SCHEMBL777499

SCHEMBL777499

O=C(N[C@H](CC1=CNC2CC=CC=C12)C(=O)O)c1ccc(Cl)c(-c2ccc(-c3ccccc3)cc2)c1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CA1 P00915 8/20 0.42
CA2 P00918 8/20 0.42
ITGB1 P05556 1/20 0.39
ITGA4 P13612 1/20 0.39
PDK1 Q15118 1/20 0.38
PDK2 Q15119 1/20 0.38
PDK3 Q15120 1/20 0.38
PDK4 Q16654 1/20 0.38
AKT1 P31749 1/20 0.37
CYP1A2 P05177 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
PIN1 Q13526 3/20 0.36
MAPK14 Q16539 1/20 0.36
GRN P28799 1/20 0.36
SORT1 Q99523 1/20 0.36
HTT P42858 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
SCHEMBL775213 0.73 GRN (0.59) CA1CA2ITGB1ITGA4PDK1
SCHEMBL14594658 0.70 GRN (0.61) CA1CA2CYP1A2CYP2C9CYP2C19
SCHEMBL773371 0.69 CA2 (0.39) CA1CA2ITGB1ITGA4PDK1
SCHEMBL775117 0.68 CA2 (0.64) CA1CA2CYP1A2CYP2C9CYP2C19
SCHEMBL3219146 0.67 GRN (0.62) CA1CA2MAPK14GRNSORT1
SCHEMBL775068 0.67 GRN (0.62) CA1CA2MAPK14GRNSORT1
SCHEMBL3215218 0.67 PDK1 (0.52) CA1CA2ITGB1ITGA4PDK1
SCHEMBL3200151 0.66 NPC1 (0.68) CYP2C9MEN1KMT2AMAPK14
SCHEMBL3222814 0.66 MAPK14 (0.58) AKT1MEN1KMT2AMAPK14
SCHEMBL3224598 0.66 ALDH1A1 (0.51) CYP1A2CYP2C9CYP2C19MEN1KMT2A

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 7 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
EP-1802606-B1 ARYLCARBOXAMIDES AND THEIR USE AS ANTI-TUMOR AGENTS COMPASS PHARMACEUTICALS LLC (US) 2011-03-16 EP 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 CA1 216/4885CA2 901/4885ITGB1 1963/4885
US-20110178087-A1 Compositions and Their Use as Anti-Tumor Agents TP53, VHL, RB1 CA1 216/4885CA2 901/4885ITGB1 1963/4885
US-20090018145-A1 Compositions and their use as anti-tumor agents TP53, VHL, RB1 CA1 153/4885CA2 768/4885ITGB1 2369/4885

“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.