SCHEMBL3189060

SCHEMBL3189060

O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

nearest known ligand 0.79

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ TP53 P04637 6/20 0.79
▸ MAPT P10636 3/20 0.66
▸ HSD17B10 Q99714 2/20 0.66
▸ GAA P10253 2/20 0.66
▸ L3MBTL1 Q9Y468 2/20 0.66
▸ KDM4E B2RXH2 1/20 0.66
▸ TSHR P16473 1/20 0.65
▸ POLB P06746 2/20 0.58
▸ LMNA P02545 1/20 0.56
▸ KMT2A Q03164 3/20 0.52
▸ MEN1 O00255 2/20 0.52
▸ TDP1 Q9NUW8 1/20 0.51
▸ THRB P10828 1/20 0.49
▸ ALDH1A1 P00352 1/20 0.48
▸ SMN1; SMN2 Q16637 1/20 0.48

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
SCHEMBL3198822 0.89 TP53 (1.00) TP53MAPTHSD17B10GAAL3MBTL1
SCHEMBL3179937 0.88 POLB (0.76) TP53MAPTHSD17B10GAAL3MBTL1
SCHEMBL3196889 0.87 TP53 (0.85) TP53MAPTHSD17B10GAAL3MBTL1
SCHEMBL3193574 0.87 TP53 (0.85) TP53MAPTHSD17B10GAAL3MBTL1
SCHEMBL3188884 0.82 TP53 (0.82) TP53MAPTHSD17B10GAAL3MBTL1
SCHEMBL3195857 0.82 TSHR (0.82) TP53MAPTHSD17B10GAAL3MBTL1
SCHEMBL3189890 0.81 TP53 (0.81) TP53MAPTHSD17B10GAAL3MBTL1
SCHEMBL3198921 0.80 HSD17B10 (1.00) TP53MAPTHSD17B10GAAL3MBTL1
SCHEMBL3180372 0.80 TP53 (1.00) TP53MAPTHSD17B10GAAL3MBTL1
SCHEMBL3191052 0.79 TSHR (1.00) TP53MAPTHSD17B10GAAL3MBTL1

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-7671069-B2 Tricyclic, heteroaromatic compounds modulating CXCR4 and/ or CXCR7 CHEMOCENTRYX, INC. (US) 2010-03-02 — — US disclosed
US-20070254915-A1 CXCR4 MODULATORS CHEMOCENTRYX, INC. (US) 2007-11-01 — — 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-20070254915-A1 CXCR4 MODULATORS CXCL12, CXCR4, CXCR1 TP53 1777/4885MAPT 2809/4885HSD17B10 3413/4885

“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.

Send feedback