SCHEMBL3971700

SCHEMBL3971700

O=P(O)(O)CCN1CCN2CCN(CC1)CCN(CCP(=O)(O)O)CC2

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ENPP1 P22413 1/20 0.38
TYMS P04818 1/20 0.38
GRIN2D O15399 3/20 0.35
GRIN3B O60391 3/20 0.35
GRIN1 Q05586 3/20 0.35
GRIN2A Q12879 3/20 0.35
GRIN2B Q13224 3/20 0.35
GRIN2C Q14957 3/20 0.35
GRIN3A Q8TCU5 3/20 0.35
ALDH1A1 P00352 1/20 0.35
CA12 O43570 2/20 0.34
CA1 P00915 2/20 0.34
CA2 P00918 2/20 0.34
CA9 Q16790 2/20 0.34
THRB P10828 2/20 0.34
CYP1A2 P05177 1/20 0.34
ALOX15 P16050 1/20 0.34
CYP2C19 P33261 1/20 0.34
HSD17B10 Q99714 1/20 0.34
LMNA P02545 1/20 0.34

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
SCHEMBL3975041 0.93 TYMS (0.43) ENPP1TYMSGRIN2DGRIN3BGRIN1
SCHEMBL3969202 0.93 TYMS (0.43) ENPP1TYMSGRIN2DGRIN3BGRIN1
SCHEMBL24625962 0.84 MAPT (0.41) ENPP1TYMSGRIN2DGRIN3BGRIN1
SCHEMBL18161710 0.82 LPAR3 (0.41) ENPP1
Hydrochloric Acid SCHEMBL25311139 0.79 MAPT (0.52) ALDH1A1CA12CA1CA2CA9
SCHEMBL7449088 0.77 ANPEP (0.51) ENPP1GRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL7453682 0.77 ENPP1 (0.37) ENPP1TYMSGRIN2DGRIN3BGRIN1
SCHEMBL13992928 0.76 ANPEP (0.50) ENPP1GRIN2DGRIN3BGRIN1GRIN2A
SCHEMBL4877395 0.76 GRIN2D (0.39) ENPP1TYMSGRIN2DGRIN3BGRIN1
SCHEMBL11337495 0.76 KDM4E (0.52) ALDH1A1CA12CA1CA2CA9

