SCHEMBL5151871

SCHEMBL5151871

COc1cc(C(=O)O)ccc1OC[C@@H]1CCCN1C(=O)OC(C)(C)C

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ DPP4 P27487 4/20 0.54
▸ TSHR P16473 1/20 0.47
▸ PDE4A P27815 2/20 0.46
▸ PDE4B Q07343 2/20 0.46
▸ PDE4C Q08493 2/20 0.46
▸ PDE4D Q08499 2/20 0.46
▸ MCHR1 Q99705 2/20 0.45
▸ F2RL3 Q96RI0 2/20 0.45
▸ CA12 O43570 1/20 0.44
▸ CA1 P00915 1/20 0.44
▸ CA2 P00918 1/20 0.44
▸ CA4 P22748 1/20 0.44
▸ CA6 P23280 1/20 0.44
▸ CA7 P43166 1/20 0.44
▸ TPMT P51580 1/20 0.44
▸ CA9 Q16790 1/20 0.44
▸ CA14 Q9ULX7 1/20 0.44
▸ ALOX5AP P20292 3/20 0.43
▸ FEN1 P39748 1/20 0.43
▸ CHRNB4 P30926 1/20 0.43

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
SCHEMBL5151872 1.00 DPP4 (0.54) DPP4TSHRPDE4APDE4BPDE4C
SCHEMBL5155609 0.89 DPP4 (0.49) DPP4F2RL3ALOX5APFEN1
SCHEMBL15300843 0.87 FPR3 (0.47) MCHR1F2RL3ALOX5APFEN1CHRNB4
SCHEMBL15300841 0.87 FPR3 (0.47) MCHR1F2RL3ALOX5APFEN1CHRNB4
SCHEMBL2200755 0.85 CHRNB4 (0.58) F2RL3ALOX5APFEN1CHRNB4CHRNA3
SCHEMBL31615587 0.84 DPP4 (0.45) DPP4ALOX5APFEN1
SCHEMBL14569577 0.84 DPP4 (0.54) DPP4TSHRMCHR1CA12CA1
SCHEMBL2199003 0.83 CHRNB4 (0.49) PDE4APDE4BPDE4CPDE4DF2RL3
SCHEMBL12431647 0.83 CHRNB4 (0.49) PDE4APDE4BPDE4CPDE4DF2RL3
SCHEMBL5149980 0.83 ALOX5AP (0.48) ALOX5APFEN1

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-20070054909-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-03-08 — — US disclosed
US-7179819-B2 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-02-20 — — US disclosed
US-20040229858-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-11-18 — — US disclosed
US-6756378-B2 BENZYL -UREA, -THIOUREA, OR -GUANIDINE DERIVATIVES THAT INHIBIT THE BINDING OF LIGANDS TO ALPHA 4 BETA 1 INTEGRIN (VLA-4) PHARMACOPEIA DRUG DISCOVERY, INC. 2004-06-29 — — US disclosed
US-20030078249-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-04-24 — — 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-20030078249-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGA4 DPP4 378/4885TSHR 3417/4885PDE4A 664/4885
US-20070054909-A1 VLA-4 inhibitor compounds VCAM1, ITGB4, ICAM1 DPP4 288/4885TSHR 3309/4885PDE4A 471/4885
US-20040229858-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGB4 DPP4 366/4885TSHR 3192/4885PDE4A 681/4885

“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.

Send feedback