SCHEMBL4454414

SCHEMBL4454414

O=C(O)C[C@H](O)c1ccccn1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.49
CYP1A2 P05177 2/20 0.49
KDM4E B2RXH2 3/20 0.49
PTPRA P18433 1/20 0.46
SLC6A3 Q01959 2/20 0.46
SLC6A2 P23975 1/20 0.46
SLC6A4 P31645 1/20 0.46
NPSR1 Q6W5P4 1/20 0.43
CYP3A4 P08684 3/20 0.42
LMNA P02545 3/20 0.42
NAPRT Q6XQN6 1/20 0.42
P4HTM Q9NXG6 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
MEN1 O00255 1/20 0.42
GAA P10253 1/20 0.42
KMT2A Q03164 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
TSHR P16473 3/20 0.41
CYP2C19 P33261 2/20 0.41
RAB9A P51151 1/20 0.41

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
SCHEMBL4454418 1.00 ALDH1A1 (0.49) ALDH1A1CYP1A2KDM4EPTPRASLC6A3
SCHEMBL6569899 0.83 ALDH1A1 (0.50) ALDH1A1CYP1A2KDM4EPTPRASLC6A3
Hydrochloric Acid SCHEMBL6569465 0.81 ALDH1A1 (0.49) ALDH1A1CYP1A2KDM4EPTPRASLC6A3
SCHEMBL23228578 0.80 CYP1A2 (0.40) ALDH1A1CYP1A2KDM4EPTPRASLC6A3
SCHEMBL1048956 0.80 ALDH1A1 (0.47) ALDH1A1CYP1A2KDM4EPTPRASLC6A3
SCHEMBL1209089 0.80 CYP1A2 (0.51) ALDH1A1CYP1A2KDM4ESLC6A3SLC6A2
SCHEMBL2583959 0.80 CYP1A2 (0.47) ALDH1A1CYP1A2KDM4EPTPRASLC6A3
SCHEMBL25152686 0.80 CYP1A2 (0.51) ALDH1A1CYP1A2KDM4ESLC6A3SLC6A2
SCHEMBL6950889 0.80 ALDH1A1 (0.47) ALDH1A1CYP1A2KDM4EPTPRASLC6A3
SCHEMBL1131686 0.80 ALDH1A1 (0.55) ALDH1A1CYP1A2KDM4ESLC6A3SLC6A2

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
EP-1405917-B1 Process for the production of 3-Heteroaryl-3-hydroxy-propionic acid derivatives by enantioselective microbial reduction SALTIGO GMBH (DE) 2013-08-14 EP claimed
US-20040181058-A1 Process for preparing 3-heteroaryl-3-hydroxypropanoic acid derivatives LANXESS DEUTSCHLAND GMBH (DE) 2004-09-16 US claimed
US-7553970-B2 Process for preparing 3-heteroaryl-3-hydroxypropanoic acid derivatives LANXESS DEUTSCHLAND GMBH (DE) 2009-06-30 US disclosed
US-20040181058-A1 Process for preparing 3-heteroaryl-3-hydroxypropanoic acid derivatives LANXESS DEUTSCHLAND GMBH (DE) 2004-09-16 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-20040181058-A1 Process for preparing 3-heteroaryl-3-hydroxypropanoic acid derivatives HPD, HAAO, GRHPR ALDH1A1 195/4885CYP1A2 27/4885KDM4E 2493/4885

“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.