SCHEMBL13062078

SCHEMBL13062078

O=C(NCC1CC1)[C@H](Cc1ccccc1)n1cc(COc2ccc3nc(S)sc3c2)nn1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 3/20 0.40
CYP3A4 P08684 1/20 0.38
YAP1 P46937 1/20 0.38
PTPN2 P17706 4/20 0.37
PTPN1 P18031 4/20 0.37
PTPN6 P29350 4/20 0.37
CDC25B P30305 4/20 0.37
PTPN11 Q06124 4/20 0.37
IL1RN P18510 3/20 0.37
ERAP2 Q6P179 3/20 0.37
LGALS3 P17931 1/20 0.36
CA12 O43570 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA7 P43166 1/20 0.35
CA9 Q16790 1/20 0.35
ERAP1 Q9NZ08 1/20 0.35
SCD O00767 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
SCHEMBL3729611 0.88 CA2 (0.52) IL1RNERAP2CA12CA1CA2
SCHEMBL3729609 0.88 CA2 (0.52) IL1RNERAP2CA12CA1CA2
SCHEMBL13062081 0.87 TDP1 (0.43) PTGS2CYP3A4PTPN2PTPN1PTPN6
SCHEMBL13062085 0.87 IL1RN (0.43) PTGS2CYP3A4PTPN2PTPN1PTPN6
SCHEMBL13062319 0.87 PTGS2 (0.39) PTGS2CYP3A4PTPN2PTPN1PTPN6
SCHEMBL13062411 0.86 IDE (0.40) PTGS2CYP3A4IL1RNERAP2ERAP1
SCHEMBL13062321 0.85 PTGS2 (0.41) PTGS2
SCHEMBL13062414 0.83 PTGS2 (0.38) PTGS2CYP3A4IL1RNERAP2ERAP1
SCHEMBL13062305 0.83 PTGS2 (0.38) PTGS2CYP3A4IL1RNERAP2LGALS3
SCHEMBL13078309 0.83 PTGS2 (0.44) PTGS2CYP3A4PTPN2PTPN1IL1RN

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 PTGS2 2181/4885CYP3A4 3277/4885YAP1 4574/4885

“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.