SCHEMBL949240

SCHEMBL949240

NC(=O)C1CCCN1C(=O)c1ccc(B(O)O)cc1

nearest known ligand 0.55

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
SPHK1 Q9NYA1 10/20 0.52
SPHK2 Q9NRA0 4/20 0.52
CA2 P00918 1/20 0.51
PDK2 Q15119 1/20 0.48
HTR1A P08908 2/20 0.47
HTR7 P34969 2/20 0.47
ALDH1A1 P00352 1/20 0.46
VNN1 O95497 1/20 0.45

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
SCHEMBL949238 1.00 SPHK1 (0.52) SPHK1SPHK2CA2PDK2HTR1A
SCHEMBL95494 0.84 SPHK1 (0.55) SPHK1SPHK2CA2PDK2HTR1A
SCHEMBL13777926 0.82 DPP4 (0.59) SPHK1SPHK2CA2PDK2HTR1A
SCHEMBL11251214 0.82 SPHK2 (0.62) SPHK1SPHK2CA2PDK2HTR1A
SCHEMBL11251209 0.82 SPHK2 (0.62) SPHK1SPHK2CA2PDK2HTR1A
SCHEMBL4916925 0.80 DPP4 (0.61) SPHK1SPHK2CA2PDK2HTR1A
SCHEMBL4916923 0.80 DPP4 (0.61) SPHK1SPHK2CA2PDK2HTR1A
SCHEMBL4916442 0.79 ALDH1A1 (0.52) SPHK1SPHK2CA2PDK2HTR1A
SCHEMBL4916433 0.79 ALDH1A1 (0.52) SPHK1SPHK2CA2PDK2HTR1A
SCHEMBL13477022 0.78 SPHK2 (0.58) SPHK1SPHK2CA2PDK2

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-8304539-B2 Fused heteroaryl modulators of glucocorticoid receptor, AP-1, and/or NF-κB activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 US disclosed
US-20110002952-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kappaB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2011-01-06 US disclosed
EP-2247597-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KB ACTIVITY AND USE THEREOF Bristol-Myers Squibb Company (US) 2010-11-10 EP disclosed
WO-2009100171-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY (US) 2009-08-13 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-20110002952-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kappaB ACTIVITY AND USE THEREOF NFKB2, NFKBIA, AP1G1 SPHK1 1630/4885SPHK2 1352/4885CA2 2983/4885

“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.