SCHEMBL4019574

SCHEMBL4019574

Nc1ccc(CN2CCCNCCCNCCCN(C(C(=O)O)(C(=O)O)C(=O)O)CCC2)cc1

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 11/20 0.52
HRH3 Q9Y5N1 2/20 0.52
MEN1 O00255 1/20 0.52
CHRM2 P08172 1/20 0.52
CHRM1 P11229 1/20 0.52
ADRA2C P18825 1/20 0.52
CCR2 P41597 1/20 0.52
CXCL12 P48061 1/20 0.52
BLM P54132 1/20 0.52
KMT2A Q03164 1/20 0.52
TDP1 Q9NUW8 1/20 0.52
ALDH1A1 P00352 1/20 0.49
SIGMAR1 Q99720 2/20 0.41
LMNA P02545 1/20 0.40
HSD11B1 P28845 1/20 0.38
HDAC1 Q13547 1/20 0.37
HDAC8 Q9BY41 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37

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
SCHEMBL8992770 0.84 CXCR4 (0.47) CXCR4HRH3MEN1CHRM2CHRM1
SCHEMBL14478353 0.79 CXCR4 (0.57) CXCR4HRH3MEN1CHRM2CHRM1
SCHEMBL15651459 0.78 CXCR4 (0.77) CXCR4HRH3MEN1CHRM2CHRM1
SCHEMBL16887825 0.78 CXCR4 (0.52) CXCR4HRH3MEN1CHRM2CHRM1
SCHEMBL1258489 0.75 CXCR4 (0.92) CXCR4HRH3MEN1CHRM2CHRM1
SCHEMBL3153045 0.73 ALDH1A1 (0.88) CXCR4HRH3MEN1CHRM2CHRM1
SCHEMBL3897416 0.73 ALDH1A1 (0.64) HRH3ALDH1A1SIGMAR1LMNAHSD11B1
SCHEMBL14312192 0.73 CXCR4 (0.49) CXCR4HRH3MEN1CHRM2CHRM1
SCHEMBL14640062 0.72 CXCR4 (0.78) CXCR4HRH3MEN1CHRM2CHRM1
SCHEMBL8038136 0.72 SIGMAR1 (0.62) CXCR4HRH3MEN1CHRM2CHRM1

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-7557205-B2 For improving contrast of X-ray, ultrasound, radionuclide and magnetic resonance images THE HONG KONG POLYTECHNIC UNIVERSITY (CN) 2009-07-07 US disclosed
US-20060069249-A1 For improving contrast of X-ray, ultrasound, radionuclide and magnetic resonance images HONG KONG POLYTECHNIC UNIVERSITY (CN) 2006-03-30 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-20060069249-A1 For improving contrast of X-ray, ultrasound, radionuclide and magnetic resonance images SON, SPIN3, SHROOM3 CXCR4 3116/4885HRH3 1985/4885MEN1 76/4885

“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.