SCHEMBL3445618

SCHEMBL3445618

NCCCNc1nc(NCc2ccccc2)c2[nH]nnc2n1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK1 P06493 4/20 0.50
CDK2 P24941 5/20 0.46
CCNE2 O96020 4/20 0.46
CCNA2 P20248 4/20 0.46
CCNE1 P24864 4/20 0.46
CCNA1 P78396 4/20 0.46
HDAC1 Q13547 2/20 0.43
HDAC2 Q92769 2/20 0.43
RAD52 P43351 1/20 0.42
APP P05067 2/20 0.42
BCHE P06276 2/20 0.42
ACHE P22303 2/20 0.42
MAPT P10636 3/20 0.41
KDM4E B2RXH2 2/20 0.41
ALDH1A1 P00352 2/20 0.41
LMNA P02545 1/20 0.41
PKM P14618 1/20 0.41
UBE2N P61088 1/20 0.41
KMT2A Q03164 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41

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
SCHEMBL3445303 0.85 CDK1 (0.47) CDK1CDK2HDAC1HDAC2APP
SCHEMBL3445089 0.84 CDK1 (0.49) CDK1CDK2CCNE2CCNA2CCNE1
SCHEMBL3444660 0.84 CDK1 (0.47) CDK1RAD52APPBCHEACHE
SCHEMBL3446094 0.84 CDK1 (0.47) CDK1RAD52APPBCHEACHE
SCHEMBL3445613 0.82 CDK2 (0.49) CDK1CDK2CCNE2CCNA2CCNE1
SCHEMBL3444665 0.81 HDAC1 (0.48) CDK1HDAC1HDAC2APPACHE
SCHEMBL3444959 0.81 CDK1 (0.45) CDK1RAD52APPBCHEACHE
SCHEMBL3445541 0.81 CDK1 (0.45) CDK1RAD52APPBCHEACHE
SCHEMBL3445207 0.81 HDAC1 (0.46) CDK1HDAC1HDAC2RAD52APP
SCHEMBL3445243 0.81 CDK2 (0.49) CDK1CDK2CCNE2CCNA2CCNE1

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 4 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 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 CDK1 3/4885CDK2 13/4885CCNE2 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.