SCHEMBL20061422

SCHEMBL20061422

COc1ccc(CNc2nc(C)nc(N[C@@H](C)c3nc4ccc(F)cc4cc3-c3ccccn3)c2C(C)=O)cc1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PIK3CD O00329 9/20 0.48
PIK3CG P48736 9/20 0.48
PIK3CB P42338 8/20 0.41
PIK3CA P42336 7/20 0.41
KLKB1 P03952 8/20 0.40
KLK1 P06870 1/20 0.38
HIF1A Q16665 1/20 0.38
CCNE1 P24864 1/20 0.38
CDK2 P24941 1/20 0.38
CDK5 Q00535 1/20 0.38
F2 P00734 2/20 0.38
CYP2D6 P10635 1/20 0.38
ADORA3 P0DMS8 1/20 0.36
ADORA2A P29274 1/20 0.36
ADORA2B P29275 1/20 0.36
ADORA1 P30542 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
Methane SCHEMBL28569781 0.93 PIK3CD (0.47) PIK3CDPIK3CGPIK3CBPIK3CAKLKB1
SCHEMBL28569777 0.92 PIK3CD (0.47) PIK3CDPIK3CGPIK3CBPIK3CAKLKB1
SCHEMBL28569778 0.92 PIK3CD (0.47) PIK3CDPIK3CGPIK3CBPIK3CAKLKB1
SCHEMBL20061424 0.78 PIK3CD (0.46) PIK3CDPIK3CGPIK3CBPIK3CA
SCHEMBL20067909 0.73 PIK3CD (0.52) PIK3CDPIK3CGPIK3CBPIK3CACYP2D6
SCHEMBL20061425 0.72 PIK3CD (0.49) PIK3CDPIK3CGPIK3CBPIK3CACYP2D6
SCHEMBL20081276 0.72 PIK3CD (0.49) PIK3CDPIK3CGPIK3CBPIK3CACYP2D6
SCHEMBL13063170 0.70 PIK3CD (0.80) PIK3CDPIK3CGPIK3CBPIK3CACYP2D6
SCHEMBL20061338 0.68 PIK3CD (0.52) PIK3CDPIK3CGPIK3CBPIK3CACYP2D6
SCHEMBL3772446 0.68 PIK3CD (0.52) PIK3CDPIK3CGPIK3CBPIK3CACYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180105527-A1 HETEROARYL DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSTION FOR PREVENTING OR TREATING DISEASES ASSOCIATED WITH PI3 KINASES, CONTAINING SAME AS ACTIVE INGREDIENT KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2018-04-19 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 (1 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-20180105527-A1 HETEROARYL DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSTION FOR PREVENTING OR TREATING DISEASES ASSOCIATED WITH PI3 KINASES, CONTAINING SAME AS ACTIVE INGREDIENT WEE2, WEE1, ITK PIK3CD 14/4885PIK3CG 19/4885PIK3CB 23/4885

“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.