SCHEMBL13608960

SCHEMBL13608960

CCC(CC)C(=O)NCC1CCCCC1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.53
CA1 P00915 1/20 0.53
CA2 P00918 1/20 0.53
MMP1 P03956 1/20 0.53
MMP2 P08253 1/20 0.53
MMP3 P08254 1/20 0.53
MMP9 P14780 1/20 0.53
MMP8 P22894 1/20 0.53
CA9 Q16790 1/20 0.53
EPHX1 P07099 3/20 0.52
TSHR P16473 2/20 0.50
USP2 O75604 1/20 0.50
CYP2D6 P10635 1/20 0.47
SMN1; SMN2 Q16637 2/20 0.47
ALDH1A1 P00352 2/20 0.45
KMT2A Q03164 3/20 0.44
MEN1 O00255 2/20 0.44
BACE1 P56817 1/20 0.43
TDP1 Q9NUW8 2/20 0.43
EPHX2 P34913 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
SCHEMBL13609192 0.89 KDM4E (0.48) CA12CA1CA2MMP1MMP2
SCHEMBL3214410 0.82 TSHR (0.49) CA12CA1CA2MMP1MMP2
SCHEMBL13581 0.81 EPHX1 (0.55) CA12CA1CA2MMP1MMP2
SCHEMBL19652274 0.81 EPHX1 (0.55) CA12CA1CA2MMP1MMP2
SCHEMBL22857559 0.80 CPN1 (0.46) EPHX1TSHRUSP2KMT2A
SCHEMBL22857495 0.80 CPN1 (0.46) EPHX1TSHRUSP2KMT2A
SCHEMBL9979051 0.80 CA12 (0.51) CA12CA1CA2MMP1MMP2
SCHEMBL28100487 0.80 TSHR (0.44) CA12CA1CA2MMP1MMP2
SCHEMBL12026402 0.79 EPHX1 (0.52) CA12CA1CA2MMP1MMP2
SCHEMBL21176177 0.78 METAP2 (0.56) CA12CA1CA2MMP1MMP2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090291923-A1 TRIOXANE DIMERS HAVING HIGH ANTICANCER AND LONG-LASTING ANTIMALARIAL ACTIVITIES JOHNS HOPKINS UNIVERSOTY (US) 2009-11-26 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 (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-20090291923-A1 TRIOXANE DIMERS HAVING HIGH ANTICANCER AND LONG-LASTING ANTIMALARIAL ACTIVITIES HCCS, XPO5, DHX15 CA12 2305/4885CA1 2425/4885CA2 838/4885

“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.