SCHEMBL4205273

SCHEMBL4205273

O=C1OC[C@@H](c2ccccc2)N2[C@@H](c3ccncc3)O[C@@H](c3ccncc3)[C@H]12

nearest known ligand 0.36

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
IDH1 O75874 12/20 0.36
RIPK1 Q13546 1/20 0.34
ALDH1A1 P00352 2/20 0.33
GAA P10253 1/20 0.33
HTT P42858 1/20 0.33
MAOA P21397 1/20 0.33
MAOB P27338 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2C9 P11712 1/20 0.33
CYP2C19 P33261 1/20 0.33
NPSR1 Q6W5P4 2/20 0.32
CYP19A1 P11511 2/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
MAPT P10636 1/20 0.32

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
SCHEMBL13375718 1.00 IDH1 (0.36) IDH1RIPK1ALDH1A1GAAHTT
SCHEMBL5552934 1.00 IDH1 (0.36) IDH1RIPK1ALDH1A1GAAHTT
SCHEMBL19795842 0.92 ALDH1A1 (0.34) IDH1ALDH1A1GAAHTTNPSR1
SCHEMBL18011728 0.85 CYP19A1 (0.36) ALDH1A1HTTMAOAMAOBCYP3A4
SCHEMBL18011887 0.84 MAPK1 (0.44) ALDH1A1MAOAMAOBCYP19A1MEN1
SCHEMBL18011735 0.84 SCN9A (0.35) HTTNPSR1KMT2AMAPT
SCHEMBL19795849 0.81 MAPK1 (0.41) ALDH1A1MAOBCYP19A1MEN1KMT2A
SCHEMBL19795855 0.80 LMNA (0.35) HTTNPSR1MEN1KMT2AMAPT
SCHEMBL18012015 0.79 STING1 (0.35) ALDH1A1HTTMEN1KMT2AMAPT
SCHEMBL18011890 0.79 MDM2 (0.38) CYP2C19MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1841743-B1 3-Aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-amino-propionic acid amides and related compounds having analgesic and/or immuno stimulant activity ALLERGAN INC (US) 2016-01-20 EP disclosed
EP-2474534-B1 3-Aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-amino-propionic acid amides and related compounds having analgesic and/or immunostimulant activity ALLERGAN INC (US) 2015-07-29 EP disclosed
US-8927589-B2 3-aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-aminopropionic acid amides and related compounds having analgesic and/or immuno stimulant activity ALLERGAN, INC. (US) 2015-01-06 US disclosed
US-8927589-B2 3-aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-aminopropionic acid amides and related compounds having analgesic and/or immuno stimulant activity ALLERGAN, INC. (US) 2015-01-06 US disclosed
US-8927589-B2 3-aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-aminopropionic acid amides and related compounds having analgesic and/or immuno stimulant activity ALLERGAN, INC. (US) 2015-01-06 US disclosed
US-20130202653-A1 3-ARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES, 3-HETEROARYL-3-HYDROXY-2-AMINOPROPIONIC ACID AMIDES AND RELATED COMPOUNDS HAVING ANALGESIC AND/OR IMMUNO STIMULANT ACTIVITY ALLERGAN, INC. (US) 2013-08-08 US disclosed
US-8431599-B2 3-aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-amino-propionic acid amides and related compounds having analgesic and/or immuno stimulant activity ALLERGAN, INC. (US) 2013-04-30 US disclosed
US-8431599-B2 3-aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-amino-propionic acid amides and related compounds having analgesic and/or immuno stimulant activity ALLERGAN, INC. (US) 2013-04-30 US disclosed
US-20130005717-A1 3-ARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES, 3-HETEROARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES AND RELATED COMPOUNDS HAVING ANALGESIC AND/OR IMMUNO STIMULANT ACTIVITY EXONHIT THERAPEUTICS SA (FR) 2013-01-03 US disclosed
US-20130005717-A1 3-ARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES, 3-HETEROARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES AND RELATED COMPOUNDS HAVING ANALGESIC AND/OR IMMUNO STIMULANT ACTIVITY EXONHIT THERAPEUTICS SA (FR) 2013-01-03 US disclosed
US-20130005717-A1 3-ARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES, 3-HETEROARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES AND RELATED COMPOUNDS HAVING ANALGESIC AND/OR IMMUNO STIMULANT ACTIVITY EXONHIT THERAPEUTICS SA (FR) 2013-01-03 US disclosed
US-8288556-B2 3-aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-amino-propionic acid amides and related compounds having analgesic and/or immuno stimulant activity ALLERGAN, INC. (US) 2012-10-16 US disclosed
US-8288556-B2 3-aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-amino-propionic acid amides and related compounds having analgesic and/or immuno stimulant activity ALLERGAN, INC. (US) 2012-10-16 US disclosed
EP-2474534-A1 3-Aryl-3-hydroxy-2-amino-propionic acid amides, 3-heteroaryl-3-hydroxy-2-amino-propionic acid amides and related compounds having analgesic and/or immunostimulant activity Allergan, Inc. (US) 2012-07-11 EP disclosed
US-20090036436-A1 3-ARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES, 3-HETEROARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES AND RELATED COMPOUNDS HAVING ANALGESIC AND/OR IMMUNO STIMULANT ACTIVITY ALLERGAN, INC. 2009-02-05 US disclosed
US-20090036436-A1 3-ARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES, 3-HETEROARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES AND RELATED COMPOUNDS HAVING ANALGESIC AND/OR IMMUNO STIMULANT ACTIVITY ALLERGAN, INC. 2009-02-05 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-20090036436-A1 3-ARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES, 3-HETEROARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES AND RELATED COMPOUNDS HAVING ANALGESIC AND/OR IMMUNO STIMULANT ACTIVITY OPRL1, HCAR2, OPRM1 IDH1 2828/4885RIPK1 4869/4885ALDH1A1 246/4885
US-20130005717-A1 3-ARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES, 3-HETEROARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES AND RELATED COMPOUNDS HAVING ANALGESIC AND/OR IMMUNO STIMULANT ACTIVITY OPRL1, HCAR2, OPRM1 IDH1 2828/4885RIPK1 4869/4885ALDH1A1 246/4885
US-20130202653-A1 3-ARYL-3-HYDROXY-2-AMINO-PROPIONIC ACID AMIDES, 3-HETEROARYL-3-HYDROXY-2-AMINOPROPIONIC ACID AMIDES AND RELATED COMPOUNDS HAVING ANALGESIC AND/OR IMMUNO STIMULANT ACTIVITY HCAR2, HCAR3, OPRL1 IDH1 2930/4885RIPK1 4866/4885ALDH1A1 208/4885

“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.