SCHEMBL72825

SCHEMBL72825

CC(C)(CF)N1CCN(C(=O)OCc2ccccc2)CC1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.56
KMT2A Q03164 1/20 0.56
NPSR1 Q6W5P4 1/20 0.56
SMN1; SMN2 Q16637 4/20 0.54
NPC1 O15118 4/20 0.54
RAB9A P51151 4/20 0.54
CYP2C19 P33261 2/20 0.52
HTT P42858 1/20 0.50
PDK1 Q15118 1/20 0.49
PDK2 Q15119 1/20 0.49
PDK3 Q15120 1/20 0.49
PDK4 Q16654 1/20 0.49
L3MBTL1 Q9Y468 2/20 0.47
GAA P10253 1/20 0.45
TSHR P16473 1/20 0.45
HTR2C P28335 2/20 0.45
GRIN2B Q13224 2/20 0.45
HTR1A P08908 1/20 0.45
ADRA2A P08913 1/20 0.45
ADRA2B P18089 1/20 0.45

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
SCHEMBL4232892 0.88 MEN1 (0.57) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL8028197 0.86 MEN1 (0.61) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL4230197 0.85 MEN1 (0.59) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL27876092 0.83 MEN1 (0.61) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL3970912 0.83 MEN1 (0.76) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL4814264 0.83 MEN1 (0.76) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL7393652 0.83 MEN1 (0.76) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL379160 0.83 MEN1 (0.76) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL17946442 0.83 SMN1; SMN2 (0.60) MEN1KMT2ANPSR1SMN1; SMN2NPC1
Bicarbonate SCHEMBL4357688 0.81 MEN1 (0.73) MEN1KMT2ANPSR1SMN1; SMN2NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1961750-B1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO CO LTD (JP) 2013-09-18 EP disclosed
US-20130065882-A1 VLA-4 inhibitory drug MACHINAGA NOBUO (JP) 2013-03-14 US disclosed
US-20120157437-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-06-21 US disclosed
US-8129366-B2 VLA-4 inhibitory drug DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-03-06 US disclosed
US-20090233901-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2009-09-17 US disclosed
US-20090054440-A1 Quinoline derivatives as neurokinin receptor antagonists CARLING WILLIAM ROBERT 2009-02-26 US disclosed
EP-1961750-A1 VLA-4 INHIBITORY DRUG Daiichi Sankyo Company, Limited (JP) 2008-08-27 EP 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 (4 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-20120157437-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 MEN1 4254/4885KMT2A 568/4885NPSR1 1592/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 MEN1 4337/4885KMT2A 656/4885NPSR1 1517/4885
US-20090054440-A1 Quinoline derivatives as neurokinin receptor antagonists TACR2, TACR3, NPY2R MEN1 1001/4885KMT2A 672/4885NPSR1 13/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 MEN1 4226/4885KMT2A 881/4885NPSR1 2018/4885

“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.