lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)c1
InChIKey: ZFQFDCSTGATGQP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.35, ALogP 3.69, HBA 5, HBD 4, PSA 108.72, QED 0.33
Compound (SMILES): O=C(NCCCNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12)C1CCC1
InChIKey: HYCRTUWVJJGNKA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.52, ALogP 4.97, HBA 6, HBD 3, PSA 95.17, QED 0.29
Compound (SMILES): NC(=O)c1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCCNC(=O)C1CCC1
InChIKey: IUDBEIQBJIEKNX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.65, ALogP 3.31, HBA 7, HBD 4, PSA 138.26, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=O)cnc3[nH]2)cc1
InChIKey: XHNAYNYWJBNROG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.52, ALogP 2.84, HBA 6, HBD 4, PSA 135.02, QED 0.38
Compound (SMILES): COc1ccccc1-c1nc2c(NCC(O)CNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: QKAVQJBBCRMGMX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 474.36, ALogP 3.09, HBA 6, HBD 4, PSA 112.16, QED 0.4
Compound (SMILES): COc1ccc(F)cc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: RWFVTYXPQZEJCN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 476.35, ALogP 4.25, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): COc1cc(F)ccc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: RYGAYBGVUQJRJA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 476.35, ALogP 4.25, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1
InChIKey: VJJMIHLDIPOSDI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 311.77, ALogP 4.85, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): Nc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: JSPXITPXMRLRIW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by manual whole cell patch clamp assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.75, ALogP 3.64, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: XXQSOIJXIKSRGX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1nccc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: QXBHEAFYUAPEIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Cc1cncc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: FJJHRLCGQGECLA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.4, ALogP 2.66, HBA 3, HBD 2, PSA 69.08, QED 0.91
Compound (SMILES): CN1C(=N)N[C@@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O
InChIKey: SZDQNTKTWBPIBH-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.81, ALogP 3, HBA 3, HBD 2, PSA 69.08, QED 0.9
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1
InChIKey: LRYKHTDVFXMHEH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.44, ALogP 3.6, HBA 3, HBD 2, PSA 65.42, QED 0.74
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O
InChIKey: PNSQCPQDRVOKMA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 2.99, HBA 3, HBD 2, PSA 69.08, QED 0.77
Compound (SMILES): COc1cccc(-c2cccc([C@@]3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1
InChIKey: LRYKHTDVFXMHEH-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.44, ALogP 3.6, HBA 3, HBD 2, PSA 65.42, QED 0.74
Compound (SMILES): CN1C(=N)N[C@](c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O
InChIKey: PNSQCPQDRVOKMA-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.4, ALogP 2.99, HBA 3, HBD 2, PSA 69.08, QED 0.77
Compound (SMILES): CN1C(=N)NC(C)(c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIKey: NOHPEKSBDPSXOM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 313.79, ALogP 3.22, HBA 2, HBD 2, PSA 56.19, QED 0.89
Compound (SMILES): CCC1(c2cccc(-c3cccc(Cl)c3)c2)NC(=N)N(C)C1=O
InChIKey: JDGYHXLXMUDRKO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 327.82, ALogP 3.61, HBA 2, HBD 2, PSA 56.19, QED 0.9
Compound (SMILES): CC(C)C1(c2cccc(-c3cccc(Cl)c3)c2)NC(=N)N(C)C1=O
InChIKey: VWORSAPPCITGHN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 341.84, ALogP 3.85, HBA 2, HBD 2, PSA 56.19, QED 0.89
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C1=O
InChIKey: BMNNJCHHHVKNJT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 339.83, ALogP 3.61, HBA 2, HBD 2, PSA 56.19, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CCC2)C1=O
InChIKey: VZGLDYSDFDRZHL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.85, ALogP 4, HBA 2, HBD 2, PSA 56.19, QED 0.88
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CCCC2)C1=O
InChIKey: TYMVGXIPQGTWEX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 367.88, ALogP 4.39, HBA 2, HBD 2, PSA 56.19, QED 0.84
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CCCCC2)C1=O
InChIKey: KQNHFKXHVNOELI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.91, ALogP 4.78, HBA 2, HBD 2, PSA 56.19, QED 0.8
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2(C)CC2)C1=O
InChIKey: JIJODFBAJRFDGM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.85, ALogP 4, HBA 2, HBD 2, PSA 56.19, QED 0.88
