SCHEMBL90329

SCHEMBL90329

CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TUBB1 Q9H4B7 2/20 0.42
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
CA7 P43166 1/20 0.36
CYP1A2 P05177 1/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
HTT P42858 1/20 0.35
CTSK P43235 3/20 0.34
SMN1; SMN2 Q16637 1/20 0.33
CTSL P07711 1/20 0.33
CYP2D6 P10635 1/20 0.33
ABCB1 P08183 1/20 0.33
CTSS P25774 1/20 0.32

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
SCHEMBL13850298 1.00 TUBB1 (0.42) TUBB1CA1CA2CA7CYP1A2
SCHEMBL59877 1.00 TUBB1 (0.42) TUBB1CA1CA2CA7CYP1A2
SCHEMBL13660107 1.00 TUBB1 (0.42) TUBB1CA1CA2CA7CYP1A2
SCHEMBL59332 0.89 CTSK (0.39) TUBB1CA1CA2CA7CYP1A2
SCHEMBL59546 0.89 CTSK (0.39) TUBB1CA1CA2CA7CYP1A2
SCHEMBL22315400 0.89 TUBB1 (0.46) TUBB1CA1CA2CA7CTSK
SCHEMBL58336 0.87 TUBB1 (0.54) TUBB1CTSKCTSLCTSS
SCHEMBL58210 0.86 TUBB1 (0.43) TUBB1
SCHEMBL16869955 0.86 CTSS (0.42) CA1CA2CA7CYP1A2CYP2C9
SCHEMBL6688667 0.86 CA1 (0.36) CA1CA2CA7CYP1A2CYP2C9

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-20120309938-A1 HEMIASTERLIN DERIVATIVES AND USES THEREOF IN THE TREATMENT OF CANCER EISAI CO., LTD. (JP) 2012-12-06 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-20120309938-A1 HEMIASTERLIN DERIVATIVES AND USES THEREOF IN THE TREATMENT OF CANCER DHCR7, HSD17B7, HCCS TUBB1 1330/4885CA1 4689/4885CA2 4786/4885

“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.