SCHEMBL18100460

SCHEMBL18100460

COC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1)C(C)(C)SC

nearest known ligand 0.66

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ ACACB O00763 1/20 0.32
▸ L3MBTL1 Q9Y468 2/20 0.31
▸ ALDH1A1 P00352 2/20 0.31
▸ P2RY6 Q15077 1/20 0.31
▸ MMP13 P45452 2/20 0.30
▸ MMP2 P08253 1/20 0.30
▸ CYP1A2 P05177 1/20 0.30
▸ CYP3A4 P08684 1/20 0.30
▸ TSHR P16473 1/20 0.30
▸ CYP2C19 P33261 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
SCHEMBL17453196 1.00 ACACB (0.32) ACACBL3MBTL1ALDH1A1P2RY6MMP13
SCHEMBL17451853 1.00 ACACB (0.32) ACACBL3MBTL1ALDH1A1P2RY6MMP13
SCHEMBL19102822 1.00 ACACB (0.32) ACACBL3MBTL1ALDH1A1P2RY6MMP13
SCHEMBL19102823 0.93 ACACB (0.33) ACACBL3MBTL1ALDH1A1P2RY6MMP13
SCHEMBL17435539 0.89 — —
SCHEMBL17451855 0.89 — —
SCHEMBL17451852 0.89 — —
SCHEMBL17435538 0.89 — —
SCHEMBL17435540 0.89 — —
SCHEMBL17451826 0.89 — —

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-20170369426-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. 2017-12-28 — — US disclosed
US-9701622-B2 Antibacterial agents ACHAOGEN, INC. (US) 2017-07-11 — — US disclosed
US-20160280639-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. 2016-09-29 — — 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-20170369426-A1 ANTIBACTERIAL AGENTS MRPL21, ABCB11, LSS ACACB 3647/4885L3MBTL1 2949/4885ALDH1A1 1168/4885
US-20160280639-A1 ANTIBACTERIAL AGENTS MRPL21, ABCB11, LSS ACACB 3647/4885L3MBTL1 2949/4885ALDH1A1 1168/4885

“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.

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