SCHEMBL7099713

SCHEMBL7099713

COC(=O)[C@](Cl)(NC(=O)OC(C)(C)C)C(OC1CCCCO1)c1ccccn1

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.35
ADORA2B P29275 5/20 0.33
ADORA2A P29274 4/20 0.33
SLC6A3 Q01959 2/20 0.33
OPRM1 P35372 3/20 0.33
OPRD1 P41143 3/20 0.33
OGFRL1 Q5TC84 3/20 0.33
POLB P06746 2/20 0.33
MAPT P10636 1/20 0.32
CACNA1B Q00975 1/20 0.32
GPR119 Q8TDV5 1/20 0.31
OPRK1 P41145 2/20 0.31
MEN1 O00255 1/20 0.31
ALDH1A1 P00352 1/20 0.31
KMT2A Q03164 1/20 0.31
AAK1 Q2M2I8 2/20 0.31
NR1H2 P55055 1/20 0.31
NR1H3 Q13133 1/20 0.31

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
SCHEMBL6563276 1.00 TSHR (0.35) TSHRADORA2BADORA2ASLC6A3OPRM1
SCHEMBL6560374 0.76 SLC6A3 (0.39) TSHRADORA2BADORA2ASLC6A3CACNA1B
SCHEMBL6949780 0.66 KDM4C (0.39) TSHRPOLBMAPTMEN1KMT2A
SCHEMBL31569024 0.65 LMNA (0.34) TSHROPRM1OPRD1OGFRL1OPRK1
SCHEMBL10519881 0.64 KDM4C (0.36) TSHRSLC6A3POLBMAPTMEN1
SCHEMBL6299639 0.64 KDM4C (0.44) TSHRPOLBMAPTMEN1KMT2A
SCHEMBL30903935 0.64 HDAC6 (0.39) ADORA2BADORA2AGPR119AAK1
SCHEMBL16256079 0.64 METAP1 (0.38) TSHRADORA2BADORA2ASLC6A3POLB
SCHEMBL10516410 0.63 KDM4C (0.34) TSHRPOLBMAPTMEN1ALDH1A1
SCHEMBL6300033 0.63 MAPT (0.49) TSHRPOLBMAPTMEN1KMT2A

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-0991619-B1 INHIBITORS OF ALPHA 4-BETA 1 MEDIATED CELL ADHESION TANABE SEIYAKU CO (JP) 2003-09-10 EP disclosed
US-6596752-B1 Small molecules that are potent inhibitors of alpha 4 beta 1 mediated adhesion to either VCAM or CS-1 and which could be useful for the treatment of inflammatory diseases. TANABE SEIYAKU CO., LTD. (JP) 2003-07-22 US disclosed
US-20030130349-A1 Inhibitors of alpha 4beta1 mediated cell adhesion TANABE SEIYAKU CO., LTD. 2003-07-10 US disclosed
US-6482849-B1 Inhibitors of α4β1 mediated cell adhesion TANABE SEIYAKU CO., LTD. (JP) 2002-11-19 US disclosed
EP-0991619-A1 INHIBITORS OF $g(a) 4?$g(b) 1?MEDIATED CELL ADHESION TANABE SEIYAKU CO., LTD. (JP) 2000-04-12 EP disclosed
WO-1998058902-A1 INHIBITORS OF α4β1MEDIATED CELL ADHESION TANABE SEIYAKU CO., LTD. (JP) 1998-12-30 WO 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 (1 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-20030130349-A1 Inhibitors of alpha 4beta1 mediated cell adhesion VCAM1, ICAM1, ITGB1 TSHR 4066/4885ADORA2B 1767/4885ADORA2A 2599/4885

“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.