SCHEMBL72416

SCHEMBL72416

COc1cc(CC(=O)OC(C)(C)C)ccc1NC(=O)c1csc2ccccc12

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PIN1 Q13526 3/20 0.46
MAPT P10636 4/20 0.43
NPSR1 Q6W5P4 3/20 0.43
MEN1 O00255 3/20 0.43
KMT2A Q03164 3/20 0.43
KDM4E B2RXH2 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP2D6 P10635 1/20 0.43
HPGD P15428 1/20 0.43
CYP2C19 P33261 1/20 0.43
NFATC1 O95644 1/20 0.42
MTNR1A P48039 1/20 0.41
MTNR1B P49286 1/20 0.41
IRAK4 Q9NWZ3 2/20 0.41
HDAC3 O15379 1/20 0.41
HDAC4 P56524 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC7 Q8WUI4 1/20 0.41
HDAC2 Q92769 1/20 0.41
HDAC10 Q969S8 1/20 0.41

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
SCHEMBL70920 0.87 PIN1 (0.52) PIN1MAPTNPSR1MEN1KMT2A
SCHEMBL72623 0.83 PTGDR2 (0.53) PIN1MAPTNPSR1MEN1KMT2A
SCHEMBL91765 0.79 PIN1 (0.53) PIN1MAPTNPSR1MEN1KMT2A
SCHEMBL5153634 0.77 MAPT (0.51) MAPTNPSR1MEN1KMT2AKDM4E
SCHEMBL5152596 0.76 LPAR1 (0.47) MAPTMEN1KMT2AMTNR1AMTNR1B
SCHEMBL5281947 0.75 MAPT (0.50) MAPTNPSR1MEN1KMT2AKDM4E
SCHEMBL70894 0.74 PIK3CA (0.46) PIN1MAPTNPSR1MEN1KMT2A
SCHEMBL6037562 0.74 ITGA4 (0.56) MAPTMEN1KMT2AMTNR1AMTNR1B
SCHEMBL91670 0.72 PIN1 (0.53) PIN1MAPTNPSR1MEN1KMT2A
SCHEMBL5152943 0.72 LPAR1 (0.54) MEN1KMT2AKDM4ECYP1A2CYP2C19

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 6 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
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 PIN1 4126/4885MAPT 4775/4885NPSR1 1592/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 PIN1 4004/4885MAPT 4773/4885NPSR1 1517/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 PIN1 4342/4885MAPT 4795/4885NPSR1 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.