SCHEMBL6018435

SCHEMBL6018435

O=C(N[C@@H](CCCNC1CCCc2cccnc21)C(=O)O)c1ccc(CNCc2ccccn2)nc1

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 2/20 0.47
HDAC6 Q9UBN7 2/20 0.47
ITGAV P06756 4/20 0.39
ITGB3 P05106 1/20 0.39
CXCR4 P61073 10/20 0.39
CYP3A4 P08684 3/20 0.37
CYP2D6 P10635 3/20 0.37
ITGB6 P18564 3/20 0.37
SLC40A1 Q9NP59 1/20 0.36
ALDH1A1 P00352 1/20 0.35
TAOK1 Q7L7X3 1/20 0.35
TAOK3 Q9H2K8 1/20 0.35

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
SCHEMBL6019179 0.92 HDAC1 (0.55) HDAC1HDAC6ITGAVITGB3CXCR4
SCHEMBL6018210 0.91 CXCR4 (0.39) HDAC1HDAC6ITGAVITGB3CXCR4
SCHEMBL7024499 0.90 HDAC1 (0.42) HDAC1HDAC6ITGAVITGB3CXCR4
SCHEMBL6018159 0.85 HDAC1 (0.41) HDAC1HDAC6ITGAVITGB3CXCR4
SCHEMBL6018125 0.84 HDAC1 (0.40) HDAC1HDAC6ITGAVCXCR4CYP3A4
SCHEMBL6018202 0.84 CXCR4 (0.47) HDAC1HDAC6ITGAVITGB3CXCR4
SCHEMBL6018478 0.82 CXCR4 (0.36) HDAC1HDAC6ITGAVCXCR4CYP3A4
SCHEMBL6018557 0.81 HDAC1 (0.43) HDAC1HDAC6ITGAVITGB3CXCR4
SCHEMBL6681763 0.81 HDAC1 (0.45) HDAC1HDAC6CXCR4CYP3A4CYP2D6
SCHEMBL6018137 0.80 HDAC1 (0.53) HDAC1HDAC6ITGAVITGB3CXCR4

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 HDAC1 651/4885HDAC6 3064/4885ITGAV 4452/4885

“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.