lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV1 subtype B reverse transcriptase M230L mutant by gel-based primer extension assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Inhibition of human strychnine-insensitive glycine receptor alpha 1 expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51576
Assay: Antagonist activity at mouse P2X1 receptor
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 8100.1 nM (pChEMBL 5.090000152587891)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 subtype B reverse transcriptase M230L mutant by filter-based filtration assay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 binding to Cannabinoid receptor 1 in rat brain membranes
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924C3
Assay: Inhibition of NPP1 in Wistar rat C6 cells using [gamma-32P]ATP as substrate pretreated for 30 mins followed by substrate addition and measured after 90 mins by TLC analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 53450 nM (pChEMBL 4.269999980926514)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 subtype B reverse transcriptase by filter-based filtration assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for the Cannabinoid receptor using [3H]CP-55940 as radioligand
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Antagonist activity at rat P2X1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 16241.5 nM (pChEMBL 4.789999961853027)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 (1:1.2) as template/primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase assessed as incorporation of biotin-labeled dUTP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK2 cells assessed as inhibition of cell proliferation by calcein and pheophorbide A efflux assays
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93086
Assay: Antagonist activity against human P2X5R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of MRP2 expressed in MDCK2 cells assessed as cell growth inhibition by calcein and pheophorbide A efflux assays
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK2 cells assessed as cell growth inhibition by calcein and pheophorbide A efflux assays
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK2 cells assessed as cell growth inhibition by calcein and pheophorbide A efflux assays
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 3817.1 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of MRP3 expressed in MDCK2 cells assessed as cell growth inhibition by calcein and pheophorbide A efflux assays
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34