Compound (SMILES): CN1C(=N)NC(CC2CC2)(c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIKey: PKPHSCAXKJAHAV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 353.85, ALogP 4, HBA 2, HBD 2, PSA 56.19, QED 0.87
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(c2ccccn2)C1=O
InChIKey: GEFNKCOBIWZLQI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 376.85, ALogP 3.64, HBA 3, HBD 2, PSA 69.08, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cccnc2)(c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIKey: PNFYDRRJPSSMRN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 376.85, ALogP 3.64, HBA 3, HBD 2, PSA 69.08, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cncnc2)(c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIKey: IVSABKDCMZRDBN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 377.84, ALogP 3.04, HBA 4, HBD 2, PSA 81.97, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(c2ncccn2)C1=O
InChIKey: HMRWGTILKDLNSD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.84, ALogP 3.04, HBA 4, HBD 2, PSA 81.97, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(c2nccs2)C1=O
InChIKey: FGZNPKRHPSRWAL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.88, ALogP 3.7, HBA 4, HBD 2, PSA 69.08, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)(C2CC2)C1=O
InChIKey: JOMOYZHFIMBZBT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.27, ALogP 4.26, HBA 2, HBD 2, PSA 56.19, QED 0.84
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: NCNMSGOJBLVCOM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 335.41, ALogP 2.96, HBA 3, HBD 2, PSA 65.42, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)C1=O
InChIKey: RCSWOKAWDNQMMD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 330.39, ALogP 2.83, HBA 3, HBD 2, PSA 79.98, QED 0.91
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccnc3)c2)(C2CC2)C1=O
InChIKey: WPHFNWNNCCSZJG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 306.37, ALogP 2.35, HBA 3, HBD 2, PSA 69.08, QED 0.91
Compound (SMILES): COc1cncc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: VBEPQYVSCSCKOC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 2.36, HBA 4, HBD 2, PSA 78.31, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cncc(C#N)c3)c2)(C2CC2)C1=O
InChIKey: YNHHKAKPUCUXLP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.38, ALogP 2.22, HBA 4, HBD 2, PSA 92.87, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cncc(F)c3)c2)(C2CC2)C1=O
InChIKey: SYCWNJCJKWUGNM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.36, ALogP 2.49, HBA 3, HBD 2, PSA 69.08, QED 0.91
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1
InChIKey: UKTNDHDKOFVMKY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.77, ALogP 4.85, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: CQNLZLUWQRHCES-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): CN(c1ccc(Cl)cc1)c1ccc(Nc2nccc(N)n2)cc1
InChIKey: WVWFBDNEALDWKB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 325.8, ALogP 4.22, HBA 5, HBD 2, PSA 67.07, QED 0.75
Compound (SMILES): Cc1cc(Nc2nccc(N)n2)ccc1Oc1ccc(Cl)cc1
InChIKey: UBFIQTSBRZABKM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.79, ALogP 4.56, HBA 5, HBD 2, PSA 73.06, QED 0.74
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3cccc(Cl)c3)cc2)n1
InChIKey: GXLQUCURFBINPN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccccc3Cl)cc2)n1
InChIKey: MRPYQYRDAONMAU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: CSMDEJLWCPVNEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 296.31, ALogP 3.73, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIKey: QRJDTECPLGOOBM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 292.34, ALogP 3.9, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(C4CC4)cc3)cc2)n1
InChIKey: GIQYVHZISTVSOH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.38, ALogP 4.47, HBA 5, HBD 2, PSA 73.06, QED 0.73
Compound (SMILES): N#Cc1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIKey: RIZAVMPJLRUDKF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.33, ALogP 3.47, HBA 6, HBD 2, PSA 96.85, QED 0.77
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIKey: UYHQZAYRYVKPCY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 346.31, ALogP 4.61, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: VFBZQFVDFIBXGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.31, ALogP 4.49, HBA 6, HBD 2, PSA 82.29, QED 0.7
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIKey: VUMYRGFVDHGXHW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 278.32, ALogP 3.59, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: RRCQMMXZKUITON-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.31, ALogP 3.73, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3cncc(N)n3)cc2)cc1
InChIKey: RGEBGRLYAPVJLZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 292.34, ALogP 3.9, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(C4CC4)cc3)cc2)n1
InChIKey: ABYINJFKAFRKKD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.38, ALogP 4.47, HBA 5, HBD 2, PSA 73.06, QED 0.73
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIKey: PMMALHFQLZXMOO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 346.31, ALogP 4.61, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: YBPKUYHMTYRITD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by manual whole cell patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.31, ALogP 4.49, HBA 6, HBD 2, PSA 82.29, QED 0.7
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O
InChIKey: SZDQNTKTWBPIBH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.81, ALogP 3, HBA 3, HBD 2, PSA 69.08, QED 0.9
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: HORHMTMHXZJNQJ-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 344.42, ALogP 2.72, HBA 3, HBD 2, PSA 69.08, QED 0.84
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccco3)cc2)CC2CCC1O2
InChIKey: QOWAEFJRYGURMT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 310.35, ALogP 3.82, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3cccs3)cc2)CC2CCC1O2
InChIKey: DHGOPWYNAIGSII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 326.42, ALogP 4.29, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3cccn3C)cc2)CC2CCC1O2
InChIKey: PGZFTWRXWCVBCF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.39, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3nccs3)cc2)CC2CCC1O2
InChIKey: OBDQYTHBVATJAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.4, ALogP 3.69, HBA 5, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2cccc(-c3ccco3)c2)CC2CCC1O2
InChIKey: TUQGADGEWNEWII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 310.35, ALogP 3.82, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2cccc(-c3cccs3)c2)CC2CCC1O2
InChIKey: PSBDCZZMKYJTOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.42, ALogP 4.29, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2cccc(-c3cccn3C)c2)CC2CCC1O2
InChIKey: OIPFYRVEIJOREG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 323.39, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2cccc(-c3nccs3)c2)CC2CCC1O2
InChIKey: DWPZMURPWZHSTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.4, ALogP 3.69, HBA 5, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2cnc(-c3cccc(Br)c3)s2)CC2CCC1O2
InChIKey: JZUOHICLNJQBTJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.3, ALogP 4.45, HBA 5, HBD 0, PSA 48.42, QED 0.71
Compound (SMILES): COC(=O)C1=C(c2cc3ccccc3o2)CC2CCC1O2
InChIKey: LCUHMFPPMNYKDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 0, PSA 48.67, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2nc3ccccc3o2)CC2CCC1O2
InChIKey: JHGBEMIRZAHFKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 285.3, ALogP 2.71, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2nc3ccccc3s2)CC2CCC1O2
InChIKey: OBYJJYCAMUYQRV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 301.37, ALogP 3.17, HBA 5, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): COC(=O)C1=C(c2cc3ccccc3s2)CC2CCC1O2
InChIKey: SOIKHMSXRURTFX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 300.38, ALogP 3.78, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2cc3ccccc3[nH]2)CC2CCC1O2
InChIKey: NGQDNGWLIHIVFJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 283.33, ALogP 3.05, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): COC(=O)C1=C(c2cccs2)CC2CCC1O2
InChIKey: RQDKDYRGZLTUMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 250.32, ALogP 2.63, HBA 4, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccco2)CC2CCC1O2
InChIKey: NPIGZCKXEPXDPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 234.25, ALogP 2.16, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2cccn2C)CC2CCC1O2
InChIKey: HDQQOCQTLVPRHR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 247.29, ALogP 1.9, HBA 4, HBD 0, PSA 40.46, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2nccs2)CC2CCC1O2
InChIKey: NBWNRWXBZFXLJY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 251.31, ALogP 2.02, HBA 5, HBD 0, PSA 48.42, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)o2)CC2CCC1O2
InChIKey: PDIDAKJNGBZUJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 310.35, ALogP 3.82, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)s2)CC2CCC1O2
InChIKey: ZQVAZFQVPHFFCY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.42, ALogP 4.29, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)n2C)CC2CCC1O2
InChIKey: GRMYHCHFKYUZGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.39, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): O=C1C2=C(CC3CCC2O3)c2cc3ccccc3n21
