SCHEMBL775888

SCHEMBL775888

O=C(N[C@@H](CCC1C=CC=CC1)C(=O)O)c1ccc(Cl)c(C#Cc2ccccc2)c1

nearest known ligand 0.43

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PIN1 Q13526 4/20 0.43
CA1 P00915 7/20 0.39
CA2 P00918 7/20 0.39
GRN P28799 1/20 0.38
SORT1 Q99523 1/20 0.38
PDK1 Q15118 1/20 0.36
PDK2 Q15119 1/20 0.36
PDK3 Q15120 1/20 0.36
PDK4 Q16654 1/20 0.36

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
SCHEMBL3215269 0.81 PDK1 (0.52) PIN1CA1CA2GRNSORT1
SCHEMBL3217924 0.81 PIN1 (0.50) PIN1CA1CA2GRNSORT1
SCHEMBL775406 0.78 GRN (0.56) PIN1CA1CA2GRNSORT1
SCHEMBL3197482 0.78 GRN (0.56) PIN1CA1CA2GRNSORT1
SCHEMBL3217168 0.76 PDK1 (0.50) PIN1CA1CA2GRNSORT1
SCHEMBL774766 0.74 CA1 (0.40) PIN1CA1CA2GRNSORT1
SCHEMBL3215042 0.73 PDK1 (0.49) PIN1CA1CA2GRNSORT1
SCHEMBL3208864 0.68 GRM5 (0.53)
SCHEMBL5791606 0.66 GRN (0.53) GRNSORT1
SCHEMBL1921254 0.66 TSHR (0.52)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120071513-A1 Compositions and Their Use as Anti-Tumor Agents COMPASS PHARMACEUTICALS LLC (US) 2012-03-22 US claimed
US-20110178087-A1 Compositions and Their Use as Anti-Tumor Agents Compass Pharmaceuticals LLC. (US) 2011-07-21 US claimed
US-20090018145-A1 Compositions and their use as anti-tumor agents COMPASS PHARMACEUTICALS LLC (US) 2009-01-15 US claimed
US-20120071513-A1 Compositions and Their Use as Anti-Tumor Agents COMPASS PHARMACEUTICALS LLC (US) 2012-03-22 US disclosed
US-20110178087-A1 Compositions and Their Use as Anti-Tumor Agents Compass Pharmaceuticals LLC. (US) 2011-07-21 US disclosed
US-20090018145-A1 Compositions and their use as anti-tumor agents COMPASS PHARMACEUTICALS LLC (US) 2009-01-15 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 (3 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-20120071513-A1 Compositions and Their Use as Anti-Tumor Agents TP53, VHL, RB1 PIN1 4406/4885CA1 216/4885CA2 901/4885
US-20110178087-A1 Compositions and Their Use as Anti-Tumor Agents TP53, VHL, RB1 PIN1 4406/4885CA1 216/4885CA2 901/4885
US-20090018145-A1 Compositions and their use as anti-tumor agents TP53, VHL, RB1 PIN1 4562/4885CA1 153/4885CA2 768/4885

“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.