SCHEMBL3377807

SCHEMBL3377807

O=C(O)c1ccc(C(=O)O)c(-c2ccccc2[N+](=O)[O-])c1

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CASP6 P55212 1/20 0.54
POLB P06746 1/20 0.52
HCAR3 P49019 4/20 0.50
TSHR P16473 3/20 0.50
LMNA P02545 2/20 0.50
ALDH1A1 P00352 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
MAPT P10636 1/20 0.48
HTT P42858 1/20 0.48
EIF4E P06730 1/20 0.47
AKR1C3 P42330 1/20 0.47
AKR1C2 P52895 1/20 0.47
TTR P02766 1/20 0.46
CDC25B P30305 1/20 0.46

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
SCHEMBL9186578 0.89 CASP6 (0.64) CASP6POLBHCAR3TSHRLMNA
SCHEMBL28512486 0.88 EIF4E (0.56) CASP6POLBHCAR3TSHRLMNA
SCHEMBL27666588 0.86 MAPT (0.51) CASP6HCAR3TSHRLMNAALDH1A1
SCHEMBL6555690 0.85 POLB (0.59) CASP6POLBHCAR3TSHRLMNA
SCHEMBL6555682 0.85 POLB (0.59) CASP6POLBHCAR3TSHRLMNA
Hydrochloric Acid SCHEMBL9784149 0.84 CASP6 (0.62) CASP6POLBHCAR3TSHRLMNA
SCHEMBL4439669 0.84 TSHR (0.59) TSHRLMNAALDH1A1TDP1MAPT
SCHEMBL29120749 0.82 MAPT (0.57) TSHRLMNAALDH1A1TDP1MAPT
SCHEMBL10787725 0.80 TTR (0.58) POLBTSHRALDH1A1TDP1TTR
SCHEMBL9746118 0.79 ALDH1A1 (0.56) TSHRLMNAALDH1A1TDP1MAPT

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
EP-1752455-B1 Chemokine receptor binding heterocyclic compounds ANORMED INC (CA) 2010-11-10 EP disclosed
US-7807694-B2 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION (US) 2010-10-05 US disclosed
EP-1752455-A2 Chemokine receptor binding heterocyclic compounds ANORMED INC. (CA) 2007-02-14 EP disclosed
US-20060252795-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2006-11-09 US disclosed
US-7091217-B2 Chemokine receptor binding heterocyclic compounds ANORMED, INC. (CA) 2006-08-15 US disclosed
EP-1317451-B1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC (CA) 2006-08-09 EP disclosed
US-20040171638-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2004-09-02 US disclosed
US-6734191-B2 PREFERABLY TERTIARY AMINES COMPRISING TETRAHYDROQUINOLINE AND BENZIMIDAZOLE; USE TREATING HUMAN IMMUNODEFICIENCY VIRUS (HIV) AND FELINE IMMUNODEFICIENCY VIRUS (FIV) ANORMED, INC. (CA) 2004-05-11 US disclosed
EP-1317451-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2003-06-11 EP disclosed
US-20030028022-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2003-02-06 US disclosed
WO-2002034745-A1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC. (CA) 2002-05-02 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-20060252795-A1 Chemokine receptor binding heterocyclic compounds CCR5, CXCR3, CCR2 CASP6 3502/4885POLB 2063/4885HCAR3 54/4885
US-20040171638-A1 Chemokine receptor binding heterocyclic compounds CCR5, CXCR3, CCR2 CASP6 3502/4885POLB 2063/4885HCAR3 54/4885
US-20030028022-A1 Chemokine receptor binding heterocyclic compounds CCR5, CXCR3, CCR2 CASP6 3502/4885POLB 2063/4885HCAR3 54/4885

“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.