Sugi Predict

Sugi Predict / Compounds / SCHEMBL2084400

SCHEMBL2084400

SCHEMBL2084400

Cc1cnc(CC(NCCCCNC(=O)c2nc3ccccc3[nH]2)c2nccc3ccccc23)c(C)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SLC40A1 Q9NP59 1/20 0.40
▸ HDAC2 Q92769 4/20 0.37
▸ HDAC3 O15379 3/20 0.37
▸ HDAC1 Q13547 3/20 0.37
▸ DRD2 P14416 1/20 0.36
▸ DRD3 P35462 1/20 0.36
▸ IDO1 P14902 1/20 0.35
▸ KCNH2 Q12809 1/20 0.35
▸ USP30 Q70CQ3 1/20 0.34
▸ PDE10A Q9Y233 2/20 0.34
▸ SMN1; SMN2 Q16637 2/20 0.34
▸ PKM P14618 1/20 0.34
▸ MEN1 O00255 2/20 0.33
▸ KMT2A Q03164 2/20 0.33
▸ KDM4E B2RXH2 2/20 0.33
▸ ATM Q13315 1/20 0.33
▸ NPC1 O15118 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ HPGD P15428 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
SCHEMBL2084355 0.83 PRMT5 (0.36) KMT2AATMNPC1RAB9A
SCHEMBL2084402 0.81 SLC40A1 (0.41) SLC40A1HDAC2HDAC3HDAC1DRD2
SCHEMBL2085673 0.78 CXCR4 (0.33) HDAC2HDAC1KMT2ANPC1RAB9A
SCHEMBL2084498 0.76 — —
SCHEMBL2085959 0.74 GBA1 (0.34) KMT2ANPC1RAB9AACHE
SCHEMBL2084038 0.73 SMN1; SMN2 (0.38) SMN1; SMN2KDM4EALDH1A1TDP1LMNA
SCHEMBL2085665 0.70 CXCR4 (0.31) —
SCHEMBL2084795 0.69 GBA1 (0.33) KMT2ANPC1RAB9A
SCHEMBL2081861 0.68 BRD4 (0.36) MEN1KMT2A
SCHEMBL28378029 0.67 HDAC3 (0.58) HDAC2HDAC3HDAC1DRD2DRD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 — — US claimed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 — — US claimed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 — — US claimed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 — — US disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 — — US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 — — US disclosed
US-20040209921-A1 CXCR4 chemokine receptor binding comounds ANORMED CORPORATION (CA) 2004-10-21 — — 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 (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-20040209921-A1 CXCR4 chemokine receptor binding comounds CXCR4, CXCR1, CXCR3 SLC40A1 2434/4885HDAC2 2994/4885HDAC3 2013/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 SLC40A1 1604/4885HDAC2 2501/4885HDAC3 1766/4885

“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.