SCHEMBL3445535

SCHEMBL3445535

Nc1cccc(CNc2nc(NCc3ccccc3)c3nn[nH]c3n2)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ELANE P08246 1/20 0.44
RAD52 P43351 1/20 0.43
MAPT P10636 3/20 0.42
KDM4E B2RXH2 2/20 0.42
KMT2A Q03164 2/20 0.42
NPSR1 Q6W5P4 2/20 0.42
ALDH1A1 P00352 1/20 0.42
LMNA P02545 1/20 0.42
PKM P14618 1/20 0.42
UBE2N P61088 1/20 0.42
RCE1 Q9Y256 1/20 0.42
HTR2A P28223 1/20 0.41
HTR2C P28335 1/20 0.41
FYN P06241 1/20 0.40
EGFR P00533 1/20 0.40
NPC1 O15118 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
AURKA O14965 1/20 0.39
RPS6KB1 P23443 1/20 0.39
APP P05067 6/20 0.39

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
SCHEMBL3444954 1.00 ELANE (0.44) ELANERAD52MAPTKDM4EKMT2A
SCHEMBL3444659 0.89 RAD52 (0.46) ELANERAD52MAPTKDM4EKMT2A
SCHEMBL3446089 0.89 RAD52 (0.46) ELANERAD52MAPTKDM4EKMT2A
SCHEMBL3444731 0.83 PDE5A (0.53) MAPTKDM4ENPC1
SCHEMBL3444685 0.83 PDE5A (0.53) MAPTKDM4ENPC1
SCHEMBL3444959 0.82 CDK1 (0.45) ELANERAD52MAPTKDM4EKMT2A
SCHEMBL3445541 0.82 CDK1 (0.45) ELANERAD52MAPTKDM4EKMT2A
SCHEMBL3444744 0.81 PDE5A (0.52) MAPTKDM4EKMT2AALDH1A1LMNA
SCHEMBL3445117 0.81 PDE5A (0.52) MAPTKDM4EKMT2AALDH1A1LMNA
SCHEMBL3445613 0.81 CDK2 (0.49) RAD52MAPTKDM4EKMT2ANPSR1

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 ELANE 4874/4885RAD52 3296/4885MAPT 642/4885

“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.