SCHEMBL3286637

SCHEMBL3286637

CCCN(c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F)C1CCCN1

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
JAK3 P52333 1/20 0.40
CYP1A2 P05177 1/20 0.39
CNR2 P34972 1/20 0.39
ULK1 O75385 10/20 0.37
CHEK1 O14757 1/20 0.37
ULK2 Q8IYT8 2/20 0.37
CDK1 P06493 2/20 0.36
PRKCQ Q04759 1/20 0.36
BRD4 O60885 1/20 0.36

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
SCHEMBL3286659 0.81 JAK3 (0.43) JAK3CYP1A2CNR2ULK1CHEK1
SCHEMBL6635999 0.76 JAK3 (0.54) JAK3CYP1A2CNR2ULK1CHEK1
SCHEMBL3285060 0.75 JAK3 (0.47) JAK3CYP1A2CNR2CHEK1
SCHEMBL3284549 0.74 CHEK1 (0.43) JAK3CYP1A2CNR2ULK1CHEK1
SCHEMBL1918054 0.73 CHEK1 (0.40) CYP1A2CNR2ULK1CHEK1CDK1
SCHEMBL1916497 0.73 ULK1 (0.40) JAK3CYP1A2CNR2ULK1CDK1
SCHEMBL1917785 0.73 CHEK1 (0.41) JAK3CYP1A2CNR2ULK1CHEK1
SCHEMBL1917849 0.73 JAK3 (0.47) JAK3CYP1A2CNR2ULK1CHEK1
SCHEMBL3285284 0.73 STK17A (0.44) JAK3CYP1A2PRKCQ
SCHEMBL3283592 0.73 JAK3 (0.42) JAK3CYP1A2CNR2ULK1CHEK1

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
US-8420630-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2013-04-16 US disclosed
US-20100152167-A1 PYRIMIDINE DERIVATIVES BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-17 US disclosed
US-7709480-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-04 US disclosed
US-7173028-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2007-02-06 US disclosed
US-20060100211-A1 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2006-05-11 US disclosed
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-09-11 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 (3 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-20060100211-A1 Pyrimidine derivatives TYMP, TYMS, DPYD JAK3 1209/4885CYP1A2 416/4885CNR2 1157/4885
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases COL1A1, MKI67, INSR JAK3 497/4885CYP1A2 224/4885CNR2 1546/4885
US-20100152167-A1 PYRIMIDINE DERIVATIVES TYMP, TYMS, DPYD JAK3 1209/4885CYP1A2 416/4885CNR2 1157/4885

“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.