SCHEMBL12123795

SCHEMBL12123795

Cc1ccc2[nH]nc(C(C)C)c2c1

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAP2K4 P45985 9/20 0.50
MAPK1 P28482 5/20 0.50
MAPKAPK3 Q16644 5/20 0.50
MAPK6 Q16659 5/20 0.50
MAPKAPK2 P49137 4/20 0.50
MAPKAPK5 Q8IW41 3/20 0.50
ITK Q08881 5/20 0.46
FADS1 O60427 1/20 0.42
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
MAPT P10636 1/20 0.41
HPGD P15428 1/20 0.41
ALOX15 P16050 1/20 0.41
HSD17B10 Q99714 1/20 0.41
CHEK1 O14757 1/20 0.40
ACHE P22303 1/20 0.39
GSK3B P49841 1/20 0.38

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
SCHEMBL12090196 0.85 ITK (0.47) MAP2K4MAPK1MAPKAPK3MAPK6MAPKAPK2
SCHEMBL12120600 0.81 HTR1D (0.41) KDM4EALDH1A1MAPTGSK3B
SCHEMBL14265487 0.81 MAP2K4 (0.47) MAP2K4MAPK1MAPKAPK3MAPK6MAPKAPK2
SCHEMBL7136525 0.80 MAPK1 (0.45) MAP2K4MAPK1MAPKAPK3MAPK6MAPKAPK2
SCHEMBL22890815 0.80 GSK3B (0.59) MAPK1KDM4EALDH1A1MAPTHPGD
SCHEMBL877445 0.80 PDPK1 (0.58) MAPK1FADS1MAPTHPGDCHEK1
SCHEMBL17229811 0.80 FADS1 (0.45) FADS1MAPTHPGDCHEK1GSK3B
SCHEMBL29643965 0.80 GSK3B (0.59) MAPK1KDM4EALDH1A1MAPTHPGD
SCHEMBL12963901 0.80 ITK (0.43) MAP2K4ITKFADS1ACHEGSK3B
SCHEMBL14158277 0.77 KDM4E (0.50) ITKFADS1KDM4EALDH1A1MAPT

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-20110269958-A1 PYRIDONS AS PDK1 INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-03 US disclosed
US-20110224197-A1 PYRIMIDINES AND PYRIDINES USEFUL AS INHIBITORS OF PROTEIN KINASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-09-15 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 (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-20110224197-A1 PYRIMIDINES AND PYRIDINES USEFUL AS INHIBITORS OF PROTEIN KINASES GSK3B, CDK3, GSK3A MAP2K4 61/4885MAPK1 285/4885MAPKAPK3 49/4885
US-20110269958-A1 PYRIDONS AS PDK1 INHIBITORS PDK1, PDK2, PDK4 MAP2K4 385/4885MAPK1 94/4885MAPKAPK3 202/4885

“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.