SCHEMBL404493

SCHEMBL404493

O=C(C[C@H](O)CNC(=O)c1ccc(C#CC#Cc2ccc(CNCC(O)CO)cc2)cc1)NO

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
BCHE P06276 2/20 0.38
ACACB O00763 2/20 0.38
CA12 O43570 1/20 0.37
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA9 Q16790 1/20 0.37
ALDH1A1 P00352 2/20 0.37
HDAC6 Q9UBN7 2/20 0.36
HDAC8 Q9BY41 1/20 0.36
KDM4E B2RXH2 1/20 0.36
HPGD P15428 1/20 0.36
HDAC1 Q13547 2/20 0.36
S1PR2 O95136 1/20 0.35
S1PR4 O95977 1/20 0.35
S1PR1 P21453 1/20 0.35
S1PR3 Q99500 1/20 0.35
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
KDM1A O60341 1/20 0.35

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
SCHEMBL404492 0.78
SCHEMBL5184545 0.77 GRM5 (0.47)
SCHEMBL400970 0.73 ACACB (0.42) ACACB
SCHEMBL12361752 0.73 ACACB (0.42) ACACB
SCHEMBL13245576 0.71 ACACB (0.40) ACACB
SCHEMBL14459751 0.70 PLK1 (0.54) ALDH1A1KDM4EHPGD
SCHEMBL404294 0.69 ALDH1A1 (0.38) ACACBALDH1A1KMT2A
SCHEMBL6430117 0.69 NPC1 (0.43) ALDH1A1
SCHEMBL5184336 0.68 RAB9A (0.51) CA12CA1CA9ALDH1A1HDAC6
SCHEMBL5181306 0.68 FFAR1 (0.47) ALDH1A1HDAC6HDAC8HPGDHDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8101640-B2 Antibacterial agents NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2012-01-24 US disclosed
US-20110172174-A1 Antibacterial agents NOVARTIS VACCINES AND DIAGNOSTICS INC. 2011-07-14 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-20110172174-A1 Antibacterial agents MRPL21, SI, PGLS BCHE 1422/4885ACACB 3199/4885CA12 4139/4885

“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.