SCHEMBL3445301

SCHEMBL3445301

NC(=O)NCCCNc1nc(NCc2ccccc2)c2nn[nH]c2n1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
APP P05067 1/20 0.44
ACHE P22303 1/20 0.44
SIRT5 Q9NXA8 9/20 0.44
PPARG P37231 2/20 0.42
CDK1 P06493 4/20 0.41
CCNB2 O95067 2/20 0.41
CCNB1 P14635 2/20 0.41
CDK2 P24941 2/20 0.41
CCNB3 Q8WWL7 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
STAT6 P42226 1/20 0.40
KDM4E B2RXH2 1/20 0.40
CCNE2 O96020 1/20 0.40
ALDH1A1 P00352 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
GAA P10253 1/20 0.40
CYP2D6 P10635 1/20 0.40
MAPT P10636 1/20 0.40
ALOX15 P16050 1/20 0.40

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
SCHEMBL3444663 0.97 SIRT5 (0.47) APPACHESIRT5
SCHEMBL3445087 0.94 ACHE (0.46) APPACHEPPARGCDK1CCNB2
SCHEMBL3445205 0.90 APP (0.44) APPACHESIRT5CDK1CCNB2
SCHEMBL3445613 0.85 CDK2 (0.49) APPACHECDK1CCNB2CCNB1
SCHEMBL3445303 0.84 CDK1 (0.47) APPACHESIRT5PPARGCDK1
SCHEMBL3444665 0.81 HDAC1 (0.48) APPACHESIRT5CDK1
SCHEMBL3444659 0.79 RAD52 (0.46) APPACHECDK1CDK2TDP1
SCHEMBL3446089 0.79 RAD52 (0.46) APPACHECDK1CDK2TDP1
SCHEMBL3445089 0.78 CDK1 (0.49) APPACHEPPARGCDK1CCNB2
SCHEMBL3445236 0.77 CDK2 (0.53) APPACHECDK1CCNB2CCNB1

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 APP 201/4885ACHE 3941/4885SIRT5 4841/4885

“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.