SCHEMBL5010243

SCHEMBL5010243

CC(C)C[C@@H](C(=O)N1CCNCC1)N(C(=O)O)C(C)(C)C

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HPGD P15428 1/20 0.34
CHRM5 P08912 1/20 0.31
CHRM3 P20309 1/20 0.31
CA2 P00918 2/20 0.31
CA12 O43570 1/20 0.31
CA1 P00915 1/20 0.31
CA9 Q16790 1/20 0.31
MMP3 P08254 1/20 0.30
CHKA P35790 1/20 0.30
MMP1 P03956 1/20 0.30
MMP2 P08253 1/20 0.30
MMP8 P22894 1/20 0.30

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
SCHEMBL16524150 1.00 HPGD (0.34) HPGDCHRM5CHRM3CA2CA12
SCHEMBL9103905 0.83 CYP3A4 (0.42)
SCHEMBL5007792 0.75 CHRM5 (0.37) CHRM5CHRM3
SCHEMBL1622973 0.71 MMP1 (0.40) HPGDCHRM5CHRM3CA2CA12
SCHEMBL1622976 0.71 MMP1 (0.40) HPGDCHRM5CHRM3CA2CA12
Oxalic Acid SCHEMBL1623880 0.70 MMP1 (0.37) HPGDCHRM5CHRM3CA2CA12
Oxalic Acid SCHEMBL1623877 0.70 MMP1 (0.37) HPGDCHRM5CHRM3CA2CA12
SCHEMBL2499332 0.69 RNPEP (0.31) MMP1MMP2MMP8
SCHEMBL6087664 0.69 DPP4 (0.44) CHRM5CHRM3CA2CA12CA1
SCHEMBL6087667 0.69 DPP4 (0.44) CHRM5CHRM3CA2CA12CA1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160024093-A1 IMIDAZO[1,2-b]PYRIDAZINE-BASED COMPOUNDS, COMPOSITIONS COMPRISING THEM, AND METHODS OF THEIR USE LEXICON PHARMACEUTICALS INC (US) 2016-01-28 US disclosed
US-8969565-B2 Imidazo[1,2-b]pyridazine-based compounds, compositions comprising them, and methods of their use LEXICON PHARMACEUTICALS, INC. (US) 2015-03-03 US disclosed
US-20080318945-A1 Novel Compounds CASILLAS LINDA N 2008-12-25 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-20080318945-A1 Novel Compounds TRPV4, TRPV1, TRPV3 HPGD 1915/4885CHRM5 313/4885CHRM3 209/4885
US-20160024093-A1 IMIDAZO[1,2-b]PYRIDAZINE-BASED COMPOUNDS, COMPOSITIONS COMPRISING THEM, AND METHODS OF THEIR USE IRAK2, IRAK1, GRB2 HPGD 4028/4885CHRM5 3962/4885CHRM3 2934/4885

“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.