SCHEMBL4495109

SCHEMBL4495109

O=c1ccc2c(-c3ccc(F)cc3F)ccnc2[nH]1

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PDE3B Q13370 1/20 0.43
PDE3A Q14432 1/20 0.43
NUDT1 P36639 1/20 0.41
MAPK14 Q16539 8/20 0.40
MAPK13 O15264 2/20 0.40
MAPK12 P53778 2/20 0.40
MAPK11 Q15759 2/20 0.40
KIT P10721 1/20 0.40
CDK9 P50750 6/20 0.39
CCNT1 O60563 5/20 0.39
GSK3B P49841 2/20 0.39
CASP3 P42574 2/20 0.39
CASP7 P55210 2/20 0.39
CDK1 P06493 1/20 0.39
CDK2 P24941 1/20 0.39
CDK7 P50613 1/20 0.39
KMO O15229 1/20 0.39
GSK3A P49840 1/20 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
SCHEMBL26877156 0.83 CIT (0.39) PDE3BPDE3ANUDT1CDK9CCNT1
Hydrochloric Acid SCHEMBL26679802 0.82 CIT (0.38) NUDT1CDK9CCNT1
Hydrochloric Acid SCHEMBL29691638 0.82 CIT (0.38) NUDT1CDK9CCNT1
SCHEMBL4291965 0.81 PDE3B (0.56) PDE3BPDE3AMAPK14MAPK13MAPK12
SCHEMBL26877233 0.79 CLK2 (0.41) PDE3BPDE3ANUDT1CDK9CCNT1
Hydrochloric Acid SCHEMBL29691580 0.78 CLK2 (0.41) PDE3BPDE3ANUDT1CDK9CCNT1
Hydrochloric Acid SCHEMBL26679859 0.78 CDK9 (0.36) NUDT1CDK9CCNT1
SCHEMBL29248811 0.78 PARP1 (0.40) PDE3BPDE3ANUDT1CDK9CCNT1
Hydrochloric Acid SCHEMBL26679960 0.78 CLK2 (0.41) PDE3BPDE3ANUDT1CDK9CCNT1
SCHEMBL10125136 0.78 NUDT1 (0.68) NUDT1MAPK14MAPK11CDK9CDK2

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090239897-A1 NOVEL COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2009-09-24 US disclosed
US-20090239897-A1 NOVEL COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2009-09-24 US disclosed
US-20090239897-A1 NOVEL COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2009-09-24 US disclosed
US-7550480-B2 Compounds SMITHKLINE BEECHAM CORPORATION (US) 2009-06-23 US disclosed
US-7550480-B2 Compounds SMITHKLINE BEECHAM CORPORATION (US) 2009-06-23 US disclosed
US-7550480-B2 Compounds SMITHKLINE BEECHAM CORPORATION (US) 2009-06-23 US disclosed
US-20060211727-A1 Novel compounds GLAXOSMITHKLINE LLC 2006-09-21 US 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 (2 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-20090239897-A1 NOVEL COMPOUNDS MAPKAPK2, CREBBP, MAPK1 PDE3B 965/4885PDE3A 1294/4885NUDT1 2559/4885
US-20060211727-A1 Novel compounds MAPKAPK2, CREBBP, MAPK1 PDE3B 965/4885PDE3A 1294/4885NUDT1 2559/4885

“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.