SCHEMBL213331

SCHEMBL213331

C[N+](C)(C)CCOCCN(CCOC(=O)Nc1cc2ccccc2cn1)C(=O)NCc1ccccc1Cl

nearest known ligand 0.37

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
BCHE P06276 1/20 0.37
ACHE P22303 1/20 0.37
ROCK2 O75116 1/20 0.35
ROCK1 Q13464 1/20 0.35
ALDH1A1 P00352 1/20 0.35
NOTUM Q6P988 1/20 0.35
HCRTR2 O43614 3/20 0.34
MAPK1 P28482 1/20 0.34
NPC1 O15118 3/20 0.34
RAB9A P51151 2/20 0.34
MAPK8 P45983 2/20 0.33
ANO1 Q5XXA6 1/20 0.33
MAPT P10636 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
LMNA P02545 1/20 0.33

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
SCHEMBL209462 0.91 ROCK2 (0.41) BCHEROCK2ROCK1ALDH1A1NOTUM
SCHEMBL212984 0.90 NPC1 (0.38) BCHEROCK2ROCK1ALDH1A1NOTUM
SCHEMBL210563 0.89 ALDH1A1 (0.36) BCHEACHEROCK2ROCK1ALDH1A1
SCHEMBL212188 0.89 NPC1 (0.36) BCHEROCK2ROCK1ALDH1A1NOTUM
SCHEMBL13616291 0.86 NPC1 (0.33) BCHEROCK2ROCK1ALDH1A1NOTUM
SCHEMBL2721468 0.84 SMN1; SMN2 (0.40) ROCK2ROCK1ALDH1A1NOTUMMAPK1
SCHEMBL2721700 0.82 ALDH1A1 (0.36) BCHEROCK2ROCK1ALDH1A1NOTUM
SCHEMBL2881217 0.80 HTT (0.33) ROCK2ROCK1NOTUMMAPK1SMN1; SMN2
SCHEMBL2722256 0.77 CYP1A2 (0.40) BCHEROCK2ROCK1NOTUMMAPK1
SCHEMBL2723698 0.75 NPC1 (0.41) ALDH1A1NOTUMMAPK1NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8759374-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2014-06-24 US claimed
US-20120135964-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS QIAN XIANGPING (US) 2012-05-31 US claimed
US-8088793-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2012-01-03 US claimed
US-8895582-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2014-11-25 US disclosed
US-8895582-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2014-11-25 US disclosed
US-8759374-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2014-06-24 US disclosed
US-8759374-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2014-06-24 US disclosed
US-20130053348-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS QIAN XIANGPING (US) 2013-02-28 US disclosed
US-20130053348-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS QIAN XIANGPING (US) 2013-02-28 US disclosed
US-20120135964-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS QIAN XIANGPING (US) 2012-05-31 US disclosed
US-20120135964-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS QIAN XIANGPING (US) 2012-05-31 US disclosed
US-8088793-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2012-01-03 US disclosed
US-8088793-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2012-01-03 US disclosed
US-20090275537-A1 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. 2009-11-05 US disclosed
US-20090275537-A1 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. 2009-11-05 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-20090275537-A1 Certain chemical entities, compositions, and methods MYLK, MYH2, MYH10 BCHE 994/4885ACHE 98/4885ROCK2 77/4885
US-20120135964-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS MYLK, MYH2, MYH10 BCHE 994/4885ACHE 98/4885ROCK2 77/4885
US-20130053348-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS MYLK, MYH2, MYH10 BCHE 994/4885ACHE 98/4885ROCK2 77/4885

“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.