SCHEMBL944985

SCHEMBL944985

Brc1ccc2ncc[c]c2c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2C19 P33261 1/20 0.41
SLC22A12 Q96S37 5/20 0.35
NCF1 P14598 1/20 0.34
BACE1 P56817 2/20 0.33
CHEK1 O14757 1/20 0.33
PIM1 P11309 1/20 0.33
AKT1 P31749 1/20 0.33
FLT3 P36888 1/20 0.33
PIM3 Q86V86 1/20 0.33
ALK Q9UM73 1/20 0.33
CCNB2 O95067 1/20 0.33
CDK1 P06493 1/20 0.33
CCNB1 P14635 1/20 0.33
GSK3A P49840 1/20 0.33
GSK3B P49841 1/20 0.33
CCNB3 Q8WWL7 1/20 0.33
PABPC1 P11940 1/20 0.32
CCNC P24863 1/20 0.32

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
SCHEMBL1496286 0.84 HTT (0.46) HTTCYP1A2CYP2C19SLC22A12NCF1
SCHEMBL4467255 0.76 ALDH1A1 (0.46) CYP1A2CYP2C19BACE1CCNB2CDK1
SCHEMBL4455873 0.76 NR4A2 (0.43) CYP1A2CCNB2CDK1CCNB1CCNB3
SCHEMBL856993 0.76 CCNC (0.35) BACE1CCNB2CDK1CCNB1GSK3A
SCHEMBL1451142 0.76 ALDH1A1 (0.41) HTTCCNB2CDK1CCNB1GSK3A
SCHEMBL5750340 0.72 NOS3 (0.39) HTTCYP1A2CDK8LMNASMN1; SMN2
SCHEMBL5748480 0.72 ALDH1A1 (0.34) LMNASMN1; SMN2
SCHEMBL590041 0.72 LMNA (0.43) CYP1A2NCF1LMNASMN1; SMN2GAK
SCHEMBL5749391 0.72 CDK5 (0.37) CYP1A2SLC22A12ALKCCNB2CDK1
SCHEMBL28843537 0.72 ALDH1A1 (0.34)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2083819-B1 PDE10 INHIBITORS AND RELATED COMPOSITIONS AND METHODS OMEROS CORP (US) 2017-02-22 EP disclosed
US-8278327-B2 PDE10 inhibitors and related compositions and methods OMEROS CORPORATION (US) 2012-10-02 US disclosed
US-20110021509-A1 PDE10 INHIBITORS AND RELATED COMPOSITIONS AND METHODS OMEROS CORPORATION (US) 2011-01-27 US disclosed
US-7786139-B2 PDE10 inhibitors and related compositions and methods OMEROS CORPORATION (US) 2010-08-31 US disclosed
WO-2009143178-A2 PDE10 INHIBITORS AND RELATED COMPOSITIONS AND METHODS OMEROS CORPORATION (US) 2009-11-26 WO disclosed
US-20080300240-A1 PDE10 INHIBITORS AND RELATED COMPOSITIONS AND METHODS OMEROS CORPORATION (US) 2008-12-04 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-20080300240-A1 PDE10 INHIBITORS AND RELATED COMPOSITIONS AND METHODS PDE10A, PDE9A, PDE7A HTT 769/4885CYP1A2 1182/4885CYP2C19 307/4885
US-20110021509-A1 PDE10 INHIBITORS AND RELATED COMPOSITIONS AND METHODS PDE10A, PDE9A, PDE7A HTT 681/4885CYP1A2 1256/4885CYP2C19 322/4885

“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.