SCHEMBL3228780

SCHEMBL3228780

CCCOc1ccc(C(=O)N[C@@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn(CC)c(C(C)(C)O)n3)cc2)cc1Cl

nearest known ligand 0.56

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CENPE Q02224 2/20 0.56
GCGR P47871 2/20 0.36
GIPR P48546 2/20 0.36
KIFC1 Q9BW19 2/20 0.36
PPARG P37231 7/20 0.34
NLRP3 Q96P20 1/20 0.33
THRA P10827 1/20 0.33
THRB P10828 1/20 0.33
PDK1 Q15118 1/20 0.32
PDK2 Q15119 1/20 0.32
PDK3 Q15120 1/20 0.32
PDK4 Q16654 1/20 0.32
NPC1 O15118 1/20 0.32
ALDH1A1 P00352 1/20 0.32
MAPT P10636 1/20 0.32
TAS1R3 Q7RTX0 1/20 0.31
TAS1R1 Q7RTX1 1/20 0.31

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
SCHEMBL3221912 0.93 CENPE (0.56) CENPEGCGRGIPRKIFC1PPARG
SCHEMBL3228777 0.91 CENPE (0.67) CENPEKIFC1PDK1PDK2PDK3
SCHEMBL3233280 0.90 CENPE (0.59) CENPEKIFC1PDK1PDK2PDK3
SCHEMBL3223153 0.89 CENPE (0.44) CENPEGCGRGIPRPPARGNLRP3
SCHEMBL3233700 0.87 CENPE (0.43) CENPENPC1
SCHEMBL3216796 0.87 CENPE (0.40) CENPEGCGRGIPRKIFC1PPARG
SCHEMBL2102564 0.83 CENPE (0.68) CENPEKIFC1PDK1PDK2PDK3
SCHEMBL3220750 0.82 CENPE (0.60) CENPEKIFC1PDK1PDK2PDK3
SCHEMBL3220765 0.82 CENPE (0.60) CENPEKIFC1PDK1PDK2PDK3
SCHEMBL3230216 0.81 CENPE (0.49) CENPEKIFC1PDK1PDK2PDK3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100069453-A1 Certain Chemical Entities, Compositions, and Methods CYTOKINETICS, INC. 2010-03-18 US claimed
US-20060247289-A1 Certain chemical entities, compositions, and methods CYTOKINETICS, INCORPORATED 2006-11-02 US claimed
US-20100069453-A1 Certain Chemical Entities, Compositions, and Methods CYTOKINETICS, INC. 2010-03-18 US disclosed
US-7582668-B2 Imidazoyl-benzamide anti-cancer agents CYTOKINETICS, INCORPORATED (US) 2009-09-01 US disclosed
US-20070149516-A1 Certain chemical entities, compositions, and methods CYTOKINETICS, INCORPORATED 2007-06-28 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-20100069453-A1 Certain Chemical Entities, Compositions, and Methods KIF5B, KIF2C, PLK1 CENPE 54/4885GCGR 4790/4885GIPR 4660/4885
US-20060247289-A1 Certain chemical entities, compositions, and methods KIF5B, KIF2C, PLK1 CENPE 54/4885GCGR 4790/4885GIPR 4660/4885
US-20070149516-A1 Certain chemical entities, compositions, and methods KIF5B, KIF2C, PLK1 CENPE 54/4885GCGR 4790/4885GIPR 4660/4885

“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.