SCHEMBL3966816

SCHEMBL3966816

O=C(OCc1ccccc1)N1CCN(CCBr)CCN(C(=O)OCc2ccccc2)CC1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.59
KMT2A Q03164 1/20 0.59
NPSR1 Q6W5P4 1/20 0.59
SMN1; SMN2 Q16637 3/20 0.58
NPC1 O15118 2/20 0.58
RAB9A P51151 2/20 0.58
CYP2C19 P33261 1/20 0.56
CA1 P00915 3/20 0.55
CA2 P00918 3/20 0.55
CA7 P43166 3/20 0.55
CA9 Q16790 2/20 0.55
ENPP2 Q13822 1/20 0.53
TNKS O95271 1/20 0.53
PARP1 P09874 1/20 0.53
TNKS2 Q9H2K2 1/20 0.53
PARP2 Q9UGN5 1/20 0.53
SIGMAR1 Q99720 4/20 0.51
TMEM97 Q5BJF2 3/20 0.51
HTR2A P28223 3/20 0.48
OPRM1 P35372 2/20 0.48

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
SCHEMBL4828784 1.00 MEN1 (0.59) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL30239461 0.92 MEN1 (0.57) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL92564 0.87 MEN1 (0.61) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL7393652 0.86 MEN1 (0.76) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL4814264 0.86 MEN1 (0.76) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL379160 0.86 MEN1 (0.76) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL3970912 0.86 MEN1 (0.76) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL5151317 0.86 MEN1 (0.59) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL335166 0.86 MEN1 (0.59) MEN1KMT2ANPSR1SMN1; SMN2NPC1
SCHEMBL553975 0.86 MEN1 (0.59) MEN1KMT2ANPSR1SMN1; SMN2NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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-20040006055-A1 Neuroprotection and cardioprotection afforded by chelators with high affinity and specificity for cations of first transition series elements CONCAT, LTD. A CALIFORNIA LIMITED PARTNERSHIP (US) 2004-01-08 US disclosed
US-6583182-B1 Atomic numbers 21-30 are components of enzymes required for nucleic acid replication; substituted polyaza compounds inhibit cell replication by decreaseing bioavailability of iron or copper CHELATOR LLC 2003-06-24 US disclosed
EP-1261349-A1 COMPOUNDS WITH CHELATION AFFINITY AND SELECTIVITY FOR FIRST TRANSITION SERIES ELEMENTS AND THEIR USE CONCAT, LTD. (US) 2002-12-04 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
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 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-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 (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-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 MEN1 2673/4885KMT2A 3941/4885NPSR1 2142/4885
US-20040006055-A1 Neuroprotection and cardioprotection afforded by chelators with high affinity and specificity for cations of first transition series elements SOD1, SLC39A11, SLC40A1 MEN1 1222/4885KMT2A 2919/4885NPSR1 732/4885
US-20050112066-A1 Complexes of cyclic polyaza chelators with cations of alkaline earth metals for enhanced biological activity SLC39A14, CHIA, CA2 MEN1 2446/4885KMT2A 607/4885NPSR1 3137/4885

“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.