SCHEMBL4227701

SCHEMBL4227701

O=C(O)N1CC[C@@H](Nc2ncc(CO)cc2F)C1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EGFR P00533 3/20 0.38
BTK Q06187 2/20 0.38
ITK Q08881 1/20 0.38
PIK3CD O00329 10/20 0.38
PIK3CA P42336 7/20 0.38
PIK3R1 P27986 2/20 0.38
MC4R P32245 1/20 0.36
PIK3CB P42338 1/20 0.36
PIK3CG P48736 1/20 0.36
JAK3 P52333 2/20 0.36
JAK2 O60674 1/20 0.36
JAK1 P23458 1/20 0.36
CCNK O75909 1/20 0.35
CCNA2 P20248 1/20 0.35
CDK2 P24941 1/20 0.35
CDK7 P50613 1/20 0.35
CCNH P51946 1/20 0.35
MNAT1 P51948 1/20 0.35
CDK12 Q9NYV4 1/20 0.35
BRD4 O60885 1/20 0.35

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
SCHEMBL4218922 0.86 SCN1A (0.40) BTKPIK3CDPIK3CAPIK3R1JAK3
SCHEMBL21750619 0.84 PIK3CD (0.49) BTKPIK3CDPIK3CABRD4
SCHEMBL28767616 0.84 PIK3CD (0.49) BTKPIK3CDPIK3CABRD4
SCHEMBL31434311 0.84 PIK3CD (0.49) BTKPIK3CDPIK3CABRD4
SCHEMBL4221845 0.80 JAK3 (0.42) EGFRBTKITKJAK3JAK2
SCHEMBL4229530 0.79 NOS1 (0.40) PAK1
SCHEMBL4226337 0.78 CCNK (0.43) MC4RJAK3JAK2JAK1CCNK
SCHEMBL4227258 0.75 L3MBTL1 (0.40) EGFRBTKITKPIK3CDPIK3CA
SCHEMBL4227254 0.75 L3MBTL1 (0.40) EGFRBTKITKPIK3CDPIK3CA
SCHEMBL3434611 0.74 KMT2A (0.56) EGFRBTKITKCCNKCCNA2

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-7557127-B2 HDAC inhibitor ASTELLAS PHARMA INC. (JP) 2009-07-07 US disclosed
US-20090054464-A1 HDAC INHIBITOR ASTELLAS PHARMA INC. (JP) 2009-02-26 US disclosed
US-7465731-B2 HDAC inhibitor ASTELLAS PHARMA INC. (JP) 2008-12-16 US disclosed
EP-1776357-A1 HYDROXYAMIDE COMPOUNDS HAVING ACTIVITY AS INHIBITORS OF HISTONE DEACETYLASE (HDAC) Astellas Pharma Inc. (JP) 2007-04-25 EP disclosed
US-20060052599-A1 HDAC inhibitor ASTELLAS PHARMA INC. (JP) 2006-03-09 US disclosed
WO-2006016680-A1 HYDROXYAMIDE COMPOUNDS HAVING ACTIVITY AS INHIBITORS OF HISTONE DEACETYLASE (HDAC) ASTELLAS PHARMA INC. (JP) 2006-02-16 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 (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-20060052599-A1 HDAC inhibitor HDAC1, HDAC2, HDAC11 EGFR 1368/4885BTK 1521/4885ITK 3488/4885
US-20090054464-A1 HDAC INHIBITOR HDAC1, HDAC2, HDAC8 EGFR 1493/4885BTK 1601/4885ITK 3920/4885

“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.