SCHEMBL188626

SCHEMBL188626

Cc1nc(Nc2ccc(OCCN3CCCCC3)cc2)nc2c1cc(Br)c(=O)n2C1CCCC1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FGFR1 P11362 4/20 0.48
CDK4 P11802 9/20 0.48
CCND1 P24385 9/20 0.48
CCNA2 P20248 4/20 0.48
CDK2 P24941 4/20 0.48
CCND2 P30279 7/20 0.46
CCND3 P30281 7/20 0.46
FGFR2 P21802 3/20 0.46
FGFR4 P22455 3/20 0.46
FGFR3 P22607 3/20 0.46
CCNA1 P78396 2/20 0.46
CCNB2 O95067 1/20 0.44
CCNE2 O96020 1/20 0.44
CDK1 P06493 1/20 0.44
CCNB1 P14635 1/20 0.44
CCNE1 P24864 1/20 0.44
CCNB3 Q8WWL7 1/20 0.44
JAK2 O60674 1/20 0.44
BRD4 O60885 1/20 0.44
RET P07949 1/20 0.44

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
SCHEMBL189373 0.85 PIK3CA (0.47) FGFR1PIK3CA
SCHEMBL4231611 0.80 PIK3CA (0.44) CDK4CCND1CCND2CCND3CCNB2
SCHEMBL189888 0.80 PIK3CA (0.55) FGFR1CDK4CCND1CCNA2CDK2
SCHEMBL3337709 0.79 CDK4 (0.59) FGFR1CDK4CCND1CCNA2CDK2
SCHEMBL4224209 0.78 PIK3CA (0.48) CDK4CCND1CCND2CCND3CCNB2
SCHEMBL3338980 0.77 CDK4 (0.73) FGFR1CDK4CCND1CCNA2CDK2
SCHEMBL3335910 0.76 CDK4 (0.55) FGFR1CDK4CCND1CCNA2CDK2
SCHEMBL189162 0.75 RIPK2 (0.55) FGFR1JAK2JAK3SRCKDR
SCHEMBL1901232 0.75 PIK3CA (0.64) PIK3CA
SCHEMBL1981902 0.75 PIK3CA (0.64) PIK3CA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140100215-A1 Methods of Using PI3K and MEK Modulators EXELIXIS, INC. (US) 2014-04-10 US claimed
US-20120302545-A1 Method of Using PI3K and MEK Modulators EXELIXIS, INC. (US) 2012-11-29 US claimed
EP-2056829-B9 USING PI3K AND MEK MODULATORS IN TREATMENTS OF CANCER EXELIXIS INC (US) 2012-09-26 EP claimed
EP-1931670-B1 PYRIDOPYRIMIDINONE INHIBITORS OF PI3K EXELIXIS INC (US) 2012-09-12 EP claimed
US-8247408-B2 Pyridopyrimidinone inhibitors of PI3Kα for the treatment of cancer EXELIXIS, INC. (US) 2012-08-21 US claimed
EP-2056829-B1 USING PI3K AND MEK MODULATORS IN TREATMENTS OF CANCER EXELIXIS INC (US) 2012-01-04 EP claimed
US-20100075947-A1 Methods of Using PI3K and MEK Modulators EXELIXIS, INC. (US) 2010-03-25 US claimed
US-20090062274-A1 Pyridopyrimidinone inhibitors of pi3kalpha EXELIXIS, INC (US) 2009-03-05 US claimed
EP-1931670-B1 PYRIDOPYRIMIDINONE INHIBITORS OF PI3K EXELIXIS INC (US) 2012-09-12 EP disclosed
EP-1931670-B1 PYRIDOPYRIMIDINONE INHIBITORS OF PI3K EXELIXIS INC (US) 2012-09-12 EP disclosed
US-8247408-B2 Pyridopyrimidinone inhibitors of PI3Kα for the treatment of cancer EXELIXIS, INC. (US) 2012-08-21 US disclosed
US-8247408-B2 Pyridopyrimidinone inhibitors of PI3Kα for the treatment of cancer EXELIXIS, INC. (US) 2012-08-21 US disclosed
US-8247408-B2 Pyridopyrimidinone inhibitors of PI3Kα for the treatment of cancer EXELIXIS, INC. (US) 2012-08-21 US disclosed
US-20090062274-A1 Pyridopyrimidinone inhibitors of pi3kalpha EXELIXIS, INC (US) 2009-03-05 US disclosed
US-20090062274-A1 Pyridopyrimidinone inhibitors of pi3kalpha EXELIXIS, INC (US) 2009-03-05 US disclosed
US-20090062274-A1 Pyridopyrimidinone inhibitors of pi3kalpha EXELIXIS, INC (US) 2009-03-05 US disclosed
WO-2007044698-A1 PYRIDOPYRIMIDINONE INHIBITORS OF PI3Kα EXELIXIS, INC. (US) 2007-04-19 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 (4 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-20100075947-A1 Methods of Using PI3K and MEK Modulators PIK3CA, PIK3CD, PIK3R1 FGFR1 1586/4885CDK4 171/4885CCND1 2147/4885
US-20090062274-A1 Pyridopyrimidinone inhibitors of pi3kalpha PIK3CA, PIK3CD, PIK3CB FGFR1 727/4885CDK4 265/4885CCND1 805/4885
US-20140100215-A1 Methods of Using PI3K and MEK Modulators PIK3CA, PIK3CD, PIK3R1 FGFR1 1586/4885CDK4 171/4885CCND1 2147/4885
US-20120302545-A1 Method of Using PI3K and MEK Modulators PIK3CA, PIK3CD, PIK3R1 FGFR1 1624/4885CDK4 159/4885CCND1 1833/4885

“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.