SCHEMBL12420852

SCHEMBL12420852

[C-]#[N+]c1cc(OC(C)C)cc(C(=O)OC)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ULK1 O75385 1/20 0.41
CA1 P00915 2/20 0.40
CA2 P00918 2/20 0.40
CA12 O43570 1/20 0.40
CA7 P43166 1/20 0.40
CA9 Q16790 1/20 0.40
CA14 Q9ULX7 1/20 0.40
KDM4E B2RXH2 3/20 0.39
LMNA P02545 3/20 0.39
GAA P10253 2/20 0.39
POLB P06746 1/20 0.39
NFKB1 P19838 1/20 0.39
XDH P47989 1/20 0.39
GFER P55789 1/20 0.39
NFKB2 Q00653 1/20 0.39
RELA Q04206 1/20 0.39
FUT7 Q11130 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
KMT2A Q03164 3/20 0.37

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
SCHEMBL12420855 0.84 KMT2A (0.50) KDM4EGAAKMT2AALDH1A1HSD17B10
SCHEMBL1791405 0.84 CA1 (0.50) ULK1CA1CA2CA12CA7
SCHEMBL1107694 0.84 CA1 (0.50) ULK1CA1CA2CA12CA7
SCHEMBL29956510 0.82 CA1 (0.52) CA1CA2CA12CA7CA9
SCHEMBL1793963 0.78 KMT2A (0.53) ULK1CA1CA2CA12CA7
SCHEMBL709293 0.78 CA1 (0.63) ULK1CA1CA2CA12CA7
SCHEMBL1869827 0.76 NOTUM (0.51) ULK1CA1CA2CA12CA7
SCHEMBL3606162 0.76 ULK1 (0.43) ULK1CA1CA2CA12CA7
SCHEMBL15055311 0.76 USP2 (0.44) ULK1CA1CA2CA12CA7
SCHEMBL2666344 0.75 ULK1 (0.43) ULK1CA1CA2CA12CA7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170165236-A1 SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS AND COMBINATION THERAPY THEREWITH RECEPTOS LLC 2017-06-15 US disclosed
US-9388147-B2 Selective sphingosine 1 phosphate receptor modulators and methods of chiral synthesis Celgene International II Sárl (CH) 2016-07-12 US disclosed
US-20150299149-A1 SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS AND METHODS OF CHIRAL SYNTHESIS RECEPTOS LLC 2015-10-22 US disclosed
US-20130231326-A1 SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS AND METHODS OF CHIRAL SYNTHESIS RECEPTOS, INC. (US) 2013-09-05 US disclosed
US-8362048-B2 Selective sphingosine 1 phosphate receptor modulators and methods of chiral synthesis RECEPTOS, INC. (US) 2013-01-29 US disclosed
US-20110172202-A1 SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS AND METHODS OF CHIRAL SYNTHESIS RECEPTOS LLC 2011-07-14 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 (4 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-20150299149-A1 SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS AND METHODS OF CHIRAL SYNTHESIS S1PR1, S1PR3, S1PR2 ULK1 1811/4885CA1 2961/4885CA2 1918/4885
US-20170165236-A1 SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS AND COMBINATION THERAPY THEREWITH S1PR1, S1PR2, S1PR4 ULK1 1627/4885CA1 4053/4885CA2 2944/4885
US-20110172202-A1 SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS AND METHODS OF CHIRAL SYNTHESIS S1PR1, S1PR3, S1PR2 ULK1 1805/4885CA1 2979/4885CA2 1918/4885
US-20130231326-A1 SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS AND METHODS OF CHIRAL SYNTHESIS S1PR1, S1PR3, S1PR2 ULK1 1811/4885CA1 2961/4885CA2 1918/4885

“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.