InChIKey: OZMCGVGCODUDNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 251.28, ALogP 3, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(-c3ccco3)cc1)O2
InChIKey: UKUHBVAGJJSXOV-LSCKAKRGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(-c3cccs3)cc1)O2
InChIKey: LFBAGZZBQAENDV-OQGULXLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 328.43, ALogP 4.24, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(-c3cccn3C)cc1)O2
InChIKey: YOFKXSATJFBEHG-JZRYZNKLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(-c3nccs3)cc1)O2
InChIKey: JIQLOBNPZMPPDO-GRAKBVBRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.42, ALogP 3.63, HBA 5, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccco3)cc1)O2
InChIKey: UKUHBVAGJJSXOV-NRLXWARBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3cccn3C)cc1)O2
InChIKey: YOFKXSATJFBEHG-KXWSQRDISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1cccc(-c3ccco3)c1)O2
InChIKey: SDPLHPFPOCEBDS-LSCKAKRGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1cccc(-c3cccs3)c1)O2
InChIKey: CCRLYNSHUUHLKL-OQGULXLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 328.43, ALogP 4.24, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(-c3cccn3C)c1)O2
InChIKey: HYHKAAKSUZBYDJ-KXWSQRDISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1cccc(-c3nccs3)c1)O2
InChIKey: GICLXVPHVQLGJY-BHDPWAOGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.42, ALogP 3.63, HBA 5, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1cc3ccccc3o1)O2
InChIKey: BYLVESCSSPPPGZ-RLWKDEEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.33, ALogP 3.26, HBA 4, HBD 0, PSA 48.67, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1cc3ccccc3s1)O2
InChIKey: MCODPXUUCUIDSE-UWTNAYQSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.39, ALogP 3.73, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1cc3ccccc3s1)O2
InChIKey: MCODPXUUCUIDSE-AZGFUHLJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.39, ALogP 3.73, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1cc3ccccc3[nH]1)O2
InChIKey: KOKBPPDCKPRXAM-UURUTEADSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.34, ALogP 2.99, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cc3ccccc3[nH]1)O2
InChIKey: KOKBPPDCKPRXAM-OXOOOYADSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 285.34, ALogP 2.99, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1cc3ccccc3[nH]1)O2
InChIKey: KOKBPPDCKPRXAM-RGODHZJXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.34, ALogP 2.99, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1ccc(-c3ccccc3)s1)O2
InChIKey: DGHBKKBHNLJPGA-JEGBIIHOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 328.43, ALogP 4.24, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1ccc(-c3ccccc3)o1)O2
InChIKey: FXAPJVBMDYZGRB-WZTMSUDTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1cccs1)O2
InChIKey: BFJBGRWXGVSGLZ-LCLYSXEGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 252.34, ALogP 2.57, HBA 4, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1cccs1)O2
InChIKey: BFJBGRWXGVSGLZ-WPAICRMJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 252.34, ALogP 2.57, HBA 4, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: AKEOVDDAHTWBGN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.58, ALogP 4.6, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Cc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: MIOOLADVEXMJRX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: JAUQXVXTUFWMRU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.52, ALogP 4.12, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Clc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: KIUVANHMCMVTAT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.97, ALogP 4.63, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccccc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: AQGWWMVNCIWILW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 456.42, ALogP 4.31, HBA 6, HBD 2, PSA 103.27, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: KQYBFXSWGUYESV-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.41, ALogP 4.45, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: CSVBSUUJDQMTLY-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 490.87, ALogP 4.96, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3cccc(F)c3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: QSCJWBXGGNYDSG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 474.41, ALogP 4.45, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3cccc(Cl)c3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: SDBFQRSENCVKLG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 490.87, ALogP 4.96, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccccc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BOLLDKGQXJNMEQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 474.41, ALogP 4.45, HBA 6, HBD 2, PSA 103.27, QED 0.4