SCHEMBL977047

SCHEMBL977047

CC(C)CCCC(=O)OCNC(=O)O[C@H](C)OC(=O)c1ccccc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LMNA P02545 4/20 0.38
SMN1; SMN2 Q16637 3/20 0.38
HTT P42858 2/20 0.38
NPC1 O15118 2/20 0.38
RAB9A P51151 2/20 0.38
ALDH1A1 P00352 2/20 0.38
HPGD P15428 2/20 0.38
ADRB2 P07550 1/20 0.37
ADRB1 P08588 1/20 0.37
ADRB3 P13945 1/20 0.37
CYP2D6 P10635 2/20 0.37
CYP1A2 P05177 1/20 0.37
SCN1A P35498 1/20 0.37
SCN2A Q99250 1/20 0.37
SCN3A Q9NY46 1/20 0.37
PKM P14618 1/20 0.36
TSHR P16473 2/20 0.36
TP53 P04637 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
PDCD1 Q15116 1/20 0.36

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
SCHEMBL4300391 1.00 LMNA (0.38) LMNASMN1; SMN2HTTNPC1RAB9A
SCHEMBL978332 0.79 PTPN1 (0.32)
SCHEMBL3401588 0.79 PTPN1 (0.32)
Water SCHEMBL979696 0.78 PTPN1 (0.31)
Water SCHEMBL4434601 0.78 PTPN1 (0.31)
SCHEMBL978920 0.77 TSHR (0.42) LMNASMN1; SMN2HTTNPC1RAB9A
SCHEMBL978770 0.77 TSHR (0.42) LMNASMN1; SMN2HTTNPC1RAB9A
SCHEMBL27660472 0.75 TDP1 (0.43) LMNASMN1; SMN2HTTALDH1A1HPGD
SCHEMBL18848251 0.74 TSHR (0.47) LMNASMN1; SMN2HTTNPC1RAB9A
SCHEMBL18848364 0.74 TSHR (0.47) LMNASMN1; SMN2HTTNPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090192222-A1 MESOPHASIC FORMS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUGS AND METHODS OF USE XENOPORT, INC. (US) 2009-07-30 US claimed
EP-2250148-B1 CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACIDS AND METHODS OF USE XENOPORT INC (US) 2016-08-17 EP disclosed
US-8258179-B2 Crystalline form of a (3S)-aminomethyl-5-methyl-hexanoic acid prodrug and methods of use XENOPORT, INC. (US) 2012-09-04 US disclosed
US-20110224295-A1 CRYSTALLINE FORM OF A (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUG AND METHODS OF USE XENOPORT, INC. (US) 2011-09-15 US disclosed
US-7872046-B2 Crystalline form of a (3S)-aminomethyl-5-methyl-hexanoic acid prodrug and methods of use XENOPORT, INC. (US) 2011-01-18 US disclosed
US-7868043-B2 Mesophasic forms of (3S)-aminomethyl-5-methyl-hexanoic acid prodrugs and methods of use XENOPORT, INC. (US) 2011-01-11 US disclosed
EP-2250148-A2 CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACIDS AND METHODS OF USE XenoPort, Inc. (US) 2010-11-17 EP disclosed
US-20090215809-A1 CRYSTALLINE FORM OF A (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUG AND METHODS OF USE XENOPORT, INC. (US) 2009-08-27 US disclosed
WO-2009094577-A2 MESOPHASIC FORMS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUGS AND METHODS OF USE XENOPORT, INC. (US) 2009-07-30 WO disclosed
WO-2009094563-A2 CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-B-METHYL-HEXANOIC ACIDS AND METHODS OF USE XENOPORT, INC. (US) 2009-07-30 WO disclosed
US-20090192222-A1 MESOPHASIC FORMS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUGS AND METHODS OF USE XENOPORT, INC. (US) 2009-07-30 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-20110224295-A1 CRYSTALLINE FORM OF A (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUG AND METHODS OF USE HEXA, ADSL, CYP2S1 LMNA 1002/4885SMN1; SMN2 2810/4885HTT 2058/4885
US-20090215809-A1 CRYSTALLINE FORM OF A (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUG AND METHODS OF USE HEXA, ADSL, CYP2S1 LMNA 1002/4885SMN1; SMN2 2810/4885HTT 2058/4885
US-20090192222-A1 MESOPHASIC FORMS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUGS AND METHODS OF USE SI, ACMSD, HMBS LMNA 401/4885SMN1; SMN2 1225/4885HTT 2628/4885

“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.