SCHEMBL13062329

SCHEMBL13062329

O=C(NCc1ccccn1)[C@H](Cc1ccccc1)n1cc(-c2ccc(S)cc2)nn1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.51
SMN1; SMN2 Q16637 2/20 0.51
CYP1A2 P05177 1/20 0.51
CYP2D6 P10635 1/20 0.51
MAPT P10636 1/20 0.51
CA12 O43570 2/20 0.51
CA1 P00915 2/20 0.51
CA2 P00918 2/20 0.51
CA3 P07451 2/20 0.51
CA4 P22748 2/20 0.51
CA6 P23280 2/20 0.51
CA5A P35218 2/20 0.51
CA7 P43166 2/20 0.51
CA9 Q16790 2/20 0.51
CA13 Q8N1Q1 2/20 0.51
CA14 Q9ULX7 2/20 0.51
CA5B Q9Y2D0 2/20 0.51
ALDH1A1 P00352 1/20 0.44
POLB P06746 2/20 0.42
TPH1 P17752 1/20 0.42

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
SCHEMBL3743003 0.87 CA2 (0.67) TSHRSMN1; SMN2CYP1A2CYP2D6MAPT
SCHEMBL3742999 0.87 CA2 (0.67) TSHRSMN1; SMN2CYP1A2CYP2D6MAPT
SCHEMBL13062128 0.84 CA12 (0.49) MAPTCA12CA1CA2CA3
SCHEMBL13062408 0.82 CA2 (0.55) TSHRCA12CA1CA2CA3
SCHEMBL13062080 0.81 CA12 (0.50) CA12CA1CA2CA3CA4
SCHEMBL13078236 0.80 CA2 (0.49) MAPTCA12CA1CA2CA3
SCHEMBL13078002 0.79 CA12 (0.46) SMN1; SMN2MAPTCA12CA1CA2
SCHEMBL13078158 0.79 CA2 (0.47) SMN1; SMN2MAPTCA12CA1CA2
SCHEMBL13062074 0.78 ALDH1A1 (0.46) MAPTCA12CA1CA2CA3
SCHEMBL13078267 0.78 CA12 (0.47) CA12CA1CA2CA3CA4

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 TSHR 3805/4885SMN1; SMN2 4854/4885CYP1A2 3694/4885

“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.