SCHEMBL588965

SCHEMBL588965

COc1ccc(Sc2ccc(-c3ccc(CCC4(NC(C)=O)COC(C)(C)OC4)cc3)c(F)c2)cc1

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 4/20 0.38
APP P05067 1/20 0.38
CYP2C19 P33261 1/20 0.38
S1PR3 Q99500 1/20 0.37
AKR1C3 P42330 1/20 0.35
AKR1C2 P52895 1/20 0.35
FFAR1 O14842 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.34
FFAR4 Q5NUL3 3/20 0.34
CA2 P00918 1/20 0.34
CA4 P22748 1/20 0.34
KLKB1 P03952 1/20 0.33
RAB9A P51151 1/20 0.33
LIPG Q9Y5X9 1/20 0.33
MAOA P21397 1/20 0.32
MAOB P27338 1/20 0.32
LMNA P02545 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
SCHEMBL589149 0.93 S1PR1 (0.39) S1PR1S1PR3AKR1C3AKR1C2FFAR1
SCHEMBL589208 0.90 S1PR1 (0.45) S1PR1S1PR3FFAR1SMN1; SMN2FFAR4
SCHEMBL589561 0.90 S1PR1 (0.44) S1PR1CYP2C19S1PR3AKR1C3AKR1C2
SCHEMBL588843 0.89 S1PR1 (0.37) S1PR1APPCYP2C19S1PR3AKR1C3
SCHEMBL589919 0.88 S1PR1 (0.38) S1PR1S1PR3AKR1C3AKR1C2SMN1; SMN2
SCHEMBL590203 0.86 S1PR1 (0.47) S1PR1S1PR3AKR1C3AKR1C2
SCHEMBL13968396 0.84 S1PR1 (0.38) S1PR1APPCYP2C19S1PR3AKR1C3
SCHEMBL589218 0.83 S1PR1 (0.37) S1PR1S1PR3SMN1; SMN2
SCHEMBL589581 0.81 FPR2 (0.38)
SCHEMBL10168113 0.72 S1PR1 (0.64) S1PR1APPCYP2C19S1PR3MAOB

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 8 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

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 843/4885APP 3332/4885CYP2C19 407/4885

“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.