SCHEMBL418267

SCHEMBL418267

CC(C)(C)c1ccc(-c2nnc(-c3cnccn3)[nH]2)cc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 2/20 0.44
NPC1 O15118 1/20 0.43
TP53 P04637 1/20 0.43
MAPT P10636 1/20 0.43
NFKB1 P19838 1/20 0.43
RAB9A P51151 1/20 0.43
NFKB2 Q00653 1/20 0.43
RELA Q04206 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
NPY5R Q15761 1/20 0.41
METAP2 P50579 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
TNKS O95271 2/20 0.39
TNKS2 Q9H2K2 2/20 0.39
DHODH Q02127 1/20 0.39
GCGR P47871 1/20 0.39
BRS3 P32247 1/20 0.38
DGAT1 O75907 1/20 0.37
CYP2D6 P10635 1/20 0.36
CYP19A1 P11511 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
SCHEMBL12632461 0.81 KIF11 (0.55) KIF11NPC1TP53MAPTNFKB1
SCHEMBL416443 0.81 METAP2 (0.53) KIF11NPC1MAPTRAB9ASMN1; SMN2
SCHEMBL421297 0.79 KIF11 (0.68) KIF11NPC1TP53MAPTRAB9A
SCHEMBL415068 0.79 KIF11 (0.68) KIF11NPC1TP53MAPTSMN1; SMN2
SCHEMBL12132643 0.79 METAP2 (0.50) NPY5RMETAP2DHODHNISCH
SCHEMBL416514 0.77 HDAC6 (0.56) KIF11NPC1RAB9AHDAC6TNKS
SCHEMBL20277102 0.76 KIF11 (0.50) KIF11NPC1TP53MAPTNFKB1
SCHEMBL416418 0.76 HDAC6 (0.54) KIF11NPC1RAB9AHDAC6TNKS
SCHEMBL414390 0.71 HDAC6 (0.47) KIF11NPC1TP53RAB9ASMN1; SMN2
SCHEMBL417384 0.71 HDAC6 (0.47) KIF11NPC1TP53RAB9ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2012-01-26 US claimed
US-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2009-11-26 US claimed
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2012-01-26 US disclosed
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2012-01-26 US disclosed
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2012-01-26 US disclosed
US-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2009-11-26 US disclosed
US-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2009-11-26 US disclosed
US-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2009-11-26 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-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION CDH1, EPCAM, ICAM1 KIF11 3066/4885NPC1 3435/4885TP53 285/4885
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION CDH1, EPCAM, ICAM1 KIF11 3066/4885NPC1 3435/4885TP53 285/4885

“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.