SCHEMBL2990508

SCHEMBL2990508

CC(C)CN(C(=O)C(F)(F)F)c1ccc(Cl)c(NC2=NC(=O)C(=Cc3ccc4nccc(N5CCN(C)CC5)c4c3)S2)c1

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 4/20 0.40
HDAC1 Q13547 1/20 0.32
MCHR1 Q99705 1/20 0.32
HTR1A P08908 1/20 0.31
HTR1D P28221 1/20 0.31
HTR1B P28222 1/20 0.31
HTR2A P28223 1/20 0.31
HTR7 P34969 1/20 0.31
HTR6 P50406 1/20 0.31
CISD1 Q9NZ45 1/20 0.31
ACKR3 P25106 1/20 0.31
CCR5 P51681 1/20 0.31
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30
CSF1R P07333 1/20 0.30
MAPKAPK2 P49137 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
SCHEMBL2996294 0.93 ENPP2 (0.32) ENPP2HDAC1CISD1
SCHEMBL2992807 0.84 ENPP2 (0.38) ENPP2HDAC1MCHR1HTR1AHTR1D
SCHEMBL4089202 0.83 DYRK3 (0.40) ENPP2CISD1
Trifluoroacetic Acid SCHEMBL2990510 0.82 ENPP2 (0.40) ENPP2MCHR1HTR1AHTR1DHTR1B
Trifluoroacetic Acid SCHEMBL2990505 0.82 ENPP2 (0.40) ENPP2MCHR1HTR1AHTR1DHTR1B
Trifluoroacetic Acid SCHEMBL2992803 0.81 HTR6 (0.40) ENPP2HTR1AHTR1DHTR1BHTR2A
Trifluoroacetic Acid SCHEMBL2992811 0.81 HTR6 (0.40) ENPP2HTR1AHTR1DHTR1BHTR2A
SCHEMBL4084121 0.79 ENPP2 (0.38) ENPP2HDAC1CISD1ACKR3CCR5
SCHEMBL2996828 0.77 PIK3CA (0.34) ENPP2HDAC1CISD1MEN1KMT2A
SCHEMBL2990909 0.77 MAPK14 (0.43) ENPP2HTR1AHTR1DHTR1BHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080214455-A1 Novel Chemical Compounds SMITHKLINE BEECHAM CORPORATION 2008-09-04 US claimed
EP-1879563-A4 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2008-07-16 EP claimed
EP-1879563-A2 NOVEL CHEMICAL COMPOUNDS Smithkline Beecham Corporation (US) 2008-01-23 EP claimed
WO-2006132739-A2 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-12-14 WO claimed
US-20100184774-A1 METHODS OF TREATMENT SMITHKLINE BEECHAM CORPORATION 2010-07-22 US disclosed
US-20080214455-A1 Novel Chemical Compounds SMITHKLINE BEECHAM CORPORATION 2008-09-04 US disclosed
EP-1879563-A4 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2008-07-16 EP disclosed
EP-1879563-A2 NOVEL CHEMICAL COMPOUNDS Smithkline Beecham Corporation (US) 2008-01-23 EP disclosed
WO-2006132739-A2 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-12-14 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-20080214455-A1 Novel Chemical Compounds HIPK3, HIPK1, HIPK4 ENPP2 954/4885HDAC1 1549/4885MCHR1 3324/4885
US-20100184774-A1 METHODS OF TREATMENT OPRL1, BRCA1, PKD1 ENPP2 508/4885HDAC1 467/4885MCHR1 159/4885

“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.