914393 0.81 PTPN1 (0.35) GABRA1GABRB2CYP2C19KDM4E
Fluoride SCHEMBL914578 0.79 GABRA1 (0.35) GABRA1GABRB2CYP2C19CYP1A2CYP2D6
SCHEMBL914352 0.79 CYP2C19 (0.38) GABRA1GABRB2CYP2C19HMGCRKDM4E
SCHEMBL914586 0.78 GABRA1 (0.34) GABRA1GABRB2CYP2C19HMGCRKDM4E
Fluoride SCHEMBL914959 0.76 HMGCR (0.34) GABRA1GABRB2CYP2C19HMGCR
SCHEMBL915857 0.75 CYP2C19 (0.33) GABRA1GABRB2CYP2C19CYP2D6
SCHEMBL4179739 0.75 HMGCR (0.33) GABRA1GABRB2CYP2C19HMGCR
SCHEMBL12905824 0.74 HMGCR (0.35) GABRA1GABRB2CYP2C19HMGCRKDM4E

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9365471-B2 Substituted phenylsulfur trifluoride and other like fluorinating agents UBE INDUSTRIES, LTD. (JP) 2016-06-14 US claimed
EP-2046735-B1 SUBSTITUTED PHENYLSULFUR TRIFLUORIDES AS FLUORINATING AGENTS UBE INDUSTRIES (JP) 2015-05-06 EP claimed
US-20140235898-A1 Substituted Phenylsulfur Trifluoride and Other Like Fluorinating Agents UBE INDUSTRIES, LTD. (JP) 2014-08-21 US claimed
US-8710270-B2 Substituted phenylsulfur trifluoride and other like fluorinating agents UBE INDUSTRIES, LTD. (JP) 2014-04-29 US claimed
US-20110009672-A1 Substituted Phenylsulfur Trifluoride and Other Like Fluorinating Agents IM&T RESEARCH, INC. (US) 2011-01-13 US claimed
US-20100174096-A1 Methods for Production of Optically Active Fluoropyrrolidine Derivatives IM&T RESEARCH, INC. (US) 2010-07-08 US claimed
EP-2046735-A2 SUBSTITUTED PHENYLSULFUR TRIFLUORIDE AND OTHER LIKE FLUORINATING AGENTS IM&T Research, Inc. (US) 2009-04-15 EP claimed
US-7381846-B2 E.g., Bis(2,6-dimethyl-3-chloro-4-tert-butylphenyl)disulfide and Bis(2,6-dimethyl-3,5-dichloro-4-tert-butylphenyl)disulfide; high yields; can be handled and stored in a safe manner; cost effective IM&T RESEARCH, INC. (US) 2008-06-03 US claimed
US-20080039660-A1 E.g., Bis(2,6-dimethyl-3-chloro-4-tert-butylphenyl)disulfide and Bis(2,6-dimethyl-3,5-dichloro-4-tert-butylphenyl)disulfide; high yields; can be handled and stored in a safe manner; cost effective IM&T RESEARCH, INC. (US) 2008-02-14 US claimed
WO-2008014345-A2 SUBSTITUTED PHENYLSULFUR TRIFLUORIDE AND OTHER LIKE FLUORINATING AGENTS IM & T RESEARCH, INC. (US) 2008-01-31 WO claimed
US-9365471-B2 Substituted phenylsulfur trifluoride and other like fluorinating agents UBE INDUSTRIES, LTD. (JP) 2016-06-14 US disclosed
EP-2046735-B1 SUBSTITUTED PHENYLSULFUR TRIFLUORIDES AS FLUORINATING AGENTS UBE INDUSTRIES (JP) 2015-05-06 EP disclosed
US-20140235898-A1 Substituted Phenylsulfur Trifluoride and Other Like Fluorinating Agents UBE INDUSTRIES, LTD. (JP) 2014-08-21 US disclosed
US-8710270-B2 Substituted phenylsulfur trifluoride and other like fluorinating agents UBE INDUSTRIES, LTD. (JP) 2014-04-29 US disclosed
US-8203003-B2 4-fluoropyrrolidine-2-carbonyl fluoride compounds and their preparative methods UBE INDUSTRIES, LTD. (JP) 2012-06-19 US disclosed
US-7501543-B2 Bis[2,6-bis(methoxymethyl)phenyl]disulfide; intermediates IM&T RESEARCH, INC. (US) 2009-03-10 US disclosed
US-20080221364-A1 Bis[2,6-bis(methoxymethyl)phenyl]disulfide; intermediates IM&T RESEARCH, INC. (US) 2008-09-11 US disclosed
US-7381846-B2 E.g., Bis(2,6-dimethyl-3-chloro-4-tert-butylphenyl)disulfide and Bis(2,6-dimethyl-3,5-dichloro-4-tert-butylphenyl)disulfide; high yields; can be handled and stored in a safe manner; cost effective IM&T RESEARCH, INC. (US) 2008-06-03 US disclosed
US-20080039660-A1 E.g., Bis(2,6-dimethyl-3-chloro-4-tert-butylphenyl)disulfide and Bis(2,6-dimethyl-3,5-dichloro-4-tert-butylphenyl)disulfide; high yields; can be handled and stored in a safe manner; cost effective IM&T RESEARCH, INC. (US) 2008-02-14 US disclosed
WO-2008014345-A2 SUBSTITUTED PHENYLSULFUR TRIFLUORIDE AND OTHER LIKE FLUORINATING AGENTS IM & T RESEARCH, INC. (US) 2008-01-31 WO 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 (5 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-20140235898-A1 Substituted Phenylsulfur Trifluoride and Other Like Fluorinating Agents PFAS, FRS2, FBL GABRA1 1880/4885GABRB2 1624/4885CYP2C19 2602/4885
US-20110009672-A1 Substituted Phenylsulfur Trifluoride and Other Like Fluorinating Agents PFAS, FRS2, FBL GABRA1 1880/4885GABRB2 1624/4885CYP2C19 2602/4885
US-20080221364-A1 Bis[2,6-bis(methoxymethyl)phenyl]disulfide; intermediates PFAS, STS, SCLY GABRA1 2085/4885GABRB2 1404/4885CYP2C19 882/4885
US-20100174096-A1 Methods for Production of Optically Active Fluoropyrrolidine Derivatives QDPR, FDPS, DPYD GABRA1 1874/4885GABRB2 1941/4885CYP2C19 643/4885
US-20080039660-A1 E.g., Bis(2,6-dimethyl-3-chloro-4-tert-butylphenyl)disulfide and Bis(2,6-dimethyl-3,5-dichloro-4-tert-butylphenyl)disulfide; high yields; can be handled and stored in a safe manner; cost effective TST, DDT, ESD GABRA1 2677/4885GABRB2 1813/4885CYP2C19 997/4885

“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.