SCHEMBL3310990

SCHEMBL3310990

CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)c1cc[nH]n1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 7/20 0.36
NPC1 O15118 5/20 0.36
SMN1; SMN2 Q16637 3/20 0.36
MEN1 O00255 3/20 0.34
KMT2A Q03164 3/20 0.34
GAA P10253 1/20 0.34
MIF P14174 1/20 0.33
BCHE P06276 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
RECQL P46063 1/20 0.32
ALDH1A1 P00352 1/20 0.32
LMNA P02545 1/20 0.32
MAPT P10636 2/20 0.32
NR1H4 Q96RI1 1/20 0.31
NFKB1 P19838 1/20 0.31
NFKB2 Q00653 1/20 0.31
RELA Q04206 1/20 0.31
HTT P42858 1/20 0.31
AURKA O14965 1/20 0.31
AURKB Q96GD4 1/20 0.31

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
SCHEMBL900423 1.00 RAB9A (0.36) RAB9ANPC1SMN1; SMN2MEN1KMT2A
SCHEMBL19555597 0.80 RAB9A (0.40) RAB9ANPC1SMN1; SMN2MEN1KMT2A
SCHEMBL1939500 0.77 RAB9A (0.36) RAB9ANPC1SMN1; SMN2MEN1KMT2A
SCHEMBL22138861 0.76 MIF (0.39) RAB9ANPC1SMN1; SMN2MEN1KMT2A
SCHEMBL24414259 0.73 MIF (0.47) RAB9ANPC1SMN1; SMN2MEN1KMT2A
SCHEMBL6649744 0.72 MAPT (0.38) RAB9ANPC1SMN1; SMN2MEN1KMT2A
SCHEMBL7985945 0.72 MAPT (0.35) RAB9ANPC1SMN1; SMN2MEN1KMT2A
SCHEMBL7985951 0.72 MAPT (0.35) RAB9ANPC1SMN1; SMN2MEN1KMT2A
SCHEMBL2481016 0.71 GABRG2 (0.42) ALDH1A1LMNA
SCHEMBL22398513 0.71

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100105915-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2010-04-29 US disclosed
US-7629337-B2 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION (US) 2009-12-08 US disclosed
US-7183273-B2 Chemokine receptor binding heterocyclic compounds ANORMED, INC. (CA) 2007-02-27 US disclosed
US-20060264434-A1 Chemokine receptor binding heterocyclic compounds ANORMED INC. (CA) 2006-11-23 US disclosed
EP-1163238-B1 CHEMOKINE RECPETOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC (CA) 2006-05-31 EP disclosed
US-20040235823-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2004-11-25 US disclosed
US-6750348-B1 PROTECTIVE EFFECTS AGAINST INFECTION BY HIV THROUGH BINDING TO CHEMOKINE RECEPTORS, INCLUDING CXCR4 AND CCR5;N-(2-PYRIDINYLMETHYL)-N'-(2-(PHENYLUREIDO)ETHYL)-N'-(5,6,7,8-TETRAHYDRO-8-QUINOLINYL)-1,4-BENZENEDIMETHANAMINE ANORMED, INC. (CA) 2004-06-15 US disclosed
EP-1250324-A1 BIARYL COMPOUNDS, THEIR PREPARATION AND THEIR USE IN THERAPY RiboTargets Limited (GB) 2002-10-23 EP disclosed
EP-1163238-A1 CHEMOKINE RECPETOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2001-12-19 EP disclosed
WO-2001055111-A1 BIARYL COMPOUNDS, THEIR PREPARATION AND THEIR USE IN THERAPY RIBOTARGETS LIMITED (GB) 2001-08-02 WO disclosed
WO-2000056729-A1 CHEMOKINE RECPETOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2000-09-28 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 (3 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-20060264434-A1 Chemokine receptor binding heterocyclic compounds CCR5, CXCR4, CXCR1 RAB9A 2068/4885NPC1 834/4885SMN1; SMN2 3876/4885
US-20100105915-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS CXCR4, CCR5, CXCR3 RAB9A 2117/4885NPC1 851/4885SMN1; SMN2 4819/4885
US-20040235823-A1 Chemokine receptor binding heterocyclic compounds CCR5, CXCR4, CXCR1 RAB9A 2873/4885NPC1 882/4885SMN1; SMN2 3991/4885

“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.