SCHEMBL91845

SCHEMBL91845

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

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 5/20 0.40
KMT2A Q03164 5/20 0.40
ALDH1A1 P00352 2/20 0.40
TSHR P16473 2/20 0.40
CYP3A4 P08684 2/20 0.38
CYP2C19 P33261 2/20 0.38
CYP1A2 P05177 1/20 0.38
POLB P06746 1/20 0.38
MAPT P10636 3/20 0.36
CHRM2 P08172 1/20 0.36
CHRM1 P11229 1/20 0.36
CHRM3 P20309 1/20 0.36
PKM P14618 2/20 0.33
NPSR1 Q6W5P4 1/20 0.33
CYP2D6 P10635 1/20 0.33
CYP2C9 P11712 1/20 0.33
HCRTR2 O43614 1/20 0.33
ITGB1 P05556 1/20 0.33
ITGA4 P13612 1/20 0.33
GPR119 Q8TDV5 2/20 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
SCHEMBL10273159 1.00 MEN1 (0.40) MEN1KMT2AALDH1A1TSHRCYP3A4
SCHEMBL14592490 0.90 CYP3A4 (0.39) MEN1KMT2AALDH1A1TSHRCYP3A4
SCHEMBL14592470 0.90 CYP3A4 (0.39) MEN1KMT2AALDH1A1TSHRCYP3A4
SCHEMBL13437496 0.88 MEN1 (0.39) MEN1KMT2AALDH1A1TSHRCYP3A4
SCHEMBL14254485 0.88 MEN1 (0.39) MEN1KMT2AALDH1A1TSHRCYP3A4
SCHEMBL14500330 0.87 NR1H2 (0.40) MEN1KMT2AALDH1A1TSHRCYP3A4
SCHEMBL91944 0.84 MEN1 (0.37) MEN1KMT2AALDH1A1TSHRCYP3A4
SCHEMBL85425 0.84 MEN1 (0.35) MEN1KMT2AALDH1A1TSHRCYP3A4
SCHEMBL14113762 0.83 CHRM2 (0.40) MEN1KMT2AALDH1A1CYP3A4CYP2C19
SCHEMBL14592454 0.83 MEN1 (0.36) MEN1KMT2AALDH1A1TSHRCYP3A4

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 4 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-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

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.