SCHEMBL6500772

SCHEMBL6500772

C=Cc1nc2c(cc1C#N)c(C)nn2C

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 1/20 0.35
ADORA2B P29275 1/20 0.35
ALDH1A1 P00352 4/20 0.34
HPGD P15428 3/20 0.34
KDM4E B2RXH2 3/20 0.34
HSD17B10 Q99714 3/20 0.34
GAA P10253 2/20 0.34
TSHR P16473 2/20 0.34
L3MBTL1 Q9Y468 2/20 0.34
CASP1 P29466 2/20 0.32
CASP7 P55210 2/20 0.32
CASP3 P42574 1/20 0.32
S1PR2 O95136 1/20 0.32
S1PR4 O95977 1/20 0.32
ESR1 P03372 1/20 0.32
GLA P06280 1/20 0.32
S1PR1 P21453 1/20 0.32
HTT P42858 1/20 0.32
RECQL P46063 1/20 0.32
ESR2 Q92731 1/20 0.32

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
SCHEMBL6493251 0.77 ALDH1A1 (0.50) ADORA2AADORA2BALDH1A1HPGDKDM4E
SCHEMBL5961491 0.77 ADORA2A (0.38) ADORA2AADORA2BALDH1A1HPGDKDM4E
SCHEMBL7081776 0.69 CCR2 (0.44) ADORA2AADORA2BALDH1A1HPGDKDM4E
SCHEMBL6503506 0.68 PDE10A (0.38) ALDH1A1KDM4EHSD17B10GAATSHR
SCHEMBL19230707 0.67 ADORA2A (0.44) ADORA2AADORA2BALDH1A1KDM4EGAA
SCHEMBL7081780 0.65 ALDH1A1 (0.57) ALDH1A1HPGDKDM4EHSD17B10GAA
SCHEMBL30506305 0.65 ADORA2A (0.37) ADORA2AADORA2BALDH1A1KDM4ECASP3
SCHEMBL20116584 0.65 ADORA2A (0.37) ADORA2AADORA2BALDH1A1KDM4ECASP3
SCHEMBL3237571 0.64 HRH4 (0.40) ALDH1A1HPGDKDM4EGAATSHR
SCHEMBL14752628 0.64 MEN1 (0.43) ALDH1A1HPGDKDM4EHSD17B10GAA

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
US-6962926-B2 Antagonist of MCP-1 function, and compositions and methods of use thereof TELIK, INC. (US) 2005-11-08 US disclosed
US-20040198719-A1 Antagonist of MCP-1 function, and compositions and methods of use thereof SANWA KAGAKU KENKYUSHO CO., LTD. (JP) 2004-10-07 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 (1 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-20040198719-A1 Antagonist of MCP-1 function, and compositions and methods of use thereof CCR1, CCL11, CCL2 ADORA2A 631/4885ADORA2B 394/4885ALDH1A1 1039/4885

“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.