SCHEMBL914352

SCHEMBL914352

CCOCc1cc(C(C)(C)C)cc(COCC)c1Br

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 3/20 0.38
CYP1A2 P05177 2/20 0.38
CYP2D6 P10635 2/20 0.38
CYP2C9 P11712 2/20 0.38
HIF1A Q16665 1/20 0.38
GABRA1 P14867 2/20 0.35
GABRB2 P47870 2/20 0.35
HSD17B10 Q99714 2/20 0.34
TSHR P16473 1/20 0.34
HMGCR P04035 1/20 0.32
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
HPGD P15428 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
SCHEMBL12705771 0.82 GABRA1 (0.37) CYP2C19CYP1A2CYP2D6CYP2C9HIF1A
SCHEMBL12727310 0.82 TSHR (0.40) CYP2C19CYP1A2CYP2D6CYP2C9HIF1A
SCHEMBL915238 0.80 PTPN1 (0.44) CYP2C19CYP1A2CYP2D6CYP2C9HIF1A
SCHEMBL914375 0.80 CYP2C19 (0.40) CYP2C19CYP1A2CYP2D6CYP2C9HIF1A
SCHEMBL914586 0.79 GABRA1 (0.34) CYP2C19CYP1A2CYP2D6CYP2C9HIF1A
Fluoride SCHEMBL915855 0.79 GABRA1 (0.34) CYP2C19CYP1A2CYP2D6CYP2C9HIF1A
SCHEMBL916519 0.78 CYP2D6 (0.39) CYP2C19CYP1A2CYP2D6CYP2C9HIF1A
SCHEMBL915857 0.77 CYP2C19 (0.33) CYP2C19CYP2D6GABRA1GABRB2
SCHEMBL4179739 0.77 HMGCR (0.33) CYP2C19GABRA1GABRB2HMGCR
SCHEMBL914908 0.76 PTPN1 (0.42) CYP2C19CYP1A2CYP2D6CYP2C9HIF1A

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 31 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 disclosed
US-9365471-B2 Substituted phenylsulfur trifluoride and other like fluorinating agents UBE INDUSTRIES, LTD. (JP) 2016-06-14 US disclosed
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-20140235898-A1 Substituted Phenylsulfur Trifluoride and Other Like Fluorinating Agents UBE INDUSTRIES, LTD. (JP) 2014-08-21 US 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-8710270-B2 Substituted phenylsulfur trifluoride and other like fluorinating agents UBE INDUSTRIES, LTD. (JP) 2014-04-29 US disclosed
US-8710270-B2 Substituted phenylsulfur trifluoride and other like fluorinating agents UBE INDUSTRIES, LTD. (JP) 2014-04-29 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-20080221364-A1 Bis[2,6-bis(methoxymethyl)phenyl]disulfide; intermediates IM&T RESEARCH, INC. (US) 2008-09-11 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-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-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
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
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 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 CYP2C19 2602/4885CYP1A2 2761/4885CYP2D6 1024/4885
US-20080221364-A1 Bis[2,6-bis(methoxymethyl)phenyl]disulfide; intermediates PFAS, STS, SCLY CYP2C19 882/4885CYP1A2 897/4885CYP2D6 168/4885
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 CYP2C19 997/4885CYP1A2 1572/4885CYP2D6 74/4885

“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.