SCHEMBL734227

SCHEMBL734227

C=CCCOC(=O)OCC#N

nearest known ligand 0.38

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.38
CA2 P00918 1/20 0.32
CA9 Q16790 1/20 0.32
ZDHHC20 Q5W0Z9 1/20 0.30
ZDHHC2 Q9UIJ5 1/20 0.30
KDM4E B2RXH2 1/20 0.30

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
SCHEMBL1477969 0.83 SLC1A3 (0.33) ALDH1A1ZDHHC20ZDHHC2
SCHEMBL47886 0.82 CA2 (0.42) ALDH1A1CA2CA9KDM4E
SCHEMBL18671075 0.82 MAPT (0.39) ALDH1A1ZDHHC20ZDHHC2
SCHEMBL22558222 0.80 ALDH1A1 (0.38) ALDH1A1ZDHHC20ZDHHC2KDM4E
SCHEMBL2879079 0.76 ALDH1A1 (0.38) ALDH1A1ZDHHC20ZDHHC2
SCHEMBL7003693 0.76 ALDH1A1 (0.34) ALDH1A1
SCHEMBL18671078 0.75
SCHEMBL22558074 0.75 ALDH1A1 (0.39) ALDH1A1ZDHHC20ZDHHC2KDM4E
SCHEMBL22557958 0.72 ALDH1A1 (0.48) ALDH1A1ZDHHC20ZDHHC2
SCHEMBL18672372 0.72

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 75 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2998288-B1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY ACADIA PHARM INC (US) 2022-08-24 EP disclosed
US-20200060995-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity ACADIA PHARMACEUTICALS INC. 2020-02-27 US disclosed
US-20180256517-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity ACADIA PHARMACEUTICALS INC. 2018-09-13 US disclosed
US-20180085327-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity ACADIA PHARMACEUTICALS INC. 2018-03-29 US disclosed
US-20160361275-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY ACADIA PHARMACEUTICALS INC. 2016-12-15 US disclosed
US-20160318847-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY ACADIA PHARMACEUTICALS INC. 2016-11-03 US disclosed
US-9458082-B2 Substituted phenethylamines with serotoninergic and/or norepinephrinergic activity AUSPEX PHARMACEUTICALS, INC. (US) 2016-10-04 US disclosed
US-9422225-B2 Substituted phenethylamines with serotoninergic and/or norepinephrinergic activity AUSPEX PHARMACEUTICALS, INC. (US) 2016-08-23 US disclosed
EP-2998288-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY Auspex Pharmaceuticals, Inc. (US) 2016-03-23 EP disclosed
EP-1954669-B1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY AUSPEX PHARMACEUTICALS INC (US) 2015-07-08 EP disclosed
EP-1636160-A2 NOVEL THERAPEAUTIC AGENTS FOR THE TREATMENT OF CANCER, METABOLIC DISEASES AND SKIN DISORDERS Auspex Pharmaceuticals (US) 2006-03-22 EP disclosed
US-20060014800-A1 Novel therapeutic agents for the treatment of cancer, metabolic diseases and skin disorders AUSPEX PHARMACEUTICALS, INC. 2006-01-19 US disclosed
WO-2005108338-A1 NOVEL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER, METABOLIC DISEASES AND SKIN DISORDERS AUSPEX PHARMACEUTICALS (US) 2005-11-17 WO disclosed
EP-1594835-A2 METHOD OF PREPARATION OF HETEROCYCLIC MOLECULES WITH PHARMACEUTICAL PHARMACEUTICAL EXCIPIENT COSMECEUTICAL AGROCHEMICAL AND INDUSTRIAL USES Auspex Pharmaceuticals, Inc. (US) 2005-11-16 EP disclosed
US-20050234050-A1 Ph sensitive prodrugs of 2,6-diisopropylphenol AUSPEX PHARMACEUTICALS INC 2005-10-20 US disclosed
WO-2005049582-A1 METHOD OF PREPARATION OF NOVEL NUCLEOSIDE ANALOGS AND USES AUSPEX PHARMACEUTICALS, INC. (US) 2005-06-02 WO disclosed
WO-2005044201-A2 PH SENSITIVE PRODRUGS OF 2,6-DIISOPROPYLPHENOL AUSPEX PHARMACEUTICALS, INC. (US) 2005-05-19 WO disclosed
WO-2005011573-A2 NOVEL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER, METABOLIC DISEASES AND SKIN DISORDERS AUSPEX PHARMACEUTICALS, INC. (US) 2005-02-10 WO disclosed
WO-2005000233-A2 NOVEL THERAPEAUTIC AGENTS FOR THE TREATMENT OF CANCER, METABOLIC DISEASES AND SKIN DISORDERS AUSPEX PHARMACEUTICALS (US) 2005-01-06 WO disclosed
WO-2004064745-A2 METHOD OF PREPARATION OF HETEROCYCLIC MOLECULES WITH PHARMACEUTICAL PHARMACEUTICAL EXCIPIENT COSMECEUTICAL AGROCHEMICAL AND INDUSTRIAL USES AUSPEX PHARMACEUTICALS, INC. (US) 2004-08-05 WO 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 (7 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-20050234050-A1 Ph sensitive prodrugs of 2,6-diisopropylphenol CYP2D6, CYP2B6, CYP2A6 ALDH1A1 430/4885CA2 212/4885CA9 1942/4885
US-20180256517-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885CA2 3062/4885CA9 3887/4885
US-20200060995-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885CA2 3062/4885CA9 3887/4885
US-20160361275-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885CA2 3062/4885CA9 3887/4885
US-20160318847-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885CA2 3062/4885CA9 3887/4885
US-20060014800-A1 Novel therapeutic agents for the treatment of cancer, metabolic diseases and skin disorders IGF1R, INSR, MC1R ALDH1A1 1076/4885CA2 3979/4885CA9 4095/4885
US-20180085327-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885CA2 3062/4885CA9 3887/4885

“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.