SCHEMBL13629818

SCHEMBL13629818

CCCC(=O)NCCC(C)(C)OCCOC(C)(C)CCNC(=O)CCC

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CASP2 P42575 1/20 0.47
HPGD P15428 1/20 0.38
ALDH1A1 P00352 2/20 0.38
TSHR P16473 1/20 0.38
HDAC3 O15379 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC2 Q92769 1/20 0.38
HDAC8 Q9BY41 1/20 0.38
HDAC6 Q9UBN7 1/20 0.38
NAAA Q02083 1/20 0.37
CTSD P07339 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
FAAH O00519 2/20 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
SCHEMBL21538798 0.92 CASP2 (0.43) CASP2HPGDALDH1A1TSHRHDAC3
SCHEMBL20362595 0.89 CASP2 (0.47) CASP2HPGDALDH1A1HDAC3HDAC1
SCHEMBL23772072 0.86 CASP2 (0.44) CASP2HPGDALDH1A1HDAC3HDAC1
SCHEMBL21538817 0.86 CASP2 (0.44) CASP2HPGDALDH1A1HDAC3HDAC1
SCHEMBL22923595 0.85 CASP2 (0.38) CASP2HPGDALDH1A1TSHRNAAA
SCHEMBL20920773 0.84 CASP2 (0.37) CASP2ALDH1A1TSHRSMN1; SMN2
SCHEMBL22349877 0.84 CASP2 (0.37) CASP2HPGDALDH1A1TSHRSMN1; SMN2
SCHEMBL23919438 0.82 MEN1 (0.45)
SCHEMBL24340774 0.82 CNR1 (0.40) CASP2HPGDALDH1A1TSHRSMN1; SMN2
SCHEMBL27383010 0.81 GAA (0.40) CASP2HPGDALDH1A1TSHRNAAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090275065-A1 METHODS AND COMPOUNDS FOR DETECTING BETA-LACTAMASE ACTIVITY NANYANG TECHNOLOGICAL UNIVERSITY 2009-11-05 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 (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-20090275065-A1 METHODS AND COMPOUNDS FOR DETECTING BETA-LACTAMASE ACTIVITY LPO, MPO, GUSB CASP2 2057/4885HPGD 3309/4885ALDH1A1 2032/4885

“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.