SCHEMBL589968

SCHEMBL589968

CC(=O)NC(CCc1ccc(-c2ccc(Br)cc2F)cc1Cl)(COC(C)=O)COC(C)=O

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 1/20 0.39
MTNR1B P49286 1/20 0.36
APP P05067 2/20 0.34
PSEN1 P49768 1/20 0.34
PSEN2 P49810 1/20 0.34
APH1B Q8WW43 1/20 0.34
NCSTN Q92542 1/20 0.34
APH1A Q96BI3 1/20 0.34
PSENEN Q9NZ42 1/20 0.34
MMP1 P03956 1/20 0.34
MMP2 P08253 1/20 0.34
MMP3 P08254 1/20 0.34
MMP7 P09237 1/20 0.34
MMP9 P14780 1/20 0.34
MMP13 P45452 1/20 0.34
SCN9A Q15858 1/20 0.33
ALDH1A1 P00352 1/20 0.33
ROCK2 O75116 1/20 0.31
ROCK1 Q13464 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
SCHEMBL589159 0.88 TSHR (0.35) ALDH1A1ROCK2ROCK1
SCHEMBL589109 0.84 S1PR1 (0.58) S1PR1APPPSEN1PSEN2APH1B
SCHEMBL10168093 0.82 S1PR1 (0.39) S1PR1MMP1MMP2MMP3MMP7
SCHEMBL10168087 0.75 MMP1 (0.37) MMP1MMP2MMP3MMP7MMP9
SCHEMBL590122 0.75 HCAR2 (0.45) S1PR1ALDH1A1
SCHEMBL10168147 0.74 S1PR1 (0.52) S1PR1APPPSEN1PSEN2APH1B
Hydrochloric Acid SCHEMBL590868 0.73 S1PR1 (0.51) S1PR1APPPSEN1PSEN2APH1B
SCHEMBL589863 0.72 KDM4E (0.39) ALDH1A1
SCHEMBL589272 0.70 S1PR1 (0.41) S1PR1
SCHEMBL590688 0.70 S1PR1 (0.40) S1PR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2017257-B1 2-AMINOBUTANOL COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES MITSUBISHI TANABE PHARMA CORP (JP) 2014-08-06 EP disclosed
US-8114902-B2 2-aminobutanol compound and use thereof for medical purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-02-14 US disclosed
US-8114902-B2 2-aminobutanol compound and use thereof for medical purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-02-14 US disclosed
US-8114902-B2 2-aminobutanol compound and use thereof for medical purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-02-14 US disclosed
US-20090082311-A1 2-Aminobutanol Compound and Use Thereof for Medical Purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-03-26 US disclosed
US-20090082311-A1 2-Aminobutanol Compound and Use Thereof for Medical Purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-03-26 US disclosed
US-20090082311-A1 2-Aminobutanol Compound and Use Thereof for Medical Purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-03-26 US disclosed
EP-2017257-A1 2-AMINOBUTANOL COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES Mitsubishi Tanabe Pharma Corporation (JP) 2009-01-21 EP disclosed
EP-2017257-A1 2-AMINOBUTANOL COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES Mitsubishi Tanabe Pharma Corporation (JP) 2009-01-21 EP 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-20090082311-A1 2-Aminobutanol Compound and Use Thereof for Medical Purposes ADRB2, ADRB1, ADRB3 S1PR1 843/4885MTNR1B 305/4885APP 3332/4885

“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.