SCHEMBL209768

SCHEMBL209768

CC(=O)NCCCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1ccccc1Cl

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSK P43235 1/20 0.38
NPC1 O15118 2/20 0.36
ALDH1A1 P00352 2/20 0.35
BCHE P06276 4/20 0.34
ACHE P22303 3/20 0.34
KDM4E B2RXH2 1/20 0.34
LMNA P02545 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
NOTUM Q6P988 1/20 0.33
MAPK1 P28482 1/20 0.33
CASR P41180 1/20 0.33
QPCT Q16769 1/20 0.33
RAB9A P51151 1/20 0.33
TGM2 P21980 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
SCHEMBL2721780 0.91 CTSK (0.39) CTSKNPC1ALDH1A1KDM4ELMNA
SCHEMBL211840 0.91 CTSK (0.39) CTSKNPC1ALDH1A1KDM4ELMNA
SCHEMBL211353 0.91 CTSK (0.39) CTSKNPC1ALDH1A1KDM4ELMNA
SCHEMBL209676 0.91 CTSK (0.39) CTSKNPC1ALDH1A1KDM4ELMNA
SCHEMBL2721705 0.91 CTSK (0.40) CTSKNPC1ALDH1A1KDM4ELMNA
SCHEMBL4353514 0.90 CTSK (0.39) CTSKNPC1ALDH1A1KDM4ELMNA
SCHEMBL2723918 0.90 CTSK (0.39) CTSKNPC1ALDH1A1KDM4ELMNA
SCHEMBL212342 0.89 CTSK (0.39) CTSKNPC1ALDH1A1KDM4ELMNA
SCHEMBL210618 0.89 CTSK (0.40) CTSKNPC1ALDH1A1KDM4ELMNA
SCHEMBL2723081 0.89 NPC1 (0.39) CTSKNPC1ALDH1A1KDM4ELMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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
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 CTSK 1455/4885NPC1 4684/4885ALDH1A1 1710/4885
US-20120135964-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS MYLK, MYH2, MYH10 CTSK 1455/4885NPC1 4684/4885ALDH1A1 1710/4885
US-20130053348-A1 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS MYLK, MYH2, MYH10 CTSK 1455/4885NPC1 4684/4885ALDH1A1 1710/4885

“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.