SCHEMBL802687

SCHEMBL802687

Cc1cc(Nc2cc(-c3ccccc3C)nc(C3CCNCC3)c2)n[nH]1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PAK4 O96013 3/20 0.43
PLK4 O00444 2/20 0.43
JAK2 O60674 1/20 0.38
AURKA O14965 3/20 0.38
AURKB Q96GD4 2/20 0.38
IGF1R P08069 2/20 0.38
BRD4 O60885 1/20 0.38
GSK3B P49841 2/20 0.37
GSK3A P49840 1/20 0.37
DHODH Q02127 1/20 0.37
FGFR1 P11362 1/20 0.37
KDR P35968 1/20 0.37
HTR2C P28335 2/20 0.36
GABRA1 P14867 1/20 0.36
GABRB2 P47870 1/20 0.36
SRC P12931 1/20 0.36
ALDH1A1 P00352 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 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
SCHEMBL802067 0.90 AURKA (0.38) PAK4PLK4AURKAAURKBIGF1R
SCHEMBL12619885 0.87 DHODH (0.43) PAK4PLK4AURKAAURKBIGF1R
SCHEMBL802516 0.81 NPC1 (0.38) JAK2IGF1RHTR2CGABRA1GABRB2
SCHEMBL802068 0.81 FADS1 (0.41) BRD4HTR2CGABRA1GABRB2CYP1A2
SCHEMBL802074 0.80 CYP1A2 (0.50) PAK4PLK4JAK2AURKAAURKB
SCHEMBL12619888 0.78 DHODH (0.44) AURKAAURKBIGF1RGSK3BGSK3A
SCHEMBL802064 0.71 GSK3A (0.42) GSK3BGSK3ACYP1A2ITK
SCHEMBL802732 0.69 GSK3B (0.56) PAK4PLK4JAK2AURKAAURKB
SCHEMBL802026 0.68 GSK3B (0.76) AURKAAURKBGSK3BGSK3ASRC
SCHEMBL12619893 0.68 CYP1A2 (0.51) PAK4PLK4JAK2AURKAAURKB

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-8633210-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 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-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 PAK4 973/4885PLK4 318/4885JAK2 248/4885

“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.