SCHEMBL1643522

SCHEMBL1643522

O[C@H]1CC[C@H](Nc2ncc(I)cc2F)CC1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CD38 P28907 1/20 0.39
GSK3A P49840 1/20 0.37
EGFR P00533 1/20 0.37
INSR P06213 1/20 0.37
LCK P06239 1/20 0.37
PDGFRB P09619 1/20 0.37
PDGFRA P16234 1/20 0.37
MAPK14 Q16539 3/20 0.37
MERTK Q12866 6/20 0.37
AXL P30530 4/20 0.37
FYN P06241 2/20 0.37
BRD4 O60885 3/20 0.36
MAPK7 Q13164 3/20 0.36
BRD2 P25440 1/20 0.36
EP300 Q09472 1/20 0.36
BRD3 Q15059 1/20 0.36
BRDT Q58F21 1/20 0.36
CREBBP Q92793 1/20 0.36
KMT2A Q03164 1/20 0.36
TYRO3 Q06418 3/20 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
SCHEMBL1643523 1.00 CD38 (0.39) CD38GSK3AEGFRINSRLCK
SCHEMBL17705944 1.00 CD38 (0.39) CD38GSK3AEGFRINSRLCK
SCHEMBL6885718 0.77 ADORA1 (0.47) GSK3AMAPK14MERTKAXLFYN
SCHEMBL1644284 0.74 MERTK (0.40) GSK3AMAPK14MERTKAXLTYRO3
SCHEMBL1644286 0.74 MERTK (0.40) GSK3AMAPK14MERTKAXLTYRO3
SCHEMBL13342485 0.67 MAP2K1 (0.36) MAPK14BRD4BRD2EP300BRD3
SCHEMBL3559664 0.67 MAP2K1 (0.36) MAPK14BRD4BRD2EP300BRD3
SCHEMBL15003312 0.67 MERTK (0.39) GSK3AEGFRINSRLCKPDGFRB
SCHEMBL22877073 0.66 KMT2A (0.44) KMT2A
SCHEMBL27098778 0.65 IRAK4 (0.34) MERTKKMT2ATYRO3FLT3GAS6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2493856-B1 POSITIVE ALLOSTERIC MODULATORS (PAM) HOFFMANN LA ROCHE (CH) 2016-04-27 EP disclosed
US-8716316-B2 Positive allosteric modulators (PAM) HOFFMANN-LA ROCHE INC. (US) 2014-05-06 US disclosed
US-8716316-B2 Positive allosteric modulators (PAM) HOFFMANN-LA ROCHE INC. (US) 2014-05-06 US disclosed
US-8716316-B2 Positive allosteric modulators (PAM) HOFFMANN-LA ROCHE INC. (US) 2014-05-06 US disclosed
US-20130131056-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) HOFFMANN-LA ROCHE INC. (US) 2013-05-23 US disclosed
US-20130131056-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) HOFFMANN-LA ROCHE INC. (US) 2013-05-23 US disclosed
US-20130131056-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) HOFFMANN-LA ROCHE INC. (US) 2013-05-23 US disclosed
US-8389536-B2 Positive allosteric modulators (PAM) HOFFMANN-LA ROCHE INC. (US) 2013-03-05 US disclosed
US-8389536-B2 Positive allosteric modulators (PAM) HOFFMANN-LA ROCHE INC. (US) 2013-03-05 US disclosed
US-8389536-B2 Positive allosteric modulators (PAM) HOFFMANN-LA ROCHE INC. (US) 2013-03-05 US disclosed
EP-2493856-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) F. Hoffmann-La Roche AG (CH) 2012-09-05 EP disclosed
WO-2011051201-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) F. HOFFMANN-LA ROCHE AG (CH) 2011-05-05 WO disclosed
WO-2011051201-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) F. HOFFMANN-LA ROCHE AG (CH) 2011-05-05 WO disclosed
US-20110098313-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) HOFFMANN-LA ROCHE, INC. 2011-04-28 US disclosed
US-20110098313-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) HOFFMANN-LA ROCHE, INC. 2011-04-28 US disclosed
US-20110098313-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) HOFFMANN-LA ROCHE, INC. 2011-04-28 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-20110098313-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) GRM5, GRM1, GRM2 CD38 1941/4885GSK3A 2435/4885EGFR 1026/4885
US-20130131056-A1 POSITIVE ALLOSTERIC MODULATORS (PAM) GRM5, GRM1, GRM2 CD38 1941/4885GSK3A 2435/4885EGFR 1026/4885

“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.