SCHEMBL6017943

SCHEMBL6017943

C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNCc2ccccn2)nc1)c1cccc2ccccc12

nearest known ligand 0.67

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 1/20 0.67
EPHX2 P34913 2/20 0.39
BMP1 P13497 2/20 0.39
CASR P41180 1/20 0.38
METAP2 P50579 4/20 0.38
METAP1 P53582 4/20 0.38
ALDH1A1 P00352 1/20 0.37
NPY1R P25929 1/20 0.36
FNTA P49354 1/20 0.36
FNTB P49356 1/20 0.36
PGGT1B P53609 1/20 0.36
TRPV1 Q8NER1 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
HDAC3 O15379 1/20 0.35
CYP2C9 P11712 1/20 0.35
HDAC1 Q13547 1/20 0.35
HDAC6 Q9UBN7 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
SCHEMBL4076464 0.92 CXCR4 (0.78) CXCR4EPHX2BMP1CASRMETAP2
SCHEMBL6017976 0.87 CXCR4 (0.61) CXCR4EPHX2BMP1METAP2METAP1
SCHEMBL29580087 0.80 CXCR4 (1.00) CXCR4NPY1R
SCHEMBL6652983 0.78 CXCR4 (0.70) CXCR4EPHX2BMP1CASRMETAP2
SCHEMBL6652769 0.78 CXCR4 (0.74) CXCR4EPHX2CASRMETAP2METAP1
SCHEMBL6656486 0.77 CXCR4 (0.74) CXCR4EPHX2CASRMETAP2METAP1
SCHEMBL6654961 0.77 CXCR4 (0.74) CXCR4EPHX2CASRMETAP2METAP1
SCHEMBL6656081 0.77 CXCR4 (0.74) CXCR4EPHX2CASRMETAP2METAP1
SCHEMBL6658566 0.77 CXCR4 (0.71) CXCR4EPHX2CASRMETAP2METAP1
SCHEMBL6653580 0.76 CXCR4 (0.72) CXCR4CASRMETAP2METAP1ALDH1A1

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 4 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-20040157818-A1 Cxcr4-antagonistic drugs composed of nitrogen-containing compound KUREHA CORPORATION (JP) 2004-08-12 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 (2 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 2185/4885EPHX2 3438/4885BMP1 120/4885
US-20040157818-A1 Cxcr4-antagonistic drugs composed of nitrogen-containing compound CXCR4, CXCR1, CXCR2 CXCR4 1/4885EPHX2 2096/4885BMP1 194/4885

“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.