SCHEMBL2518341

SCHEMBL2518341

NC1CCCCC1Nc1ccc(I)cn1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SYK P43405 7/20 0.42
LRRK2 Q5S007 4/20 0.42
IRAK4 Q9NWZ3 5/20 0.40
PIM1 P11309 3/20 0.40
CHEK2 O96017 2/20 0.40
JAK2 O60674 2/20 0.40
ROCK2 O75116 2/20 0.40
MAP4K4 O95819 2/20 0.40
HCK P08631 2/20 0.40
ROS1 P08922 2/20 0.40
FER P16591 2/20 0.40
PRKACA P17612 2/20 0.40
MARK3 P27448 2/20 0.40
LTK P29376 2/20 0.40
CSNK1A1 P48729 2/20 0.40
CLK2 P49760 2/20 0.40
MAPK10 P53779 2/20 0.40
MAP2K1 Q02750 2/20 0.40
MAP3K10 Q02779 2/20 0.40
PRKCQ Q04759 2/20 0.40

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
SCHEMBL17017304 0.78 SYK (0.46) SYKLRRK2IRAK4PIM1CHEK2
SCHEMBL18307123 0.77 HCAR3 (0.57) MAP4K4PDGFRBPDGFRA
SCHEMBL17021444 0.75 HCRTR1 (0.59)
SCHEMBL22131254 0.75 HCRTR1 (0.59)
SCHEMBL27680946 0.74 HCAR3 (0.56) CDK2PRKAA1
SCHEMBL2709790 0.74 HCAR3 (0.56) CDK2PRKAA1
Hydrochloric Acid SCHEMBL17007310 0.74 HCRTR1 (0.58)
Hydrochloric Acid SCHEMBL17028111 0.74 HCRTR1 (0.58)
Hydrochloric Acid SCHEMBL17007309 0.74 HCRTR1 (0.58)
Hydrochloric Acid SCHEMBL20958754 0.73 PIM1 (0.47) SYKLRRK2IRAK4PIM1CHEK2

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9315498-B2 Arlethynyl derivatives HOFFMAN-LA ROCHE INC. (US) 2016-04-19 US disclosed
US-9315498-B2 Arlethynyl derivatives HOFFMAN-LA ROCHE INC. (US) 2016-04-19 US disclosed
US-9315498-B2 Arlethynyl derivatives HOFFMAN-LA ROCHE INC. (US) 2016-04-19 US disclosed
EP-2558457-B1 ARYLETHYNYL DERIVATIVES HOFFMANN LA ROCHE (CH) 2016-03-09 EP disclosed
EP-2558457-B1 ARYLETHYNYL DERIVATIVES HOFFMANN LA ROCHE (CH) 2016-03-09 EP disclosed
US-20140155602-A1 Arlethynyl Derivatives HOFFMANN-LA ROCHE INC. (US) 2014-06-05 US disclosed
US-8618296-B2 Arylethynyl derivatives HOFFMANN-LA ROCHE INC. (US) 2013-12-31 US disclosed
US-20130274464-A1 Arylethynyl Derivatives F. HOFFMANN-LA ROCHE AG (CH) 2013-10-17 US disclosed
US-20130274464-A1 Arylethynyl Derivatives F. HOFFMANN-LA ROCHE AG (CH) 2013-10-17 US disclosed
US-20130274464-A1 Arylethynyl Derivatives F. HOFFMANN-LA ROCHE AG (CH) 2013-10-17 US disclosed
US-20130178456-A1 ARYLETHYNYL DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2013-07-11 US disclosed
US-20130178456-A1 ARYLETHYNYL DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2013-07-11 US disclosed
US-20130178456-A1 ARYLETHYNYL DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2013-07-11 US disclosed
US-8420661-B2 Arylethynyl derivatives HOFFMANN-LA ROCHE INC. (US) 2013-04-16 US disclosed
US-8420661-B2 Arylethynyl derivatives HOFFMANN-LA ROCHE INC. (US) 2013-04-16 US disclosed
US-8420661-B2 Arylethynyl derivatives HOFFMANN-LA ROCHE INC. (US) 2013-04-16 US disclosed
WO-2011128279-A1 ARYLETHYNYL DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2011-10-20 WO disclosed
US-20110251169-A1 Arylethynyl derivatives HOFFMANN-LA ROCHE, INC. 2011-10-13 US disclosed
US-20110251169-A1 Arylethynyl derivatives HOFFMANN-LA ROCHE, INC. 2011-10-13 US disclosed
US-20110251169-A1 Arylethynyl derivatives HOFFMANN-LA ROCHE, INC. 2011-10-13 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-20130178456-A1 ARYLETHYNYL DERIVATIVES GRM5, GRM1, GRM3 SYK 2912/4885LRRK2 863/4885IRAK4 1037/4885
US-20140155602-A1 Arlethynyl Derivatives GRM5, GRIK5, GRM1 SYK 4489/4885LRRK2 956/4885IRAK4 1483/4885
US-20130274464-A1 Arylethynyl Derivatives GRM5, GRM1, GRM3 SYK 2912/4885LRRK2 863/4885IRAK4 1037/4885
US-20110251169-A1 Arylethynyl derivatives GRM5, GRM1, GRM3 SYK 2912/4885LRRK2 863/4885IRAK4 1037/4885

“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.