SCHEMBL21364029

SCHEMBL21364029

CCCC(C)(CC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 6/20 0.44
CA2 P00918 6/20 0.44
CA12 O43570 5/20 0.44
CA9 Q16790 5/20 0.44
CA14 Q9ULX7 5/20 0.44
CA3 P07451 3/20 0.44
CA4 P22748 3/20 0.44
CA6 P23280 3/20 0.44
CA5A P35218 3/20 0.44
CA7 P43166 3/20 0.44
CA13 Q8N1Q1 3/20 0.44
CA5B Q9Y2D0 3/20 0.44
HSD11B1 P28845 1/20 0.41
MAPT P10636 4/20 0.40
MMP1 P03956 1/20 0.40
MMP2 P08253 1/20 0.40
MMP9 P14780 1/20 0.40
MMP8 P22894 1/20 0.40
MMP13 P45452 1/20 0.40
ALDH1A1 P00352 2/20 0.39

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
SCHEMBL22955424 0.80 CA1 (0.49) CA1CA2CA12CA9CA14
SCHEMBL22952850 0.79 TDP1 (0.42) CA1CA2CA12CA9CA14
SCHEMBL20087724 0.78 PSIP1 (0.45) CA1CA2CA12CA9CA14
SCHEMBL22952480 0.78 MAPT (0.45) CA1CA2CA12CA9CA14
SCHEMBL7566986 0.76 MAPT (0.43) CA1CA2CA12CA9CA14
SCHEMBL5018973 0.76 CA2 (0.55) CA1CA2CA12CA9CA14
SCHEMBL23260662 0.75 BCHE (0.45) CA1CA2CA12CA9CA14
SCHEMBL9190432 0.74 CA1 (0.46) CA1CA2CA12CA9CA14
SCHEMBL18482578 0.74 ACHE (0.47) CA1CA2CA12CA9CA14
SCHEMBL24160936 0.73 LMNA (0.44) MAPTALDH1A1LMNAMEN1KMT2A

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-10647686-B2 Substituted pyrimidines for preventing or treating cancer and inflammatory diseases KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2020-05-12 US disclosed
US-20190290784-A1 LUCIFERIN DERIVATIVES FROM BICYCLIC REACTANTS AND AMINOTHIOL DERIVATIVES AND METHODS OF USE THEREOF UNIV CALIFORNIA (US) 2019-09-26 US disclosed
US-20190284143-A1 NOVEL PYRIMIDINE COMPOUND, METHOD FOR PREPARING SAME, AND PHARMACEUTICAL COMPOSITION CONTAINING SAME AS ACTIVE INGREDIENT FOR PREVENTING OR TREATING CANCER AND INFLAMMATORY DISEASES KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2019-09-19 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-20190284143-A1 NOVEL PYRIMIDINE COMPOUND, METHOD FOR PREPARING SAME, AND PHARMACEUTICAL COMPOSITION CONTAINING SAME AS ACTIVE INGREDIENT FOR PREVENTING OR TREATING CANCER AND INFLAMMATORY DISEASES DTYMK, TGFB1, DCK CA1 4815/4885CA2 4687/4885CA12 4877/4885
US-20190290784-A1 LUCIFERIN DERIVATIVES FROM BICYCLIC REACTANTS AND AMINOTHIOL DERIVATIVES AND METHODS OF USE THEREOF GFPT1, QPCT, GLB1 CA1 2979/4885CA2 2566/4885CA12 2557/4885
US-10647686-B2 Substituted pyrimidines for preventing or treating cancer and inflammatory diseases TGFBR1, TGFBR2, TGFB1 CA1 4634/4885CA2 3569/4885CA12 4848/4885

“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.