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5874573-A Compounds with chelation affinity and selectivity for first transition series elements: use in medical therapy CONCAT, INC. (US) 1999-02-23 US claimed
EP-1689384-A4 COMPLEXES OF CYCLIC POLYAZA CHELATORS WITH CATIONS OF ALKALINE EARTH METALS FOR ENHANCED BIOLOGICAL ACTIVITY CONCAT LP (US) 2009-05-06 EP disclosed
EP-2011501-A1 Compounds with chelation affinity and selectivity for first transition series elements and their use Chelator LLC (US) 2009-01-07 EP disclosed
EP-1261349-B1 COMPOUNDS WITH CHELATION AFFINITY AND SELECTIVITY FOR FIRST TRANSITION SERIES ELEMENTS AND THEIR USE CHELATOR LLC (US) 2008-09-03 EP disclosed
EP-1689384-A1 COMPLEXES OF CYCLIC POLYAZA CHELATORS WITH CATIONS OF ALKALINE EARTH METALS FOR ENHANCED BIOLOGICAL ACTIVITY Concat LP (US) 2006-08-16 EP disclosed
WO-2005053674-A1 COMPLEXES OF CYCLIC POLYAZA CHELATORS WITH CATIONS OF ALKALINE EARTH METALS FOR ENHANCED BIOLOGICAL ACTIVITY CONCAT LP (US) 2005-06-16 WO disclosed
US-20050112066-A1 Complexes of cyclic polyaza chelators with cations of alkaline earth metals for enhanced biological activity CONCAT LP, A CALIFORNIA LIMITED PARTNERSHIP (US) 2005-05-26 US disclosed
US-6881732-B2 Neuroprotection and cardioprotection afforded by chelators with high affinity and specificity for cations of first transition series elements CHELATOR LLC (US) 2005-04-19 US disclosed
EP-1261349-A4 COMPOUNDS WITH CHELATION AFFINITY AND SELECTIVITY FOR FIRST TRANSITION SERIES ELEMENTS AND THEIR USE CHELATOR LLC (US) 2004-09-01 EP disclosed
EP-1382332-A1 Method for inhibiting bacterial or fungal growth using a polyamine derivative as complexing agent Chelator LLC (US) 2004-01-21 EP disclosed
US-6469162-B1 SUCH COMPOUNDS INHIBIT MAMMALIAN, BACTERIAL, AND FUNGAL CELL REPLICATION AND ARE USEFUL IN THE TREATMENT OF NEOPLASIA, INFECTION, INFLAMMATION, IMMUNE REPONSE, AND IN TERMINATION OF PREGNANCY CONCAT, LTD. 2002-10-22 US disclosed
US-6387891-B2 COMPOUNDS WITH CHELATION AFFINITY AND SELECTIVITY FOR FIRST TRANSITION SERIES ELEMENTS AND THEIR USE IN COSMETICS AND PERSONAL CARE PRODUCTS, INHIBITION OF METALLOENZYMES, AND INHIBITION OF REPERFUSION INJURY CONCAT, LTD. 2002-05-14 US disclosed
US-20010041170-A1 Compounds with chelation affinity and selectivity for first transition series elements and their use in cosmetics and personal care products, inhibition of metalloenzymes, and inhibition of reperfusion injury CHELATOR LLC 2001-11-15 US disclosed
WO-2001062262-A1 COMPOUNDS WITH CHELATION AFFINITY AND SELECTIVITY FOR FIRST TRANSITION SERIES ELEMENTS AND THEIR USE CONCAT, LTD. (US) 2001-08-30 WO disclosed
US-6264966-B1 DEODORANTS; THERAPY FOR ORAL DISEASES CONCAT, LTD. 2001-07-24 US disclosed
US-6165996-A Compounds with chelation affinity selectivity for first transition series elements: use in medical therapy and diagnosis CONCAT, INC. (US) 2000-12-26 US disclosed
EP-0955044-A2 Method of inhibiting bacterial or fungal growth using a complexing agent CONCAT LTD. (US) 1999-11-10 EP disclosed
EP-0841951-A2 COMPOUNDS WITH CHELATION AFFINITY AND SELECTIVITY FOR FIRST TRANSITION SERIES ELEMENTS, AND THEIR USE IN MEDICAL THERAPY AND DIAGNOSIS CONCAT LTD. (US) 1998-05-20 EP disclosed
WO-1997001360-A9 COMPOUNDS WITH CHELATION AFFINITY AND SELECTIVITY FOR FIRST TRANSITION SERIES ELEMENTS AND THEIR USE IN MEDICAL THERAPY AND DIAGNOSIS 1997-07-17 WO disclosed
WO-1997001360-A2 COMPOUNDS WITH CHELATION AFFINITY AND SELECTIVITY FOR FIRST TRANSITION SERIES ELEMENTS AND THEIR USE IN MEDICAL THERAPY AND DIAGNOSIS CONCAT, LTD. (US) 1997-01-16 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 (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-20010041170-A1 Compounds with chelation affinity and selectivity for first transition series elements and their use in cosmetics and personal care products, inhibition of metalloenzymes, and inhibition of reperfusion injury MPO, LPO, SOD1 ENPP1 1473/4885TYMS 1955/4885GRIN2D 1259/4885
US-20050112066-A1 Complexes of cyclic polyaza chelators with cations of alkaline earth metals for enhanced biological activity SLC39A14, CHIA, CA2 ENPP1 357/4885TYMS 3962/4885GRIN2D 3206/4885

“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.