SCHEMBL3445331

SCHEMBL3445331

COc1cc(O)c(CNc2nc(NCC(C)O)nc3nn[nH]c23)c(O)c1

nearest known ligand 0.37

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAPT P10636 1/20 0.37
CDK2 P24941 6/20 0.34
CCNE1 P24864 4/20 0.34
CCNE2 O96020 1/20 0.34
CDK1 P06493 3/20 0.33
CDK9 P50750 2/20 0.32
CDK7 P50613 1/20 0.32
CDK5 Q00535 1/20 0.32
TDP1 Q9NUW8 1/20 0.31
LRRK2 Q5S007 1/20 0.30
IP6K1 Q92551 1/20 0.30
IP6K3 Q96PC2 1/20 0.30
IP6K2 Q9UHH9 1/20 0.30
STAT3 P40763 1/20 0.30
SRC P12931 2/20 0.30

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
SCHEMBL3444262 0.91 MAPT (0.36) MAPTCDK2CCNE1CCNE2TDP1
SCHEMBL3444057 0.88 CDK2 (0.35) CDK2CCNE1CDK1CDK9CDK7
SCHEMBL3445322 0.85 CDK2 (0.38) CDK2CCNE1CCNE2CDK1CDK9
SCHEMBL3445684 0.83 CDK1 (0.39) MAPTCDK2CCNE1CCNE2CDK1
SCHEMBL3444371 0.82 CDK2 (0.36) MAPTCDK2CCNE1CDK1CDK9
SCHEMBL3445847 0.82 CDK1 (0.39) CDK2CCNE1CCNE2CDK1CDK9
SCHEMBL3444829 0.79 BCDIN3D (0.35) CDK2CCNE1CCNE2CDK7CDK5
SCHEMBL3445281 0.78 CDK2 (0.38) MAPTCDK2CCNE1CCNE2CDK1
SCHEMBL3445239 0.78 CDK2 (0.40) CDK2CCNE1CCNE2CDK1CDK9
SCHEMBL3445634 0.78 CDK2 (0.38) CDK2CCNE1CCNE2CDK1CDK9

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-7816350-B2 Substituted [1,2,3] triazolo[4,5-D]pyrimidines as cdk inhibitors INSTITUTE OF EXPERIMENTAL BOTANY ASCR (CZ) 2010-10-19 US claimed
US-20060035909-A1 2,6,9-trisubstituted 8-azapurines such as 2-(4-aminocyclohexylamino)-6-benzylamino-9-isopropyl-8-azapurine, used as cyclin-dependent kinase inhibitors, in the treatment of skin disorders, viral infections, cancer, arthritis, lupus, diabetes, multiple sclerosis, restenosis, polycystic kidney disease, gout UNIVERZITA PALACKEHO V OLOMOUCI (CZ) 2006-02-16 US claimed
EP-1539760-A2 AZAPURINE DERIVATIVES INSTITUTE OF EXPERIMENTAL BOTANY ASCR (CZ) 2005-06-15 EP claimed
WO-2004018473-A2 AZAPURINE DERIVATIVES INSTITUTE OF EXPERIMENTAL BOTANY ASCR (CZ) 2004-03-04 WO claimed
US-7816350-B2 Substituted [1,2,3] triazolo[4,5-D]pyrimidines as cdk inhibitors INSTITUTE OF EXPERIMENTAL BOTANY ASCR (CZ) 2010-10-19 US disclosed
US-20060035909-A1 2,6,9-trisubstituted 8-azapurines such as 2-(4-aminocyclohexylamino)-6-benzylamino-9-isopropyl-8-azapurine, used as cyclin-dependent kinase inhibitors, in the treatment of skin disorders, viral infections, cancer, arthritis, lupus, diabetes, multiple sclerosis, restenosis, polycystic kidney disease, gout UNIVERZITA PALACKEHO V OLOMOUCI (CZ) 2006-02-16 US disclosed
EP-1539760-A2 AZAPURINE DERIVATIVES INSTITUTE OF EXPERIMENTAL BOTANY ASCR (CZ) 2005-06-15 EP disclosed
WO-2004018473-A2 AZAPURINE DERIVATIVES INSTITUTE OF EXPERIMENTAL BOTANY ASCR (CZ) 2004-03-04 WO 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-20060035909-A1 2,6,9-trisubstituted 8-azapurines such as 2-(4-aminocyclohexylamino)-6-benzylamino-9-isopropyl-8-azapurine, used as cyclin-dependent kinase inhibitors, in the treatment of skin disorders, viral infections, cancer, arthritis, lupus, diabetes, multiple sclerosis, restenosis, polycystic kidney disease, gout CDK8, CDK6, CDK1 MAPT 642/4885CDK2 13/4885CCNE1 37/4885

“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.