SCHEMBL5361397

SCHEMBL5361397

NCC1COc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
AQP1 P29972 3/20 0.51
CA2 P00918 4/20 0.40
PRKAB2 O43741 1/20 0.35
PRKAG1 P54619 1/20 0.35
PRKAA2 P54646 1/20 0.35
PRKAA1 Q13131 1/20 0.35
PRKAG3 Q9UGI9 1/20 0.35
PRKAG2 Q9UGJ0 1/20 0.35
PRKAB1 Q9Y478 1/20 0.35
HTR2A P28223 2/20 0.33
HTR2C P28335 2/20 0.33
HTR2B P41595 2/20 0.33
SLC6A4 P31645 1/20 0.33
LMNA P02545 1/20 0.33
ADRA1D P25100 2/20 0.32
ADRA1A P35348 2/20 0.32
ADRA1B P35368 2/20 0.32
HTR1A P08908 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
SCHEMBL5361392 1.00 AQP1 (0.51) AQP1CA2PRKAB2PRKAG1PRKAA2
SCHEMBL8225828 1.00 AQP1 (0.51) AQP1CA2PRKAB2PRKAG1PRKAA2
Hydrochloric Acid SCHEMBL5473282 0.99 AQP1 (0.50) AQP1CA2PRKAB2PRKAG1PRKAA2
Hydrochloric Acid SCHEMBL5472045 0.99 AQP1 (0.50) AQP1CA2PRKAB2PRKAG1PRKAA2
SCHEMBL8225993 0.94 AQP1 (0.46) AQP1CA2PRKAB2PRKAG1PRKAA2
SCHEMBL8225710 0.92 AQP1 (0.45) AQP1CA2PRKAB2PRKAG1PRKAA2
SCHEMBL8225938 0.91 AQP1 (0.50) AQP1CA2PRKAB2PRKAG1PRKAA2
SCHEMBL12960512 0.89 CA2 (0.43) AQP1CA2PRKAB2PRKAG1PRKAA2
SCHEMBL8225812 0.88 AQP1 (0.46) AQP1CA2PRKAB2PRKAG1PRKAA2
SCHEMBL14201642 0.88 AQP1 (0.42) AQP1CA2PRKAB2PRKAG1PRKAA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2007123942-A2 BENZODIOXANE AND BENZODIOXOLANE DERIVATIVES AND USES THEREOF WYETH (US) 2007-11-01 WO disclosed
US-20070255065-A1 Benzodioxane and benzodioxolane derivatives and uses thereof WYETH (US) 2007-11-01 US disclosed
US-20070249709-A1 Crystal forms of (S)-(8(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro benzo[b][1,4]dioxin-2-yl)methanamine hydrochloride salt WYETH (US) 2007-10-25 US disclosed
US-20060241172-A1 Benzodioxane and benzodioxolane derivatives and uses thereof WYETH (US) 2006-10-26 US disclosed
US-20060241172-A1 Benzodioxane and benzodioxolane derivatives and uses thereof WYETH (US) 2006-10-26 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-20060241172-A1 Benzodioxane and benzodioxolane derivatives and uses thereof HTR2C, HTR1D, HTR1A AQP1 1697/4885CA2 4153/4885PRKAB2 4344/4885
US-20070255065-A1 Benzodioxane and benzodioxolane derivatives and uses thereof TBXA2R, HTR2C, NPY1R AQP1 2199/4885CA2 2702/4885PRKAB2 4525/4885
US-20070249709-A1 Crystal forms of (S)-(8(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro benzo[b][1,4]dioxin-2-yl)methanamine hydrochloride salt HTR2C, HTR2A, HTR1B AQP1 2061/4885CA2 1851/4885PRKAB2 2488/4885

“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.