SCHEMBL3445112

SCHEMBL3445112

CC(=O)c1ccccc1CNc1nc(NCC(C)N)nc2[nH]nnc12

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CDK2 P24941 11/20 0.43
CCNE1 P24864 9/20 0.43
CCNE2 O96020 2/20 0.38
CCNA2 P20248 1/20 0.38
CCNA1 P78396 1/20 0.38
CDK5 Q00535 5/20 0.38
CDK9 P50750 3/20 0.38
CCNT1 O60563 2/20 0.38
CDK5R1 Q15078 2/20 0.38
SYK P43405 5/20 0.36
AURKA O14965 2/20 0.35
CDK7 P50613 2/20 0.34
CCNH P51946 1/20 0.34
CDK1 P06493 5/20 0.33
CCNB2 O95067 2/20 0.33
CCNB1 P14635 2/20 0.33
CCNB3 Q8WWL7 2/20 0.33
RPS6KB1 P23443 1/20 0.33
AURKB Q96GD4 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
SCHEMBL3444022 0.91 CDK2 (0.50) CDK2CCNE1CCNE2CDK5CDK9
SCHEMBL3444566 0.86 CCNE1 (0.41) CDK2CCNE1CCNE2CCNA2CCNA1
SCHEMBL3445116 0.85 CDK2 (0.38) CDK2CCNE1CCNE2CCNA2CCNA1
SCHEMBL3445196 0.85 CDK2 (0.56) CDK2CCNE1CCNE2CCNA2CCNA1
SCHEMBL3444866 0.83 CDK1 (0.48) CDK2CCNE1CCNE2CCNA2CCNA1
SCHEMBL3445236 0.81 CDK2 (0.53) CDK2CCNE1CCNE2CCNA2CCNA1
SCHEMBL3444383 0.81 CDK2 (0.51) CDK2CCNE1CCNE2CCNA2CCNA1
SCHEMBL3445130 0.81 CDK2 (0.39) CDK2CCNE1CCNE2CCNA2CCNA1
SCHEMBL3445488 0.81 PARP1 (0.38) CDK2CCNE1CCNE2CCNA2CCNA1
SCHEMBL6205635 0.80 RPS6KB1 (0.47) CDK5CDK9AURKACDK7CDK1

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 CDK2 13/4885CCNE1 37/4885CCNE2 48/4885

“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.