SCHEMBL2693531

SCHEMBL2693531

COc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PDE4D Q08499 20/20 1.00
SLC6A2 P23975 3/20 1.00
PDE4B Q07343 10/20 0.68
PDE4A P27815 9/20 0.68
PDE4C Q08493 9/20 0.68
PDE3B Q13370 1/20 0.64
PDE3A Q14432 1/20 0.64
SLC6A4 P31645 1/20 0.59
SLC6A3 Q01959 1/20 0.59

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
SCHEMBL6484725 1.00 PDE4D (1.00) PDE4DSLC6A2PDE4BPDE4APDE4C
SCHEMBL6477605 1.00 PDE4D (1.00) PDE4DSLC6A2PDE4BPDE4APDE4C
SCHEMBL6477606 1.00 PDE4D (1.00) PDE4DSLC6A2PDE4BPDE4APDE4C
SCHEMBL14949243 1.00 PDE4D (1.00) PDE4DSLC6A2PDE4BPDE4APDE4C
SCHEMBL6478369 0.99 PDE4D (0.98) PDE4DSLC6A2PDE4BPDE4APDE4C
SCHEMBL6478371 0.99 PDE4D (0.98) PDE4DSLC6A2PDE4BPDE4APDE4C
SCHEMBL7145709 0.91 PDE4D (0.83) PDE4DSLC6A2PDE4BPDE4APDE4C
SCHEMBL7140290 0.91 PDE4D (0.83) PDE4DSLC6A2PDE4BPDE4APDE4C
SCHEMBL7140287 0.91 PDE4D (0.83) PDE4DSLC6A2PDE4BPDE4APDE4C
SCHEMBL7145708 0.91 PDE4D (0.83) PDE4DSLC6A2PDE4BPDE4APDE4C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130123253-A1 MODULATORS OF CENTRAL NERVOUS SYSTEM NEUROTRANSMITTERS HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2013-05-16 US disclosed
US-20130123253-A1 MODULATORS OF CENTRAL NERVOUS SYSTEM NEUROTRANSMITTERS HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2013-05-16 US disclosed
US-8168635-B2 2-(aminomethyl)-5-phenyltetrahydrofuran; 4-(3,4-Dimethoxyphenyl)-2-[5-(2-{5-[2-(5-fluoro-2-methoxyphenyl)-ethyl]-tetrahydrofuran-2-yl}-ethylamino)-pentyl]-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one; dual inhibitor of serotonin reuptake and phosphodiesterase 4 (PDE4) enzyme activity HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2012-05-01 US disclosed
US-8168635-B2 2-(aminomethyl)-5-phenyltetrahydrofuran; 4-(3,4-Dimethoxyphenyl)-2-[5-(2-{5-[2-(5-fluoro-2-methoxyphenyl)-ethyl]-tetrahydrofuran-2-yl}-ethylamino)-pentyl]-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one; dual inhibitor of serotonin reuptake and phosphodiesterase 4 (PDE4) enzyme activity HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2012-05-01 US disclosed
US-20080261967-A1 Modulators of Central Nervous System Neurotransmitters HUMAN BIOMOLECULAR RESEARCH INSTITUTE 2008-10-23 US disclosed
US-20080261967-A1 Modulators of Central Nervous System Neurotransmitters HUMAN BIOMOLECULAR RESEARCH INSTITUTE 2008-10-23 US disclosed
EP-1771435-A4 MODULATORS OF CENTRAL NERVOUS SYSTEM NEUROTRANSMITTERS HUMAN BIOMOLECULAR RES INST (US) 2008-02-13 EP disclosed
EP-1771435-A2 MODULATORS OF CENTRAL NERVOUS SYSTEM NEUROTRANSMITTERS Human Biomolecular Research Institute (US) 2007-04-11 EP disclosed
WO-2006025920-A2 MODULATORS OF CENTRAL NERVOUS SYSTEM NEUROTRANSMITTERS HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2006-03-09 WO disclosed
US-6933296-B2 Compounds effective as β2-adrenoreceptor agonists as well as PDE4-inhibitors ALTANA PHARMA B.V. (NL) 2005-08-23 US disclosed
US-20030195215-A1 Compounds effective as beta-2 adrenoreceptor agonists as well pde4-inhibitors ALTANA PHARMA B.V. (NL) 2003-10-16 US disclosed
EP-1296956-A1 COMPOUNDS EFFECTIVE AS BETA-2-ADRENORECEPTOR AGONISTS AS WELL AS PDE4-INHIBITORS ALTANA Pharma AG (DE) 2003-04-02 EP disclosed
WO-2001094319-A1 COMPOUNDS EFFECTIVE AS BETA-2-ADRENORECEPTOR AGONISTS AS WELL AS PDE4-INHIBITORS ALTANA PHARMA AG (DE) 2001-12-13 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-20080261967-A1 Modulators of Central Nervous System Neurotransmitters GAP43, SLC18A2, CHRNA6 PDE4D 571/4885SLC6A2 47/4885PDE4B 488/4885
US-20130123253-A1 MODULATORS OF CENTRAL NERVOUS SYSTEM NEUROTRANSMITTERS GAP43, SLC18A2, CHRNA6 PDE4D 571/4885SLC6A2 47/4885PDE4B 488/4885
US-20030195215-A1 Compounds effective as beta-2 adrenoreceptor agonists as well pde4-inhibitors ADRB1, ADRB2, ADRA1D PDE4D 19/4885SLC6A2 890/4885PDE4B 11/4885

“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.