lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 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: 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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 > 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: 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 = 8600 nM (pChEMBL 5.070000171661377)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 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: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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: 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 > 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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) 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: 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 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: 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 > 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: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 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): 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 Activators 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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 recombinant reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [32P]GTP into poly(rA)/oligo(dT) as template primer
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: 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 > 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: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 > 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-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 = 1600 nM (pChEMBL 5.800000190734863)
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 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 > 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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR 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: 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 > 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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 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 HIV1 RT L100I mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: 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 > 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: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of KDM2B (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 > 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: 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 = 161.2 nM (pChEMBL 6.789999961853027)
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 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 > 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: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR 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: 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 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: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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 HIV1 RT Y188L mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: 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 > 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: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 > 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-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 = 13674.8 nM (pChEMBL 4.860000133514404)
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 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 > 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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 22137.5 nM (pChEMBL 4.659999847412109)
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: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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 HIV1 RT E138K mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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: 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 > 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: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 > 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 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 = 7799.9 nM (pChEMBL 5.110000133514404)
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 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 > 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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
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: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX assessed as decrease in oxygen concentration using arachidonic acid as substrate by polarigraphic method with Clark's oxygen electrode
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 HIV1 RT V106A/F227L mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: 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 > 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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer 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): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 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: 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 = 23000.1 nM (pChEMBL 4.639999866485596)
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-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
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 HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
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: 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 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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R 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): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 > 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: 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 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-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 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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization 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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B 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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
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 reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
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: 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 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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay 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): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 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: 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 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: 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 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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 28200 nM (pChEMBL 4.550000190734863)
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 reverse transcriptase F227L/V106A double mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
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: 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 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: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R 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): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 > 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
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: 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 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: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A 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): 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 HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5.38 nM (pChEMBL 8.270000457763672)
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: 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 > 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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 > 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: 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 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: 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 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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 23230 nM (pChEMBL 4.630000114440918)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 14030.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
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 HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 2.35 nM (pChEMBL 8.630000114440918)
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: 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 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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 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: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
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: 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 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: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA 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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
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): 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 HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
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: 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 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 > 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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
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 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 > 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: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB 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: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51