SCHEMBL2836616

SCHEMBL2836616

CC(C)COc1ccc(C(O)C(N)c2ccc(Cl)c(Cl)c2)cc1

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.41
KMT2A Q03164 1/20 0.41
ACACB O00763 2/20 0.40
SLC6A2 P23975 9/20 0.39
SLC6A4 P31645 9/20 0.39
SLC6A3 Q01959 9/20 0.39
CYP3A4 P08684 8/20 0.39
CYP2D6 P10635 8/20 0.39
KCNH2 Q12809 7/20 0.39
MAPT P10636 1/20 0.38
ALDH1A1 P00352 1/20 0.36
LMNA P02545 1/20 0.36
HTT P42858 1/20 0.36

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
SCHEMBL7809264 1.00 SMN1; SMN2 (0.41) SMN1; SMN2KMT2AACACBSLC6A2SLC6A4
SCHEMBL7809218 0.80 CYP17A1 (0.48) KMT2ASLC6A2SLC6A4SLC6A3CYP3A4
SCHEMBL7803893 0.80 SLC6A2 (0.39) SMN1; SMN2SLC6A2SLC6A4SLC6A3CYP3A4
SCHEMBL2832123 0.80 SLC6A2 (0.39) SMN1; SMN2SLC6A2SLC6A4SLC6A3CYP3A4
SCHEMBL7813334 0.79 PARP15 (0.43) ACACB
SCHEMBL7813390 0.78 SLC6A2 (0.37) SMN1; SMN2ACACBSLC6A2SLC6A4SLC6A3
SCHEMBL2832135 0.78 SLC6A2 (0.37) SMN1; SMN2ACACBSLC6A2SLC6A4SLC6A3
Hydrochloric Acid SCHEMBL2839010 0.77 ALDH1A1 (0.41) SMN1; SMN2KMT2AACACBMAPTALDH1A1
SCHEMBL7812603 0.77 SLC6A2 (0.34) SMN1; SMN2SLC6A2SLC6A4SLC6A3CYP3A4
SCHEMBL7804278 0.76 SLC6A2 (0.45) SLC6A2SLC6A4SLC6A3CYP3A4CYP2D6

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-2398558-A1 AMINE OR AMINO ALCOHOLS AS GLYT1 INHIBITORS F. Hoffmann-La Roche AG (CH) 2011-12-28 EP claimed
WO-2010094659-A1 AMINE OR AMINO ALCOHOLS AS GLYT1 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2010-08-26 WO claimed
US-20100210592-A1 AMINES OR AMINO ALCOHOLS AS GLYT1 INHIBITORS HOFFMANN-LA ROCHE, INC. 2010-08-19 US claimed
US-8367838-B2 Amines or amino alcohols as GLYT1 inhibitors HOFFMANN-LA ROCHE INC. (US) 2013-02-05 US disclosed
US-20120232033-A1 AMINES OR AMINO ALCOHOLS AS GLYT1 INHIBITORS KOLCZEWSKI SABINE (DE) 2012-09-13 US disclosed
EP-2398558-A1 AMINE OR AMINO ALCOHOLS AS GLYT1 INHIBITORS F. Hoffmann-La Roche AG (CH) 2011-12-28 EP disclosed
WO-2010094659-A1 AMINE OR AMINO ALCOHOLS AS GLYT1 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2010-08-26 WO disclosed
US-20100210592-A1 AMINES OR AMINO ALCOHOLS AS GLYT1 INHIBITORS HOFFMANN-LA ROCHE, INC. 2010-08-19 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 (2 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-20120232033-A1 AMINES OR AMINO ALCOHOLS AS GLYT1 INHIBITORS GFPT1, CEPT1, SLC18A2 SMN1; SMN2 2112/4885KMT2A 397/4885ACACB 996/4885
US-20100210592-A1 AMINES OR AMINO ALCOHOLS AS GLYT1 INHIBITORS GFPT1, CEPT1, SLC18A2 SMN1; SMN2 2112/4885KMT2A 397/4885ACACB 996/4885

“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.