SCHEMBL626876

SCHEMBL626876

CC(=O)Nc1cc(-c2sc(-c3ncn(C4CCCCO4)n3)c(Br)c2C#N)ccn1

nearest known ligand 0.34

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PIK3C3 Q8NEB9 8/20 0.34
USP30 Q70CQ3 5/20 0.34
AAK1 Q2M2I8 2/20 0.33
CPT1A P50416 1/20 0.33
CDC7 O00311 1/20 0.33
DBF4 Q9UBU7 1/20 0.33
PIP5K1C O60331 1/20 0.33
PIK3CA P42336 1/20 0.33
MAPK14 Q16539 2/20 0.33
CYP3A4 P08684 1/20 0.33
MAPK10 P53779 1/20 0.32

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
SCHEMBL10006225 0.93 USP30 (0.34) USP30MAPK14MAPK10
SCHEMBL10288837 0.93 PIK3C3 (0.38) PIK3C3USP30AAK1CYP3A4
SCHEMBL10298733 0.91 PIK3C3 (0.35) PIK3C3USP30AAK1CDC7DBF4
SCHEMBL10298569 0.86 PIK3C3 (0.34) PIK3C3CPT1ACDC7DBF4PIP5K1C
SCHEMBL10006014 0.86 IDH1 (0.34) PIK3C3USP30AAK1MAPK14MAPK10
SCHEMBL10006375 0.85 IDH1 (0.33) PIK3C3USP30AAK1
SCHEMBL10006092 0.83 USP30 (0.34) USP30MAPK14MAPK10
SCHEMBL10298566 0.82 PIK3C3 (0.37) PIK3C3USP30AAK1CYP3A4
SCHEMBL10006373 0.82 USP30 (0.33) USP30MAPK14
SCHEMBL10298570 0.82 PIK3C3 (0.37) PIK3C3USP30AAK1MAPK14CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150175563-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175593-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175593-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-8796268-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796268-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796271-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796271-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
EP-2603214-A1 HETEROARYLS AND USES THEREOF Millennium Pharmaceuticals, Inc. (US) 2013-06-19 EP disclosed
US-20120178723-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20120178723-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20120172345-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-05 US disclosed
WO-2012021696-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-16 WO disclosed
WO-2012021696-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-16 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 (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-20120172345-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 PIK3C3 32/4885USP30 3469/4885AAK1 2238/4885
US-20150175563-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 PIK3C3 32/4885USP30 3469/4885AAK1 2238/4885
US-20120178723-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 PIK3C3 55/4885USP30 3384/4885AAK1 2093/4885
US-20150175593-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 PIK3C3 55/4885USP30 3384/4885AAK1 2093/4885

“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.