SCHEMBL85616

SCHEMBL85616

[CH2-][NH+]1CCCN(S(C)(=O)=O)CC1

nearest known ligand 0.34

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.34
MEN1 O00255 1/20 0.34
ALDH1A1 P00352 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
LMNA P02545 2/20 0.32
TP53 P04637 1/20 0.32
GAA P10253 1/20 0.31
CA1 P00915 2/20 0.31
CA2 P00918 2/20 0.31
CYP2D6 P10635 2/20 0.31
TSHR P16473 2/20 0.31
POLB P06746 1/20 0.31
ATM Q13315 1/20 0.31
CYP2C19 P33261 1/20 0.31
FABP6 P51161 1/20 0.30
NEK2 P51955 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
SCHEMBL85083 0.91 ALDH1A1 (0.37) KMT2AMEN1ALDH1A1SMN1; SMN2LMNA
SCHEMBL12988565 0.75
SCHEMBL12989189 0.75
SCHEMBL171574 0.75
SCHEMBL3123076 0.75
SCHEMBL13331575 0.75 TP53 (0.46) KMT2AMEN1ALDH1A1SMN1; SMN2LMNA
SCHEMBL2101944 0.73 CA1 (0.55) KMT2AMEN1ALDH1A1LMNATP53
SCHEMBL1521784 0.73 CA1 (0.55) KMT2AMEN1ALDH1A1LMNATP53
SCHEMBL772025 0.73 CA1 (0.55) KMT2AMEN1ALDH1A1LMNATP53
SCHEMBL13565616 0.73 CA1 (0.55) KMT2AMEN1ALDH1A1LMNATP53

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 KMT2A 568/4885MEN1 4254/4885ALDH1A1 216/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 KMT2A 656/4885MEN1 4337/4885ALDH1A1 207/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 KMT2A 881/4885MEN1 4226/4885ALDH1A1 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.