SCHEMBL544683

SCHEMBL544683

CCCCCCOC(=O)C(F)(F)Br

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NAAA Q02083 1/20 0.52
CES2 O00748 1/20 0.50
EPHX1 P07099 1/20 0.48
TSHR P16473 4/20 0.47
ALDH1A1 P00352 2/20 0.47
FAAH O00519 1/20 0.47
LMNA P02545 1/20 0.47
TP53 P04637 1/20 0.44
CYP3A4 P08684 1/20 0.44
MAPK1 P28482 1/20 0.44
HCAR2 Q8TDS4 1/20 0.44
RAD52 P43351 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
NPC1 O15118 1/20 0.44
MAPT P10636 1/20 0.44
RAB9A P51151 1/20 0.44
ESR1 P03372 1/20 0.44
AKR1C4 P17516 1/20 0.44
AKR1C3 P42330 1/20 0.44
AKR1C2 P52895 1/20 0.44

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
SCHEMBL20460614 1.00 NAAA (0.52) NAAACES2EPHX1TSHRALDH1A1
SCHEMBL544533 0.98 NAAA (0.48) NAAACES2EPHX1TSHRALDH1A1
SCHEMBL543653 0.92 ALDH1A1 (0.50) NAAACES2EPHX1TSHRALDH1A1
SCHEMBL4080844 0.84 CES2 (0.58) NAAACES2EPHX1TSHRFAAH
SCHEMBL2691990 0.84 CES2 (0.58) NAAACES2EPHX1TSHRFAAH
SCHEMBL31567520 0.84 NAAA (0.55) NAAAEPHX1TSHRALDH1A1FAAH
SCHEMBL4255348 0.84 CES2 (0.58) NAAACES2EPHX1TSHRFAAH
SCHEMBL4361492 0.84 CES2 (0.58) NAAACES2EPHX1TSHRFAAH
SCHEMBL1123659 0.84 CES2 (0.58) NAAACES2EPHX1TSHRFAAH
SCHEMBL11430171 0.84 NAAA (0.55) NAAAEPHX1TSHRALDH1A1FAAH

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2018141986-A1 NOVEL HETEROCYCLIC COMPOUNDS AND THEIR USE IN PREVENTING OR TREATING BACTERIAL INFECTIONS MUTABILIS (FR) 2018-08-09 WO disclosed
EP-3357924-A1 NOVEL HETEROCYCLIC COMPOUNDS AND THEIR USE IN PREVENTING OR TREATING BACTERIAL INFECTIONS Mutabilis (FR) 2018-08-08 EP disclosed
US-8222448-B2 Processes for production of 2-bromo-2,2-difluoroethanol and 2-(alkylcarbonyloxy)-1, 1-difluoroethanesulfonic acid salt CENTRAL GLASS COMPANY, LIMITED (JP) 2012-07-17 US disclosed
US-8110711-B2 Processes for production of 2-bromo-2,2-difluoroethanol and 2-(alkylcarbonyloxy)-1,1-difluoroethanesulfonic acid salt CENTRAL GLASS COMPANY, LIMITED (JP) 2012-02-07 US disclosed
US-20110319652-A1 Processes for Production of 2-Bromo-2,2-Difluoroethanol and 2-(Alkylcarbonyloxy)-1, 1-Difluoroethanesulfonic Acid Salt CENTRAL GLASS COMPANY, LIMITED (JP) 2011-12-29 US disclosed
US-20110015431-A1 Processes for Production of 2-Bromo-2,2-Difluoroethanol and 2-(Alkylcarbonyloxy)-1,1-Difluoroethanesulfonic Acid Salt CENTRAL GLASS COMPANY, LIMITED (JP) 2011-01-20 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 (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-20110319652-A1 Processes for Production of 2-Bromo-2,2-Difluoroethanol and 2-(Alkylcarbonyloxy)-1, 1-Difluoroethanesulfonic Acid Salt HAO2, SULT2A1, CYP2F1 NAAA 1529/4885CES2 186/4885EPHX1 659/4885
US-20110015431-A1 Processes for Production of 2-Bromo-2,2-Difluoroethanol and 2-(Alkylcarbonyloxy)-1,1-Difluoroethanesulfonic Acid Salt HAO2, SULT2A1, CYP2F1 NAAA 1529/4885CES2 186/4885EPHX1 659/4885

“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.