SCHEMBL2288196

SCHEMBL2288196

CC(=O)NCCCS(=O)(=O)Cl

nearest known ligand 0.56

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.56
MAPK1 P28482 1/20 0.56
HIF1A Q16665 1/20 0.56
PAOX Q6QHF9 3/20 0.47
ADRA1A P35348 1/20 0.45
TSHR P16473 1/20 0.41
ALDH1A1 P00352 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.38
EPHX2 P34913 1/20 0.34
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
F13A1 P00488 1/20 0.33
GLA P06280 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
NAMPT P43490 1/20 0.33
CNR1 P21554 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
SCHEMBL12267542 0.86 KDM4E (0.48) KDM4EMAPK1HIF1APAOXADRA1A
SCHEMBL18237391 0.83 KDM4E (0.56) KDM4EMAPK1HIF1APAOXADRA1A
SCHEMBL8067563 0.80 KDM4E (0.58) KDM4EMAPK1HIF1APAOXADRA1A
SCHEMBL21596156 0.80 ALDH1A1 (0.34) KDM4EMAPK1HIF1AALDH1A1EPHX2
Acamprosate SCHEMBL41983 0.80 KDM4E (0.65) KDM4EMAPK1HIF1APAOXADRA1A
Acamprosate SCHEMBL347087 0.78 KDM4E (0.62) KDM4EMAPK1HIF1APAOXADRA1A
Acamprosate SCHEMBL7639758 0.78 KDM4E (0.62) KDM4EMAPK1HIF1APAOXADRA1A
Acamprosate SCHEMBL6570666 0.78 KDM4E (0.62) KDM4EMAPK1HIF1APAOXADRA1A
Acamprosate SCHEMBL17599929 0.78 KDM4E (0.62) KDM4EMAPK1HIF1APAOXADRA1A
SCHEMBL11110356 0.78 KDM4E (0.56) KDM4EMAPK1HIF1APAOXADRA1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8168617-B2 Complex pantoic acid ester neopentyl sulfonyl ester cyclization release prodrugs of acamprosate, compositions thereof, and methods of use XENOPORT, INC. (US) 2012-05-01 US disclosed
US-7994218-B2 Simple pantoic acid ester neopentyl sulfonyl ester cyclization release prodrugs of acamprosate, compositions thereof, and methods of use XENOPORT, INC. (US) 2011-08-09 US disclosed
EP-2217564-A1 COMPLEX PANTOIC ACID ESTER NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XenoPort, Inc. (US) 2010-08-18 EP disclosed
WO-2009052191-A1 INTERNALLY MASKED NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. (US) 2009-04-23 WO disclosed
WO-2009052191-A1 INTERNALLY MASKED NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. (US) 2009-04-23 WO disclosed
US-20090099253-A1 Internally Masked Neopentyl Sulfonyl Ester Cyclization Release Prodrugs of Acamprosate, Compositions Thereof, and Methods of Use XENOPORT, INC. (US) 2009-04-16 US disclosed
US-20090099253-A1 Internally Masked Neopentyl Sulfonyl Ester Cyclization Release Prodrugs of Acamprosate, Compositions Thereof, and Methods of Use XENOPORT, INC. (US) 2009-04-16 US disclosed
US-20090099253-A1 Internally Masked Neopentyl Sulfonyl Ester Cyclization Release Prodrugs of Acamprosate, Compositions Thereof, and Methods of Use XENOPORT, INC. (US) 2009-04-16 US disclosed
US-20090082464-A1 EXTERNALLY MASKED NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. 2009-03-26 US disclosed
US-20090082464-A1 EXTERNALLY MASKED NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. 2009-03-26 US disclosed
US-20090082464-A1 EXTERNALLY MASKED NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. 2009-03-26 US disclosed
US-20090082440-A1 SIMPLE PANTOIC ACID ESTER NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. 2009-03-26 US disclosed
US-20090076147-A1 COMPLEX PANTOIC ACID ESTER NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. 2009-03-19 US disclosed
WO-2009033079-A1 EXTERNALLY MASKED NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. (US) 2009-03-12 WO disclosed
WO-2009033054-A1 COMPLEX PANTOIC ACID ESTER NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. (US) 2009-03-12 WO disclosed
WO-2009033061-A1 MASKED CARBOXYLATE NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. (US) 2009-03-12 WO disclosed
WO-2009033069-A1 SIMPLE PANTOIC ACID ESTER NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. (US) 2009-03-12 WO disclosed
WO-2009033079-A1 EXTERNALLY MASKED NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. (US) 2009-03-12 WO disclosed
US-20090069419-A1 MASKED CARBOXYLATE NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE XENOPORT, INC. 2009-03-12 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 (5 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-20090069419-A1 MASKED CARBOXYLATE NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE ADSL, AASDHPPT, ACMSD KDM4E 1584/4885MAPK1 4884/4885HIF1A 967/4885
US-20090076147-A1 COMPLEX PANTOIC ACID ESTER NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE ADSL, SLC19A1, SLC25A21 KDM4E 2925/4885MAPK1 4819/4885HIF1A 1810/4885
US-20090082464-A1 EXTERNALLY MASKED NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE AASDHPPT, ADSL, NAPEPLD KDM4E 1314/4885MAPK1 4881/4885HIF1A 612/4885
US-20090082440-A1 SIMPLE PANTOIC ACID ESTER NEOPENTYL SULFONYL ESTER CYCLIZATION RELEASE PRODRUGS OF ACAMPROSATE, COMPOSITIONS THEREOF, AND METHODS OF USE ADSL, SLC19A1, SLC25A21 KDM4E 2824/4885MAPK1 4790/4885HIF1A 1441/4885
US-20090099253-A1 Internally Masked Neopentyl Sulfonyl Ester Cyclization Release Prodrugs of Acamprosate, Compositions Thereof, and Methods of Use SI, AASDHPPT, PSAP KDM4E 2172/4885MAPK1 4881/4885HIF1A 1286/4885

“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.