SCHEMBL71689

SCHEMBL71689

COC1(C)CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)N2CCCC2)C1

nearest known ligand 0.61

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 14/20 0.61
ITGA4 P13612 14/20 0.61
KDM1A O60341 1/20 0.35
ACKR3 P25106 1/20 0.34
BCHE P06276 1/20 0.34
ACHE P22303 1/20 0.34
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
ALDH1A1 P00352 1/20 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
SCHEMBL71688 1.00 ITGB1 (0.61) ITGB1ITGA4KDM1AACKR3BCHE
SCHEMBL71314 0.95 ITGB1 (0.64) ITGB1ITGA4KDM1AACKR3BCHE
SCHEMBL71313 0.95 ITGB1 (0.64) ITGB1ITGA4KDM1AACKR3BCHE
SCHEMBL73560 0.93 ITGB1 (0.53) ITGB1ITGA4KDM1AKMT2A
SCHEMBL73559 0.93 ITGB1 (0.53) ITGB1ITGA4KDM1AKMT2A
SCHEMBL4950918 0.91 ITGB1 (0.62) ITGB1ITGA4KDM1AACKR3BCHE
SCHEMBL4950930 0.91 ITGB1 (0.62) ITGB1ITGA4KDM1AACKR3BCHE
SCHEMBL4947685 0.91 ITGB1 (0.65) ITGB1ITGA4KDM1AACKR3MEN1
SCHEMBL4947677 0.91 ITGB1 (0.65) ITGB1ITGA4KDM1AACKR3MEN1
SCHEMBL70890 0.91 ITGB1 (0.63) ITGB1ITGA4KDM1AACKR3BCHE

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 5 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
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 (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 ITGB1 16/4885ITGA4 3/4885KDM1A 1223/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGB1 13/4885ITGA4 3/4885KDM1A 1336/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 ITGB1 22/4885ITGA4 3/4885KDM1A 2068/4885

“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.