SCHEMBL16599080

SCHEMBL16599080

CCOC(=O)C(C)CC(CN(C)C)C(C)=O

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.39
CYP2C19 P33261 1/20 0.39
GAA P10253 1/20 0.38
ALDH1A1 P00352 3/20 0.34
LMNA P02545 2/20 0.34
HSD17B10 Q99714 1/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
HTT P42858 1/20 0.34
RAB9A P51151 1/20 0.34
PAX8 Q06710 1/20 0.34
ATM Q13315 1/20 0.34
TP53 P04637 1/20 0.31
MAPT P10636 1/20 0.31
HPGD P15428 1/20 0.30

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
SCHEMBL16751263 0.82 CYP3A4 (0.42) CYP3A4CYP2C19GAAALDH1A1LMNA
SCHEMBL11668486 0.79 ALDH1A1 (0.40) CYP3A4CYP2C19GAAALDH1A1LMNA
SCHEMBL16751262 0.77 CYP3A4 (0.40) CYP3A4CYP2C19GAAALDH1A1LMNA
SCHEMBL16573686 0.77 CYP3A4 (0.47) CYP3A4CYP2C19GAAALDH1A1LMNA
SCHEMBL12907779 0.77 CYP3A4 (0.47) CYP3A4CYP2C19GAAALDH1A1LMNA
SCHEMBL17931492 0.76 TSHR (0.39) CYP3A4CYP2C19GAAALDH1A1LMNA
SCHEMBL234393 0.75 KISS1R (0.46) ALDH1A1HTTRAB9AATMMAPT
Iodide SCHEMBL16599304 0.75 TSHR (0.38) CYP3A4CYP2C19GAAALDH1A1LMNA
SCHEMBL18410487 0.74 CYP3A4 (0.56) CYP3A4CYP2C19GAAALDH1A1LMNA
SCHEMBL3910323 0.74 RAB9A (0.39) GAAALDH1A1LMNAHSD17B10SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160303110-A1 METHODS OF TREATING ABNORMAL MUSCULAR ACTIVITY AUSPEX PHARMACEUTICALS, INC. (US) 2016-10-20 US disclosed
US-20160303110-A1 METHODS OF TREATING ABNORMAL MUSCULAR ACTIVITY AUSPEX PHARMACEUTICALS, INC. (US) 2016-10-20 US disclosed
US-20160303110-A1 METHODS OF TREATING ABNORMAL MUSCULAR ACTIVITY AUSPEX PHARMACEUTICALS, INC. (US) 2016-10-20 US disclosed
EP-3071565-A1 METHODS OF TREATING ABNORMAL MUSCULAR ACTIVITY Auspex Pharmaceuticals, Inc. (US) 2016-09-28 EP disclosed
EP-3049087-A1 BENZOQUINOLONE INHIBITORS OF VMAT2 Auspex Pharmaceuticals, Inc. (US) 2016-08-03 EP disclosed
US-20160207917-A1 BENZOQUINOLONE INHIBITORS OF VMAT2 AUSPEX PHARMACEUTICALS, INC. 2016-07-21 US disclosed
US-20160207917-A1 BENZOQUINOLONE INHIBITORS OF VMAT2 AUSPEX PHARMACEUTICALS, INC. 2016-07-21 US disclosed
US-20160207917-A1 BENZOQUINOLONE INHIBITORS OF VMAT2 AUSPEX PHARMACEUTICALS, INC. 2016-07-21 US disclosed
WO-2015077520-A1 METHODS OF TREATING ABNORMAL MUSCULAR ACTIVITY AUSPEX PHARMACEUTICALS, INC. (US) 2015-05-28 WO disclosed
WO-2015077520-A1 METHODS OF TREATING ABNORMAL MUSCULAR ACTIVITY AUSPEX PHARMACEUTICALS, INC. (US) 2015-05-28 WO disclosed
WO-2015077521-A1 BENZOQUINOLINE INHIBITORS OF VESICULAR MONOAMINE TRANSPORTER 2 AUSPEX PHARMACEUTICALS, INC. (US) 2015-05-28 WO disclosed
WO-2015077521-A1 BENZOQUINOLINE INHIBITORS OF VESICULAR MONOAMINE TRANSPORTER 2 AUSPEX PHARMACEUTICALS, INC. (US) 2015-05-28 WO disclosed
WO-2015048370-A1 BENZOQUINOLONE INHIBITORS OF VMAT2 AUSPEX PHARMACEUTICALS, INC. (US) 2015-04-02 WO disclosed
WO-2015048370-A1 BENZOQUINOLONE INHIBITORS OF VMAT2 AUSPEX PHARMACEUTICALS, INC. (US) 2015-04-02 WO 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 (2 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-20160303110-A1 METHODS OF TREATING ABNORMAL MUSCULAR ACTIVITY PYGM, TNNC1, MUSK CYP3A4 3999/4885CYP2C19 3284/4885GAA 40/4885
US-20160207917-A1 BENZOQUINOLONE INHIBITORS OF VMAT2 SULT2A1, CPT1A, SLC18A2 CYP3A4 454/4885CYP2C19 252/4885GAA 758/4885

“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.