SCHEMBL6561879

SCHEMBL6561879

CCN(CC)C(=O)c1ccc(C#CCNc2ccc(C(=N)NC(=O)OC(C)(C)C)cc2)cc1C

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTPN11 Q06124 1/20 0.38
PTGES O14684 1/20 0.34
PTGDR2 Q9Y5Y4 1/20 0.33
HPGD P15428 2/20 0.31
ADRA2A P08913 1/20 0.31
DRD5 P21918 1/20 0.31
DRD3 P35462 1/20 0.31
P2RY6 Q15077 1/20 0.31
ACACB O00763 1/20 0.31
DDB1 Q16531 1/20 0.30
CRBN Q96SW2 1/20 0.30
MEN1 O00255 1/20 0.30
LMNA P02545 1/20 0.30
KMT2A Q03164 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30

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
SCHEMBL6563526 0.89 PTPN11 (0.38) PTPN11PTGESADRA2ADRD5DRD3
SCHEMBL6565350 0.88 HPGD (0.33) PTPN11PTGESHPGDMEN1LMNA
SCHEMBL6563495 0.85 PTPN11 (0.36) PTPN11PTGESACACB
SCHEMBL6563457 0.85 ACACB (0.37) PTPN11HPGDACACBMEN1KMT2A
SCHEMBL6565414 0.84 PTPN11 (0.33) PTPN11PTGESACACB
SCHEMBL6565533 0.82 ACACB (0.45) PTPN11ACACBDDB1CRBNMEN1
SCHEMBL6565349 0.82 F2 (0.38) HPGD
SCHEMBL6563283 0.81 PTPN11 (0.46) PTPN11PTGESPTGDR2HPGDACACB
SCHEMBL6561973 0.80 JAK1 (0.38) PTPN11PTGDR2HPGDACACBKMT2A
SCHEMBL6565215 0.80 PIK3CA (0.38) PTPN11ADRA2ADRD5DRD3P2RY6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1140802-B1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA (DE) 2004-03-17 EP disclosed
US-6479524-B1 TO PROLONG THE THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-11-12 US disclosed