SCHEMBL13449772

SCHEMBL13449772

CC(C)COc1cc(OCC(C)(C)C)c(OCC(C)(C)C)cc1OCC(C)(C)C

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.47
GAA P10253 1/20 0.47
TLR8 Q9NR97 1/20 0.37
MAPT P10636 2/20 0.34
THRB P10828 2/20 0.34
HTR2C P28335 1/20 0.34
GPR55 Q9Y2T6 1/20 0.34
KDM1A O60341 1/20 0.34
DHODH Q02127 1/20 0.33
PLA2G7 Q13093 1/20 0.33
NUDT1 P36639 1/20 0.33
PDE4B Q07343 3/20 0.33
XDH P47989 2/20 0.33
PDE4A P27815 1/20 0.33
PDE4C Q08493 1/20 0.33
PDE4D Q08499 1/20 0.33
TP53 P04637 1/20 0.33
HIF1A Q16665 1/20 0.33
KDM4E B2RXH2 1/20 0.31
MEN1 O00255 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
SCHEMBL16473602 0.84 NUDT1 (0.41) ALDH1A1MAPTTHRBNUDT1PDE4B
SCHEMBL19919286 0.75 MAPT (0.45) ALDH1A1MAPTKDM4EMEN1KMT2A
SCHEMBL17430828 0.75 LMNA (0.45) ALDH1A1GAAMAPTTHRBGPR55
SCHEMBL15383224 0.73 TRIM24 (0.47) HIF1AKDM4EKMT2A
SCHEMBL7162693 0.71 ALDH1A1 (0.52) ALDH1A1GAATLR8MAPTTHRB
SCHEMBL29281962 0.70 ALDH1A1 (0.55) ALDH1A1GAATLR8MAPTTHRB
SCHEMBL13475558 0.69 ALDH1A1 (0.48) ALDH1A1GAATLR8MAPTTHRB
SCHEMBL15383218 0.68 HIF1A (0.49) ALDH1A1GAAMAPTTP53HIF1A
SCHEMBL8405198 0.67 ALDH1A1 (0.40) ALDH1A1GAATLR8MAPTTHRB
SCHEMBL13607201 0.67 ALDH1A1 (0.61) ALDH1A1GAATLR8MAPTTHRB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170368004-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS ARDELYX, INC. 2017-12-28 US disclosed
US-20170340623-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS ARDELYX, INC. 2017-11-30 US disclosed
US-9408840-B2 Compounds and methods for inhibiting NHE-mediated antiport in the treatment of disorders associated with fluid retention or salt overload and gastrointestinal tract disorder ARDELYX, INC. (US) 2016-08-09 US disclosed
US-20150336892-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS ARDELYX, INC (US) 2015-11-26 US disclosed
US-20150190389-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDER ARDELYX, INC. (US) 2015-07-09 US disclosed
US-8541448-B2 Compounds and methods for inhibiting NHE-mediated antiport in the treatment of disorders associated with fluid retention or salt overload and gastrointestinal tract disorders ARDELYX, INC. (US) 2013-09-24 US disclosed
US-20120263670-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS ARDELYX, INC. (US) 2012-10-18 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 (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-20150190389-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDER SLC9A1, SLC9A2, SLC10A2 ALDH1A1 3416/4885GAA 3524/4885TLR8 91/4885
US-20150336892-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS SLC10A1, SLC10A2, FABP2 ALDH1A1 1732/4885GAA 746/4885TLR8 1222/4885
US-20120263670-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS SLC10A1, SLC10A2, FABP2 ALDH1A1 1732/4885GAA 746/4885TLR8 1222/4885
US-20170340623-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS SLC10A1, SLC10A2, FABP3 ALDH1A1 2512/4885GAA 1585/4885TLR8 258/4885
US-20170368004-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS SLC10A1, SLC10A2, FABP2 ALDH1A1 1732/4885GAA 746/4885TLR8 1222/4885

“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.