SCHEMBL5262489

SCHEMBL5262489

COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1ccccc1S(=O)(=O)c1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CA2 P00918 3/20 0.53
CA12 O43570 2/20 0.53
CA1 P00915 2/20 0.53
CA9 Q16790 2/20 0.53
MEN1 O00255 1/20 0.49
KMT2A Q03164 1/20 0.49
SSTR3 P32745 1/20 0.48
ATM Q13315 2/20 0.46
CTSL P07711 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.44
ITGA4 P13612 1/20 0.44
ITGB7 P26010 1/20 0.44
POLB P06746 1/20 0.44
FPR1 P21462 2/20 0.44
FPR2 P25090 2/20 0.44

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
SCHEMBL5262491 1.00 CA2 (0.53) CA2CA12CA1CA9MEN1
SCHEMBL5258179 0.87 CA12 (0.55) CA2CA12CA1CA9ATM
SCHEMBL5258183 0.87 CA12 (0.55) CA2CA12CA1CA9ATM
SCHEMBL5260154 0.86 CA12 (0.57) CA2CA12CA1CA9KMT2A
SCHEMBL5260159 0.86 CA12 (0.57) CA2CA12CA1CA9KMT2A
SCHEMBL5259310 0.81 ITGB1 (0.59) CA2CA12CA1CA9ITGA4
SCHEMBL5262420 0.81 CA12 (0.49) CA2CA12CA1CA9ATM
SCHEMBL5261098 0.81 CA12 (0.49) CA2CA12CA1CA9ATM
SCHEMBL5259306 0.81 ITGB1 (0.59) CA2CA12CA1CA9ITGA4
SCHEMBL5259690 0.79 CA12 (0.52) CA2CA12CA1CA9MEN1

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-20070238763-A1 Urea derivatives as integrin a4 antagonists LABORATORIOS ALMIRALL, S.A. 2007-10-11 US disclosed
EP-1383750-B1 UREA DERIVATIVES AS INTEGRIN ALPHA 4 ANTAGONISTS ALMIRALL LAB (ES) 2007-09-26 EP disclosed
US-7253171-B2 Urea derivatives as integrin α4 antagonists LABORATORIOS ALMIRALL, S.A. (ES) 2007-08-07 US disclosed
US-20040142982-A1 Urea derivatives as integrin alpha 4 antagonists LABORATORIOS ALMIRALL, S.A. (ES) 2004-07-22 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 (2 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-20040142982-A1 Urea derivatives as integrin alpha 4 antagonists ITGA4, ITGB4, ITGA1 CA2 3343/4885CA12 3901/4885CA1 2867/4885
US-20070238763-A1 Urea derivatives as integrin a4 antagonists ITGB4, ITGA4, ITGB7 CA2 4510/4885CA12 4395/4885CA1 3776/4885

“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.