SCHEMBL3598166

SCHEMBL3598166

COc1cc(CC(=O)O)ccc1OC1CCN(CC(O)(c2cn(Cc3ccccc3F)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 1/20 0.35
PDE4B Q07343 1/20 0.34
PTGDR2 Q9Y5Y4 2/20 0.34
MAPK1 P28482 1/20 0.34
SIGMAR1 Q99720 1/20 0.34
KCNJ1 P48048 1/20 0.34
KDM4E B2RXH2 2/20 0.34
ALDH1A1 P00352 2/20 0.34
HTT P42858 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
MAPT P10636 1/20 0.34
POLB P06746 1/20 0.34
HRH2 P25021 1/20 0.34
SLC22A12 Q96S37 1/20 0.33
MEN1 O00255 1/20 0.33
NTSR1 P30989 1/20 0.33
KMT2A Q03164 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
GPR55 Q9Y2T6 1/20 0.33

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
SCHEMBL3598163 1.00 CCR5 (0.35) CCR5PDE4BPTGDR2MAPK1SIGMAR1
SCHEMBL3604639 0.94 SLC22A12 (0.36) CCR5PTGDR2MAPK1SIGMAR1KCNJ1
SCHEMBL3592303 0.94 SLC22A12 (0.36) CCR5PTGDR2MAPK1SIGMAR1KCNJ1
SCHEMBL3600455 0.93 SLC22A12 (0.42) CCR5PTGDR2MAPK1SIGMAR1KCNJ1
SCHEMBL3600449 0.93 SLC22A12 (0.42) CCR5PTGDR2MAPK1SIGMAR1KCNJ1
SCHEMBL3596388 0.93 SIGMAR1 (0.39) CCR5PTGDR2MAPK1SIGMAR1KCNJ1
SCHEMBL13254252 0.93 PDE4B (0.33) CCR5PDE4BMAPK1KDM4EALDH1A1
SCHEMBL3591374 0.91 HRH2 (0.38) CCR5MAPK1SIGMAR1KCNJ1KDM4E
SCHEMBL3591379 0.91 HRH2 (0.38) CCR5MAPK1SIGMAR1KCNJ1KDM4E
SCHEMBL3592832 0.90 KMT2A (0.40) CCR5PTGDR2MAPK1SIGMAR1POLB

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-20100190768-A1 NOVEL FUSED PYROLE DERIVATIVE DAINIPPON SUMITOMO PHARMA CO., LTD. (JP) 2010-07-29 US disclosed
EP-1930320-A1 NOVEL FUSED PYRROLE DERIVATIVE Dainippon Sumitomo Pharma Co., Ltd. (JP) 2008-06-11 EP 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-20100190768-A1 NOVEL FUSED PYROLE DERIVATIVE NR3C1, NR3C2, NR0B1 CCR5 958/4885PDE4B 1999/4885PTGDR2 1785/4885

“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.