SCHEMBL2617296

SCHEMBL2617296

[C-]#[N+]c1cc(C(=O)NC(CO)Cc2ccc(OCc3ccccc3)c(C#N)c2)ccc1OC(C)C

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CENPE Q02224 2/20 0.43
ROCK2 O75116 2/20 0.40
ROCK1 Q13464 2/20 0.40
XDH P47989 2/20 0.40
TP53 P04637 1/20 0.39
MDM2 Q00987 1/20 0.39
S1PR1 P21453 2/20 0.39
BACE1 P56817 1/20 0.38
PIN1 Q13526 1/20 0.38
SMPD1 P17405 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC8 Q9BY41 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37

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
SCHEMBL10214932 1.00 CENPE (0.43) CENPEROCK2ROCK1XDHTP53
SCHEMBL13430336 0.88 ACE (0.43) CENPEXDHTP53MDM2S1PR1
SCHEMBL10214931 0.88 ACE (0.43) CENPEXDHTP53MDM2S1PR1
SCHEMBL2617297 0.88 ROCK2 (0.42) CENPEROCK2ROCK1TP53MDM2
SCHEMBL10214921 0.88 ROCK2 (0.42) CENPEROCK2ROCK1TP53MDM2
SCHEMBL2617291 0.85 LRRK2 (0.42) CENPEROCK2ROCK1TP53MDM2
SCHEMBL10214919 0.85 LRRK2 (0.42) CENPEROCK2ROCK1TP53MDM2
SCHEMBL2617298 0.80 ACE (0.43) XDHTP53MDM2S1PR1
SCHEMBL13457139 0.78 ALDH1A1 (0.49) CENPEXDHS1PR1
SCHEMBL2630638 0.78 ALDH1A1 (0.49) CENPEXDHS1PR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8163919-B2 Imidazopyridinyl benzamide mitotic kinesin inhibitors CYTOKINETICS, INCORPORATED (US) 2012-04-24 US disclosed
US-20100069453-A1 Certain Chemical Entities, Compositions, and Methods CYTOKINETICS, INC. 2010-03-18 US disclosed
US-20090306127-A1 Certain Chemical Entities, Compositions and Methods CYTOKINETICS, INC 2009-12-10 US disclosed
US-20090286841-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS CYTOKINETICS, INC. 2009-11-19 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 54/4885ROCK2 685/4885ROCK1 616/4885
US-20090306127-A1 Certain Chemical Entities, Compositions and Methods KIF5B, KIF2C, PLK1 CENPE 50/4885ROCK2 709/4885ROCK1 632/4885
US-20090286841-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS KIF5B, KIF2C, PLK1 CENPE 54/4885ROCK2 685/4885ROCK1 616/4885

“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.