SCHEMBL16788554

SCHEMBL16788554

CCCOCC[N+](C)(C)CCCS(=O)(=O)O

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BBOX1 O75936 1/20 0.38
HTT P42858 2/20 0.33
DNM1 Q05193 6/20 0.32
APP P05067 1/20 0.32
ENPP2 Q13822 3/20 0.31
MLNR O43193 1/20 0.31
NR1I2 O75469 1/20 0.31
ESR1 P03372 1/20 0.31
NR3C1 P04150 1/20 0.31
PGR P06401 1/20 0.31
ADRB2 P07550 1/20 0.31
CHRM2 P08172 1/20 0.31
ADRB1 P08588 1/20 0.31
HTR1A P08908 1/20 0.31
ADRA2A P08913 1/20 0.31
ADORA3 P0DMS8 1/20 0.31
CHRM1 P11229 1/20 0.31
DRD2 P14416 1/20 0.31
ADRA2B P18089 1/20 0.31
ADRA2C P18825 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
SCHEMBL17132313 0.82 BBOX1 (0.32) BBOX1
SCHEMBL1864397 0.81 DNM1 (0.48) BBOX1HTTDNM1APPENPP2
SCHEMBL15382997 0.81 DNM1 (0.50) BBOX1HTTDNM1APPENPP2
SCHEMBL918271 0.81 BBOX1 (0.46) BBOX1HTTDNM1APPLMNA
SCHEMBL12715630 0.80 BBOX1 (0.37) BBOX1APP
SCHEMBL12936200 0.80 HSD17B10 (0.32) DNM1APPHSD17B10
SCHEMBL11504754 0.80 HTT (0.48) HTTDNM1MLNRNR1I2ESR1
SCHEMBL11504766 0.80 HTT (0.48) HTTDNM1MLNRNR1I2ESR1
SCHEMBL11505834 0.80 HTT (0.48) HTTDNM1MLNRNR1I2ESR1
Water SCHEMBL1271206 0.80 DNM1 (0.46) BBOX1HTTDNM1APPENPP2

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-9410958-B2 Alkyne-activated fluorogenic azide compounds and methods of use thereof THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2016-08-09 US disclosed
US-9249379-B2 Liquid laundry detergent CONOPCO, INC. (US) 2016-02-02 US disclosed
US-20150276752-A1 ALKYNE-ACTIVATED FLUOROGENIC AZIDE COMPOUNDS AND METHODS OF USE THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2015-10-01 US disclosed
US-20150159121-A1 LIQUID LAUNDRY DETERGENT CONOPCO, INC., D/B/A UNILEVER 2015-06-11 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-20150276752-A1 ALKYNE-ACTIVATED FLUOROGENIC AZIDE COMPOUNDS AND METHODS OF USE THEREOF ALK, DNPEP, ACR BBOX1 987/4885HTT 1311/4885DNM1 2265/4885

“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.