SCHEMBL9955946

SCHEMBL9955946

C[C@@H](c1ccc(Br)cc1)N(CC[C@](O)(CC(C)(C)O)c1ccccc1)C(=O)O

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 1/20 0.36
CYP3A4 P08684 1/20 0.35
CYP2C9 P11712 1/20 0.35
HSD11B1 P28845 1/20 0.35
SMN1; SMN2 Q16637 2/20 0.34
KMT2A Q03164 2/20 0.34
MEN1 O00255 1/20 0.34
PMP22 Q01453 1/20 0.34
ALDH1A1 P00352 3/20 0.33
LMNA P02545 3/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
CNR1 P21554 1/20 0.33
CHRM2 P08172 3/20 0.32
CHRM1 P11229 3/20 0.32
KIF11 P52732 1/20 0.32
CHRM3 P20309 1/20 0.32
TRPM8 Q7Z2W7 1/20 0.32
DRD1 P21728 2/20 0.32
SLC6A2 P23975 2/20 0.32
SLC6A4 P31645 2/20 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
SCHEMBL15674404 1.00 ALOX5 (0.36) ALOX5CYP3A4CYP2C9HSD11B1SMN1; SMN2
SCHEMBL956652 0.89 SMN1; SMN2 (0.34) ALOX5CYP3A4CYP2C9HSD11B1SMN1; SMN2
SCHEMBL10066610 0.87 BCHE (0.33) ALOX5CYP3A4CYP2C9HSD11B1SMN1; SMN2
SCHEMBL1431288 0.86 ALOX5 (0.36) ALOX5SMN1; SMN2KMT2AMEN1PMP22
SCHEMBL1431291 0.86 ALOX5 (0.36) ALOX5SMN1; SMN2KMT2AMEN1PMP22
SCHEMBL1431286 0.86 ALOX5 (0.36) ALOX5SMN1; SMN2KMT2AMEN1PMP22
SCHEMBL15675005 0.79 HSD11B1 (0.45) CYP3A4CYP2C9HSD11B1
SCHEMBL3670614 0.78 CYP2C19 (0.37) ALOX5SMN1; SMN2KMT2APMP22ALDH1A1
SCHEMBL958625 0.78 UTS2R (0.38)
SCHEMBL15163671 0.78 UTS2R (0.38)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8916701-B2 Methods of making diastereomeric organic compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-12-23 US disclosed
EP-2655349-B1 METHODS OF MAKING DIASTEREOMERIC ORGANIC COMPOUNDS BOEHRINGER INGELHEIM INT (DE) 2014-10-15 EP disclosed
US-20140135493-A1 METHODS OF MAKING DIASTEREOMERIC ORGANIC COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-15 US disclosed
EP-2655349-A1 METHODS OF MAKING DIASTEREOMERIC ORGANIC COMPOUNDS Boehringer Ingelheim International GmbH (DE) 2013-10-30 EP disclosed
WO-2012087720-A1 METHODS OF MAKING DIASTEREOMERIC ORGANIC COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-28 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 (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-20140135493-A1 METHODS OF MAKING DIASTEREOMERIC ORGANIC COMPOUNDS HSD11B1, HSD11B2, HSD17B1 ALOX5 347/4885CYP3A4 57/4885CYP2C9 72/4885

“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.