SCHEMBL13898799

SCHEMBL13898799

CC(=O)c1cc(CC#N)cc(C(=O)O)c1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TPMT P51580 1/20 0.36
AKR1C3 P42330 1/20 0.36
AKR1C2 P52895 1/20 0.36
CA5A P35218 1/20 0.36
POLB P06746 1/20 0.36
ALOX15 P16050 1/20 0.36
HTT P42858 1/20 0.36
CREBBP Q92793 2/20 0.36
PIK3CA P42336 1/20 0.35
PIK3CG P48736 1/20 0.35
BRD4 O60885 1/20 0.34
KMT2A Q03164 2/20 0.34
LMNA P02545 1/20 0.34
MEN1 O00255 1/20 0.34
MAOB P27338 1/20 0.34
MRGPRX4 Q96LA9 1/20 0.34
PLA2G2A P14555 1/20 0.33
FOLH1 Q04609 1/20 0.33
CA12 O43570 1/20 0.33
CA1 P00915 1/20 0.33

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
SCHEMBL18048907 0.91 CA12 (0.39) TPMTCA5APOLBALOX15HTT
SCHEMBL3638977 0.87 CA12 (0.39) TPMTCA5APOLBALOX15HTT
SCHEMBL29130789 0.82 TPMT (0.55) TPMTPOLBALOX15HTTKMT2A
SCHEMBL13307499 0.81 ALDH1A1 (0.37) TPMTPOLBALOX15HTTBRD4
SCHEMBL13898800 0.81 KDM4E (0.42) POLBLMNACA12CA1CA2
SCHEMBL13898625 0.81 KDM4E (0.42) POLBCREBBPLMNACA12CA1
SCHEMBL14209528 0.79 CA12 (0.47) HTTKMT2ALMNAMEN1CA12
SCHEMBL13307497 0.79 CYP2C19 (0.53) POLBALOX15HTTKMT2ALMNA
SCHEMBL15835583 0.79 KMT2A (0.50) TPMTAKR1C3AKR1C2CA5ACREBBP
SCHEMBL31646698 0.79 POLB (0.39) TPMTPOLBALOX15HTTKMT2A

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
US-7498436-B2 Substituted hydroxyethylamines PHARMACIA & UPJOHN COMPANY LLC (US) 2009-03-03 US disclosed
US-20080096942-A1 Substituted Hydroxyethylamines ELAN PHARMACEUTICALS, INC. 2008-04-24 US disclosed
US-7312360-B2 Substituted hydroxyethylamines ELAN PHARMACEUTICALS, INC. (US) 2007-12-25 US disclosed
US-20070213407-A1 Compounds to treat Alzheimer's disease ELAN PHARMACEUTICALS AND PHARMACIA & UPJOHN COMPANY LLC 2007-09-13 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-20080096942-A1 Substituted Hydroxyethylamines BACE1, BACE2, MME TPMT 962/4885AKR1C3 1615/4885AKR1C2 1989/4885
US-20070213407-A1 Compounds to treat Alzheimer's disease PSEN2, PSEN1, CHAT TPMT 779/4885AKR1C3 986/4885AKR1C2 948/4885

“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.