SCHEMBL3904237

SCHEMBL3904237

NS(=O)(=O)CCCNC1CCCCC1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA1 P00915 3/20 0.45
CA2 P00918 2/20 0.45
CXCR4 P61073 10/20 0.42
CXCL12 P48061 1/20 0.42
CA12 O43570 1/20 0.39
CA7 P43166 1/20 0.39
CA14 Q9ULX7 1/20 0.39
HRH4 Q9H3N8 2/20 0.36
HRH3 Q9Y5N1 2/20 0.36
KDM4E B2RXH2 2/20 0.36
LMNA P02545 1/20 0.36
ANPEP P15144 2/20 0.36
ERAP2 Q6P179 2/20 0.36
RAD52 P43351 1/20 0.36

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
SCHEMBL3903305 0.98 CA1 (0.42) CA1CA2CXCR4CXCL12CA12
SCHEMBL15083704 0.88 CA1 (0.48) CA1CA2CXCR4CXCL12CA12
SCHEMBL9518428 0.84 CXCR4 (0.45) CA1CA2CXCR4CXCL12CA12
SCHEMBL992810 0.82 CA1 (0.40) CA1CA2CXCR4CXCL12CA12
SCHEMBL3904234 0.81 CXCR4 (0.42) CA1CA2CXCR4CXCL12CA12
SCHEMBL21518374 0.81 CXCR4 (0.46) CA1CXCR4CXCL12CA12CA7
SCHEMBL918578 0.81 CXCR4 (0.46) CA1CXCR4CXCL12CA12CA7
SCHEMBL37872 0.81 CXCR4 (0.46) CA1CXCR4CXCL12CA12CA7
Ammonia Solution, Strong SCHEMBL4735488 0.79 CXCR4 (0.45) CA1CXCR4CXCL12CA12CA7
SCHEMBL3857080 0.79 CXCR4 (0.45) CA1CXCR4CXCL12CA12CA7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090306126-A1 Indole Derivatives ASTRAZENECA AB (SE) 2009-12-10 US claimed
US-20090118336-A1 PYRAZOLE DERIVATIVES AND THEIR USE AS PI3K INHIBITORS ASTRAZENECA AB (SE) 2009-05-07 US claimed
EP-2029593-A1 INDOLE DERIVATIVES AstraZeneca AB (SE) 2009-03-04 EP claimed
EP-2016068-A1 PYRAZOLE DERIVATIVES AND THEIR USE AS PI3K INHIBITORS AstraZeneca AB (SE) 2009-01-21 EP claimed
WO-2007135398-A1 INDOLE DERIVATIVES ASTRAZENECA AB (SE) 2007-11-29 WO claimed
WO-2007129052-A1 PYRAZOLE DERIVATIVES AND THEIR USE AS PI3K INHIBITORS ASTRAZENECA AB (SE) 2007-11-15 WO claimed
US-20090306126-A1 Indole Derivatives ASTRAZENECA AB (SE) 2009-12-10 US disclosed
US-20090118336-A1 PYRAZOLE DERIVATIVES AND THEIR USE AS PI3K INHIBITORS ASTRAZENECA AB (SE) 2009-05-07 US disclosed
US-20090076009-A1 THIAZOLE DERIVATIVES AND THEIR USE AS ANTI-TUMOUR AGENTS ASTRAZENECA AB (SE) 2009-03-19 US disclosed
EP-2029593-A1 INDOLE DERIVATIVES AstraZeneca AB (SE) 2009-03-04 EP disclosed
EP-2016075-A1 THIAZOLE DERIVATIVES AND THEIR USE AS ANTI-TUMOUR AGENTS AstraZeneca AB (SE) 2009-01-21 EP disclosed
EP-2016068-A1 PYRAZOLE DERIVATIVES AND THEIR USE AS PI3K INHIBITORS AstraZeneca AB (SE) 2009-01-21 EP disclosed
WO-2007135398-A1 INDOLE DERIVATIVES ASTRAZENECA AB (SE) 2007-11-29 WO disclosed
WO-2007129044-A1 THIAZOLE DERIVATIVES AND THEIR USE AS ANTI-TUMOUR AGENTS ASTRAZENECA AB (SE) 2007-11-15 WO disclosed
WO-2007129052-A1 PYRAZOLE DERIVATIVES AND THEIR USE AS PI3K INHIBITORS ASTRAZENECA AB (SE) 2007-11-15 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 (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-20090076009-A1 THIAZOLE DERIVATIVES AND THEIR USE AS ANTI-TUMOUR AGENTS MTOR, RPTOR, JAK2 CA1 3671/4885CA2 1764/4885CXCR4 2408/4885
US-20090306126-A1 Indole Derivatives MTOR, IDO1, AKT1S1 CA1 3786/4885CA2 2922/4885CXCR4 2657/4885
US-20090118336-A1 PYRAZOLE DERIVATIVES AND THEIR USE AS PI3K INHIBITORS MTOR, RICTOR, PIK3R5 CA1 4680/4885CA2 3852/4885CXCR4 2239/4885

“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.