SCHEMBL4786868

SCHEMBL4786868

O=S(=O)(c1ccc(CNCc2ccccn2)cc1)N(Cc1ccccc1)Cc1nc2ccccc2[nH]1

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 3/20 0.54
CXCR3 P49682 9/20 0.50
KCNA5 P22460 1/20 0.49
TSHR P16473 2/20 0.48
ALDH1A1 P00352 2/20 0.48
LMNA P02545 1/20 0.48
KMT2A Q03164 2/20 0.46
MEN1 O00255 1/20 0.44
PDE4A P27815 1/20 0.44
PDE4B Q07343 1/20 0.44
PDE4C Q08493 1/20 0.44
PDE4D Q08499 1/20 0.44
POLB P06746 1/20 0.42
SLC40A1 Q9NP59 1/20 0.41

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
SCHEMBL4916980 0.94 KMT2A (0.53) CXCR4CXCR3KCNA5TSHRALDH1A1
SCHEMBL4913474 0.91 ALDH1A1 (0.55) CXCR3TSHRALDH1A1LMNAKMT2A
SCHEMBL4924546 0.86 CXCR3 (0.64) CXCR3KCNA5TSHRALDH1A1LMNA
SCHEMBL4922749 0.86 CXCR3 (0.47) CXCR4CXCR3KCNA5ALDH1A1LMNA
SCHEMBL4926200 0.84 KCNA5 (0.45) CXCR4CXCR3KCNA5TSHRALDH1A1
SCHEMBL4922150 0.83 CXCR4 (0.49) CXCR4SLC40A1
SCHEMBL4922140 0.83 CXCR4 (0.49) CXCR4SLC40A1
SCHEMBL4921023 0.81 CXCR4 (0.50) CXCR4KMT2AMEN1POLBSLC40A1
SCHEMBL14025440 0.80 ALDH1A1 (0.56) CXCR4TSHRALDH1A1LMNAKMT2A
SCHEMBL13909540 0.80 CXCR4 (0.58) CXCR4ALDH1A1LMNAKMT2ASLC40A1

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080261978-A1 treating or preventing HIV infections, and in treating proliferative disorders such as inhibiting the metastasis of various cancers; 1-(4-((pyridin-2-ylmethylamino)methyl)benzyl)-3-phenylurea METASTATIX, INC. 2008-10-23 US disclosed
US-20080261978-A1 treating or preventing HIV infections, and in treating proliferative disorders such as inhibiting the metastasis of various cancers; 1-(4-((pyridin-2-ylmethylamino)methyl)benzyl)-3-phenylurea METASTATIX, INC. 2008-10-23 US disclosed
US-20080261978-A1 treating or preventing HIV infections, and in treating proliferative disorders such as inhibiting the metastasis of various cancers; 1-(4-((pyridin-2-ylmethylamino)methyl)benzyl)-3-phenylurea METASTATIX, INC. 2008-10-23 US disclosed
WO-2008109154-A1 CHEMOKINE RECEPTOR MODULATORS ALTIRIS THERAPEUTICS, INC. (US) 2008-09-12 WO disclosed
WO-2008109154-A1 CHEMOKINE RECEPTOR MODULATORS ALTIRIS THERAPEUTICS, INC. (US) 2008-09-12 WO 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-20080261978-A1 treating or preventing HIV infections, and in treating proliferative disorders such as inhibiting the metastasis of various cancers; 1-(4-((pyridin-2-ylmethylamino)methyl)benzyl)-3-phenylurea MKI67, CCNI, CDKN1A CXCR4 242/4885CXCR3 248/4885KCNA5 4120/4885

“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.