SCHEMBL4096539

SCHEMBL4096539

COC(=O)CCCCCN1C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 4/20 0.37
TLR2 O60603 6/20 0.34
TLR1 Q15399 6/20 0.34
HTR4 Q13639 1/20 0.33
KDM4E B2RXH2 1/20 0.33
MEN1 O00255 1/20 0.33
ALDH1A1 P00352 1/20 0.33
LMNA P02545 1/20 0.33
CYP3A4 P08684 1/20 0.33
MAPT P10636 1/20 0.33
KMT2A Q03164 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HTR1A P08908 1/20 0.33
DRD2 P14416 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
SCHEMBL4100465 0.93 CCR5 (0.35) CCR5TLR2TLR1HTR1ADRD2
SCHEMBL4104784 0.89 CCR5 (0.41) CCR5TLR2TLR1
SCHEMBL1095487 0.87 CCR5 (0.39) CCR5
SCHEMBL4104929 0.82 CCR5 (0.42) CCR5MEN1ALDH1A1MAPTKMT2A
SCHEMBL4112096 0.82 CCR5 (0.38) CCR5TLR2TLR1KDM4EKMT2A
SCHEMBL4110113 0.81 CCR5 (0.41) CCR5
SCHEMBL4104790 0.81 CCR5 (0.41) CCR5DRD2
SCHEMBL4101840 0.81 CCR5 (0.39) CCR5
SCHEMBL16275114 0.81 CCR5 (0.41) CCR5DRD2
SCHEMBL4102670 0.81 CCR5 (0.36) CCR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1882684-B1 PYRROLIDINE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC (JP) 2014-12-10 EP disclosed
US-7585886-B2 Pyrrolidine derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2009-09-08 US disclosed
US-20090062366-A1 Pyrrolidine derivative or salt thereof ASTELLAS PHARAMA INC. (JP) 2009-03-05 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-20090062366-A1 Pyrrolidine derivative or salt thereof CASR, CYP2R1, PTH1R CCR5 1050/4885TLR2 1663/4885TLR1 1573/4885

“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.