SCHEMBL6019781

SCHEMBL6019781

NCc1cccc2ccccc12.O=C(Cc1ccc(CNCc2ccccn2)cc1)N[C@@H](CCCNC1CCCc2cccnc21)C(=O)O

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 11/20 0.40
HDAC1 Q13547 2/20 0.39
HDAC6 Q9UBN7 2/20 0.39
CHRNB2 P17787 1/20 0.37
CHRNB4 P30926 1/20 0.37
CHRNA3 P32297 1/20 0.37
CHRNA4 P43681 1/20 0.37
GRIN1 Q05586 1/20 0.37
GRIN2A Q12879 1/20 0.37
GRM1 Q13255 1/20 0.37
ITGB3 P05106 1/20 0.37
ITGAV P06756 1/20 0.37
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
FOLH1 Q04609 1/20 0.36
MAPT P10636 1/20 0.34
MCHR1 Q99705 1/20 0.33
MC4R P32245 1/20 0.33
MC3R P41968 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
SCHEMBL6018202 0.92 CXCR4 (0.47) CXCR4HDAC1HDAC6ITGB3ITGAV
SCHEMBL6018162 0.88 HDAC1 (0.38) CXCR4HDAC1HDAC6CYP3A4CYP2D6
SCHEMBL6018347 0.88 FOLH1 (0.37) CXCR4HDAC1HDAC6CHRNB2CHRNB4
SCHEMBL6018818 0.88 FOLH1 (0.37) CXCR4HDAC1HDAC6CHRNB2CHRNB4
SCHEMBL6990541 0.88 FOLH1 (0.37) CXCR4HDAC1HDAC6CHRNB2CHRNB4
SCHEMBL6018557 0.88 HDAC1 (0.43) CXCR4HDAC1HDAC6ITGB3ITGAV
SCHEMBL6018210 0.87 CXCR4 (0.39) CXCR4HDAC1HDAC6ITGB3ITGAV
SCHEMBL6018478 0.87 CXCR4 (0.36) CXCR4HDAC1HDAC6CHRNB2CHRNB4
SCHEMBL6019591 0.86 CXCR4 (0.36) CXCR4HDAC1HDAC6CYP3A4CYP2D6
SCHEMBL6018194 0.86 FNTA (0.38) CXCR4HDAC1HDAC6CHRNB2CHRNB4

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
US-7098215-B2 Nitrogenous compounds and antiviral drugs containing the same KUREHA CHEMICAL INDUSTRY CO., LTD. (JP) 2006-08-29 US disclosed
US-20040092556-A1 Nitrogenous compounds and antiviral drugs containing the same KUREHA CORPORATION (JP) 2004-05-13 US disclosed
EP-1273571-A1 NITROGENOUS COMPOUNDS AND ANTIVIRAL DRUGS CONTAINING THE SAME Kureha Chemical Industry Co., Ltd. (JP) 2003-01-08 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-20040092556-A1 Nitrogenous compounds and antiviral drugs containing the same NSUN2, ZC3HAV1L, PNP CXCR4 2185/4885HDAC1 651/4885HDAC6 3064/4885

“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.