SCHEMBL13062083

SCHEMBL13062083

CC(C)[C@@H](C(=O)NCCCO)n1cc(COc2ccc3nc(S)sc3c2)nn1

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.36
KCNH2 Q12809 1/20 0.36
NPC1 O15118 3/20 0.36
RAB9A P51151 3/20 0.36
KDM4E B2RXH2 1/20 0.36
GLA P06280 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
MAPT P10636 4/20 0.36
ALOX5 P09917 1/20 0.35
GAA P10253 1/20 0.35
PPARA Q07869 2/20 0.34
ABL1 P00519 1/20 0.34
ATAD2 Q6PL18 1/20 0.34
CSNK1D P48730 1/20 0.34

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
SCHEMBL3740985 0.87 CA2 (0.49) KDM4E
SCHEMBL3740988 0.87 CA2 (0.49) KDM4E
SCHEMBL13062319 0.85 PTGS2 (0.39) CYP3A4CSNK1D
SCHEMBL13078268 0.85 MAOB (0.40) CYP3A4KCNH2SMN1; SMN2MAPT
SCHEMBL13465337 0.79 FOLH1 (0.40) CYP3A4KCNH2PPARA
SCHEMBL13464209 0.77 ITGB3 (0.40) CYP3A4KCNH2
SCHEMBL13062320 0.75 CTSL (0.43)
SCHEMBL13078235 0.75 CTSL (0.43)
SCHEMBL3738139 0.74 CA2 (0.44) KDM4E
SCHEMBL3738134 0.74 CA2 (0.44) KDM4E

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-20100317842-A1 Development of Molecular Imaging Probes for Carbonic Anhydrase-IX Using Click Chemistry SIEMENS MEDICAL SOLUTIONS USA, INC. (US) 2010-12-16 US disclosed
US-7829063-B2 Development of molecular imaging probes for carbonic anhydrase-IX using click chemistry SIEMENS MEDICAL SOLUTIONS USA, INC. (US) 2010-11-09 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-20100317842-A1 Development of Molecular Imaging Probes for Carbonic Anhydrase-IX Using Click Chemistry CA9, CA4, CA13 CYP3A4 3277/4885KCNH2 2971/4885NPC1 2136/4885

“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.