SCHEMBL439305

SCHEMBL439305

NCCNC(=O)C1CCc2nc(-c3cnccn3)sc2C1

nearest known ligand 0.36

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CDC7 O00311 1/20 0.35
DBF4 Q9UBU7 1/20 0.35
KDM4E B2RXH2 4/20 0.35
ALDH1A1 P00352 1/20 0.35
HTT P42858 1/20 0.35
HSD17B10 Q99714 1/20 0.35
PDK1 Q15118 2/20 0.34
POLB P06746 2/20 0.34
SMYD3 Q9H7B4 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC8 Q9BY41 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
ABL1 P00519 1/20 0.33
ROCK2 O75116 2/20 0.33
LIMK1 P53667 1/20 0.33
NPC1 O15118 1/20 0.33
RAB9A P51151 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33

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
SCHEMBL441171 0.79 PDK1 (0.36) KDM4EHSD17B10PDK1NPC1RAB9A
SCHEMBL407323 0.78 PDK1 (0.58) CDC7DBF4KDM4EALDH1A1HTT
SCHEMBL462942 0.77 LIMK1 (0.39) KDM4EALDH1A1PDK1LIMK1
SCHEMBL441433 0.75 DGAT1 (0.48)
SCHEMBL438511 0.73 SMN1; SMN2 (0.39) ALDH1A1HSD17B10PDK1NPC1RAB9A
SCHEMBL3533425 0.63 RAB9A (0.50) KDM4EALDH1A1HSD17B10PDK1NPC1
SCHEMBL13314816 0.63 RAB9A (0.50) KDM4EALDH1A1HSD17B10PDK1NPC1
SCHEMBL3538335 0.61 ADRA2A (0.41) HTTHSD17B10PDK1NPC1RAB9A
SCHEMBL13314812 0.61 RAB9A (0.47) KDM4EALDH1A1HTTHSD17B10POLB
SCHEMBL3538338 0.61 RAB9A (0.47) KDM4EALDH1A1HTTHSD17B10POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120065196-A1 AMIDE COMPOUNDS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-15 US disclosed
US-20120065196-A1 AMIDE COMPOUNDS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-15 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-20120065196-A1 AMIDE COMPOUNDS DGAT2, DGAT1, DLAT CDC7 3124/4885DBF4 2251/4885KDM4E 2452/4885

“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.