SCHEMBL85425

SCHEMBL85425

CCOC(=O)[C@H]1CC[C@H](OC[C@@H]2C[C@H](N3CC(F)(F)C3)CN2C(=O)OC(C)(C)C)CC1

nearest known ligand 0.35

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 4/20 0.35
KMT2A Q03164 4/20 0.35
ALDH1A1 P00352 1/20 0.35
TSHR P16473 1/20 0.35
MAPT P10636 2/20 0.34
SRC P12931 8/20 0.33
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31
CHRM2 P08172 1/20 0.31
CHRM1 P11229 1/20 0.31
CHRM3 P20309 1/20 0.31
CCR2 P41597 2/20 0.30
KCNH2 Q12809 1/20 0.30
HCRTR2 O43614 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
SCHEMBL91944 0.87 MEN1 (0.37) MEN1KMT2AALDH1A1TSHRMAPT
SCHEMBL10273159 0.84 MEN1 (0.40) MEN1KMT2AALDH1A1TSHRMAPT
SCHEMBL91845 0.84 MEN1 (0.40) MEN1KMT2AALDH1A1TSHRMAPT
SCHEMBL71348 0.83 HTT (0.37) MEN1KMT2AALDH1A1TSHRMAPT
SCHEMBL71349 0.83 HTT (0.37) MEN1KMT2AALDH1A1TSHRMAPT
SCHEMBL14254485 0.81 MEN1 (0.39) MEN1KMT2AALDH1A1TSHRMAPT
SCHEMBL13437496 0.81 MEN1 (0.39) MEN1KMT2AALDH1A1TSHRMAPT
SCHEMBL14500330 0.80 NR1H2 (0.40) MEN1KMT2AALDH1A1TSHRMAPT
SCHEMBL14772077 0.78 MEN1 (0.36) MEN1KMT2AALDH1A1TSHRMAPT
SCHEMBL14592454 0.77 MEN1 (0.36) MEN1KMT2AALDH1A1TSHRMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130065882-A1 VLA-4 inhibitory drug MACHINAGA NOBUO (JP) 2013-03-14 US 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-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-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-20090233901-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2009-09-17 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-20120157437-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 MEN1 4254/4885KMT2A 568/4885ALDH1A1 216/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 MEN1 4337/4885KMT2A 656/4885ALDH1A1 207/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 MEN1 4226/4885KMT2A 881/4885ALDH1A1 525/4885

“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.