SCHEMBL10141845

SCHEMBL10141845

CCOC(=O)c1cc(C)c[n+](C)c1CCl

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.42
CA1 P00915 5/20 0.40
CA2 P00918 5/20 0.40
CA12 O43570 4/20 0.40
CA9 Q16790 4/20 0.40
CA7 P43166 3/20 0.40
CA14 Q9ULX7 3/20 0.40
GAA P10253 3/20 0.39
NPC1 O15118 2/20 0.39
POLB P06746 1/20 0.39
MAPK1 P28482 2/20 0.39
ALDH1A1 P00352 4/20 0.39
LMNA P02545 3/20 0.39
L3MBTL1 Q9Y468 2/20 0.39
MAPT P10636 2/20 0.39
CYP4F2 P78329 1/20 0.38
CYP4A11 Q02928 1/20 0.38
BAZ2B Q9UIF8 1/20 0.38
BAZ2A Q9UIF9 1/20 0.38
KDM4E B2RXH2 4/20 0.38

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
SCHEMBL11918298 0.84 TSHR (0.41) TSHRCA1CA2CA12CA9
SCHEMBL18948389 0.82 TSHR (0.40) TSHRCA1CA2CA12CA9
SCHEMBL10141811 0.75 TSHR (0.41) TSHRCA1CA2CA12CA9
SCHEMBL8659593 0.70 TSHR (0.46) TSHRCA1CA2CA12CA9
SCHEMBL346578 0.68 TSHR (0.67) TSHRCA1CA2CA12CA9
SCHEMBL8547996 0.68 TSHR (0.43) TSHRCA1CA2CA12CA9
SCHEMBL612617 0.68 DPP4 (0.46) TSHRGAANPC1ALDH1A1LMNA
SCHEMBL301748 0.66 TSHR (0.64) TSHRCA1CA2CA12CA9
SCHEMBL21730572 0.66 TSHR (0.48) TSHRCA1CA2CA12CA9
SCHEMBL2406530 0.66 CYP4F2 (0.67) TSHRCA1CA2CA12CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8466288-B2 Isoindolinone inhibitors of phosphatidylinositol 3-kinase VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-18 US disclosed
US-20120202784-A1 ISOINDOLINONE INHIBITORS OF PHOSPHATIDYLINOSITOL 3-KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-08-09 US disclosed
US-20120040950-A1 ISOINDOLINONE INHIBITORS OF PHOSPHATIDYLINOSITOL 3-KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-16 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 (2 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-20120040950-A1 ISOINDOLINONE INHIBITORS OF PHOSPHATIDYLINOSITOL 3-KINASE PIK3CD, PIK3CA, PIK3R5 TSHR 4086/4885CA1 4654/4885CA2 3781/4885
US-20120202784-A1 ISOINDOLINONE INHIBITORS OF PHOSPHATIDYLINOSITOL 3-KINASE PIK3CD, PIK3CA, PIK3R5 TSHR 4086/4885CA1 4654/4885CA2 3781/4885

“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.