SCHEMBL3017579

SCHEMBL3017579

COC(=O)c1ccc(C#CC=CC2CC2)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTPN11 Q06124 1/20 0.46
▸ ALDH1A1 P00352 3/20 0.41
▸ CA1 P00915 2/20 0.41
▸ CA2 P00918 2/20 0.41
▸ TDP1 Q9NUW8 1/20 0.41
▸ CA12 O43570 1/20 0.41
▸ CA7 P43166 1/20 0.41
▸ CA9 Q16790 1/20 0.41
▸ CA14 Q9ULX7 1/20 0.41
▸ MAPT P10636 2/20 0.41
▸ TSHR P16473 2/20 0.39
▸ NPC1 O15118 2/20 0.39
▸ SMN1; SMN2 Q16637 2/20 0.39
▸ RAB9A P51151 1/20 0.39
▸ EPHX2 P34913 1/20 0.38
▸ KDM4E B2RXH2 1/20 0.38
▸ GAA P10253 1/20 0.38
▸ HPGD P15428 1/20 0.38
▸ CASP1 P29466 1/20 0.38
▸ CASP7 P55210 1/20 0.38

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
SCHEMBL3017576 1.00 PTPN11 (0.46) PTPN11ALDH1A1CA1CA2TDP1
SCHEMBL3013869 0.82 RARB (0.46) PTPN11ALDH1A1TSHR
SCHEMBL3013871 0.82 RARB (0.46) PTPN11ALDH1A1TSHR
SCHEMBL13984692 0.81 PTPN11 (0.42) PTPN11ALDH1A1CA1CA2TDP1
SCHEMBL3001813 0.79 PTPN11 (0.50) PTPN11ALDH1A1CA1CA2TDP1
SCHEMBL3001807 0.79 PTPN11 (0.50) PTPN11ALDH1A1CA1CA2TDP1
SCHEMBL28642418 0.77 ALDH1A1 (0.55) PTPN11ALDH1A1CA1CA2TDP1
SCHEMBL13245227 0.77 PTPN11 (0.48) PTPN11ALDH1A1CA1CA2TDP1
SCHEMBL3013882 0.76 MMP13 (0.35) ALDH1A1CA2
SCHEMBL3013879 0.76 MMP13 (0.35) ALDH1A1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9617256-B2 Antibacterial agents ACHAOGEN, INC. (US) 2017-04-11 — — US disclosed
US-20170088549-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. 2017-03-30 — — US disclosed
EP-2170814-B1 ANTIBACTERIAL AGENTS ACHAOGEN INC (US) 2016-08-17 — — EP disclosed
EP-2662353-A2 Antibacterial agents Achaogen, Inc. (US) 2013-11-13 — — EP disclosed
US-20100190766-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2010-07-29 — — US disclosed
EP-2170814-A2 ANTIBACTERIAL AGENTS Achaogen, Inc. (US) 2010-04-07 — — EP disclosed
WO-2008154642-A2 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2008-12-18 — — WO 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-20170088549-A1 ANTIBACTERIAL AGENTS MRPL21, SI, ABCB11 PTPN11 3418/4885ALDH1A1 687/4885CA1 4310/4885
US-20100190766-A1 ANTIBACTERIAL AGENTS MRPL21, SI, ABCB11 PTPN11 3418/4885ALDH1A1 687/4885CA1 4310/4885

“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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