lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CFRIPBAEDXQEHL-KFFALWPESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as [3H]cAMP accumulation after 15 mins by liquid scintillation counting
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 419.83, ALogP 0.12, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)c(Cl)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LSXBLWXYLUIATR-DFIADRNUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as [3H]cAMP accumulation after 15 mins by liquid scintillation counting
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 454.27, ALogP 0.77, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)cc2O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KOQSWWCKKCGJTG-OUBCPRSASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 435.83, ALogP -0.17, HBA 12, HBD 6, PSA 184.16, QED 0.23
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc2ccccc2oc1=O
InChIKey: ACWILSOIBHXDHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of Electrophorus electricus AChE using acetylcholine as substrate by Lineweaver-Burk plot method
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 300.36, ALogP 2.01, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): CCOC(=O)c1cc2ccc(OCCN3CCCCC3)cc2oc1=O
InChIKey: QTQDHWGTTQQNRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of Electrophorus electricus AChE using acetylcholine as substrate by Lineweaver-Burk plot method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 345.4, ALogP 2.83, HBA 6, HBD 0, PSA 68.98, QED 0.59
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(N)cc2)cs1
InChIKey: RUJGVKORXDOSBT-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.35, ALogP 2.47, HBA 4, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC3=NCCS3)cc2)cs1
InChIKey: HCJSGSZYUCJIGN-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.48, ALogP 3.4, HBA 6, HBD 2, PSA 66.38, QED 0.87
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(N)=S)cc2)cs1
InChIKey: CLPWZNLIUBOZRA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 2.54, HBA 4, HBD 3, PSA 80.04, QED 0.74
Compound (SMILES): CSC(=N)Nc1ccc(CCc2csc(NC(C)=O)n2)cc1.I
InChIKey: DMPANQOVUYJHCT-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.47, ALogP 3.6, HBA 5, HBD 3, PSA 77.87, QED 0.58
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC3=NCCN3)cc2)cs1
InChIKey: DGERYLFWNQNCED-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.43, ALogP 2.26, HBA 6, HBD 3, PSA 78.41, QED 0.79
Compound (SMILES): CCNC(=N)Nc1ccc(CCc2csc(NC(C)=O)n2)cc1
InChIKey: FQKMASWZJFWBQY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 331.45, ALogP 2.84, HBA 4, HBD 4, PSA 89.9, QED 0.48
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)NC(C)C)cc2)cs1
InChIKey: MAGISGXUSXDIJE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.47, ALogP 3.23, HBA 4, HBD 4, PSA 89.9, QED 0.48
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N(C)C)cc2)cs1
InChIKey: MDZQBLSEXXPWPP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.45, ALogP 2.79, HBA 4, HBD 3, PSA 81.11, QED 0.58
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1
InChIKey: LMDXCMJWFMSUAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using 5-hydroxytryptamine as substrate after 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 2.19, HBA 4, HBD 4, PSA 103.89, QED 0.5
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC=N)cc2)cs1
InChIKey: VBSRRIQNWQNSAB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 288.38, ALogP 2.91, HBA 4, HBD 3, PSA 77.87, QED 0.56
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(CCN)cc2)cs1
InChIKey: MVESDSWTNCLUPC-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.4, ALogP 2.39, HBA 4, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): CC(=O)Nc1ncc(CCc2ccc(NC(=N)N)cc2)s1.Cl
InChIKey: BSRKMGVPHMNTCE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.39, ALogP 2.19, HBA 4, HBD 4, PSA 103.89, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(CCc2ccc(NC(=N)N)cc2)cc1.Cl
InChIKey: GXVPFDFEEFSJCY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 296.37, ALogP 2.74, HBA 2, HBD 4, PSA 91, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(CCc2ccc(NC(=N)N)cc2)c1.Cl
InChIKey: RKZVBWPRAWJEQT-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 296.37, ALogP 2.74, HBA 2, HBD 4, PSA 91, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1
InChIKey: VIEPSOCNLYRSPX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.45, ALogP 2.83, HBA 4, HBD 4, PSA 103.89, QED 0.48
Compound (SMILES): Cl.N=C(N)Nc1ccc(CCc2csc(NC(=O)c3ccccc3)n2)cc1
InChIKey: YZKAEOTXLYFIAV-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.46, ALogP 3.49, HBA 4, HBD 4, PSA 103.89, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(CCCc2ccc(NC(=N)N)cc2)cs1.Cl
InChIKey: ZHBNEDDXTRSRFM-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 317.42, ALogP 2.58, HBA 4, HBD 4, PSA 103.89, QED 0.49
Compound (SMILES): CC(=O)Nc1nc(Cc2ccc(NC(=N)N)cc2)cs1.Cl
InChIKey: ZHPXEMPZKMQNAG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 289.36, ALogP 2, HBA 4, HBD 4, PSA 103.89, QED 0.51
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(CCNC(=N)N)cc2)cs1.Cl
InChIKey: BSFNBZDWQALBNZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrophotometric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 303.39, ALogP 1.79, HBA 4, HBD 4, PSA 103.89, QED 0.5
Compound (SMILES): CCOC(=O)c1cnn2ccccc12
InChIKey: IDHMFSBXNNIWCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase p66/p51 NNRTI adjacent binding site after 30 mins by fluorescence assay
Measurement: IC50 = 350000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 190.2, ALogP 1.51, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): Oc1ccc(OC(F)(F)F)cc1
InChIKey: WDRJNKMAZMEYOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase knuckles site after 30 mins by fluorescence assay
Measurement: IC50 = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 178.11, ALogP 2.29, HBA 2, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(C(=O)O)cc2)CC1
InChIKey: UCFZVQHKTRSZMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase incoming nucleotide binding site after 30 mins by fluorescence assay
Measurement: IC50 = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 220.27, ALogP 1.14, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): COc1c2ccccc2nc2cc(I)ccc12
InChIKey: GRGKKGLSYZQYGQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.14, ALogP 4, HBA 2, HBD 0, PSA 22.12, QED 0.5
Compound (SMILES): COc1c2ccc(I)cc2nc2ccc(N(C)C)cc12
InChIKey: FJANEWMRUQGDCM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.21, ALogP 4.07, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): COc1ccc2nc3cc(I)ccc3c(OC)c2c1
InChIKey: YTDXPLWVFVEBPQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.17, ALogP 4.01, HBA 3, HBD 0, PSA 31.35, QED 0.51
Compound (SMILES): COc1ccc2nc3cc(I)ccc3c(N)c2c1
InChIKey: FKAJODAXWWSUFB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.16, ALogP 3.58, HBA 3, HBD 1, PSA 48.14, QED 0.54
Compound (SMILES): CNc1c2ccc(I)cc2nc2ccc(OC)cc12
InChIKey: AHOUVZDSUCJSFA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 364.19, ALogP 4.04, HBA 3, HBD 1, PSA 34.15, QED 0.55
Compound (SMILES): COc1ccc2nc3cc(I)ccc3c(N(C)C)c2c1
InChIKey: PMHFLBYKNHMIBV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.21, ALogP 4.07, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(I)cc2nc2ccc(OC)cc12
InChIKey: NMCYSPSPYOBVHL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.42, ALogP 5.92, HBA 4, HBD 1, PSA 37.39, QED 0.3
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc([125I])cc2nc2ccc(OC)cc12
InChIKey: NMCYSPSPYOBVHL-XXFZXMJFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta aggregate (unknown origin) by centrifugation method
Measurement: Kd = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 491.42, ALogP 5.92, HBA 4, HBD 1, PSA 37.39, QED 0.3
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: OMTFCKWAQKHVHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 577.49, ALogP 4.59, HBA 7, HBD 3, PSA 122.55, QED 0.27
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1cccc(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: YCZOPYLLVPGEAR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.05, ALogP 3.93, HBA 7, HBD 3, PSA 122.55, QED 0.29
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1cccc(Cl)c1Cl)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: WFJJVVGJDCQSNA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 577.49, ALogP 4.59, HBA 7, HBD 3, PSA 122.55, QED 0.27
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(C)c(F)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: ZHUACRFGHOXTJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 540.62, ALogP 3.73, HBA 7, HBD 3, PSA 122.55, QED 0.3
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3ccccc32)c1
InChIKey: KMPWTLMBZMLPFZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475, ALogP 4.24, HBA 6, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O
InChIKey: ZMWWDQGWOALJTC-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 541.59, ALogP 3.44, HBA 7, HBD 2, PSA 130.47, QED 0.4
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)c3ccc(Cl)cc3)nc(CC(C)C)nc21
InChIKey: ZFNQZVBBVIGUGE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 460.99, ALogP 3.73, HBA 8, HBD 0, PSA 86.85, QED 0.29
Compound (SMILES): O=C(CCCSc1ncnc2sc(-c3ccccc3)cc12)N1CCOCC1
InChIKey: PFSSVNYHTVQLSR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.54, ALogP 4.09, HBA 6, HBD 0, PSA 55.32, QED 0.35
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCC(=O)N(Cc1ccco1)C1CC1
InChIKey: WZHUFVUXLFXDDP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.45, ALogP 4, HBA 4, HBD 0, PSA 70.83, QED 0.56
Compound (SMILES): O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCCCC1
InChIKey: HLHIBUVFWATTTK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.5, ALogP 3.58, HBA 4, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cn2cncn2)cc1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: VDTMIFSSEGBKSM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 385.47, ALogP 3.62, HBA 4, HBD 2, PSA 75.6, QED 0.55
Compound (SMILES): CN1CCN(c2ncc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cn2)CC1
InChIKey: OJYGAVUXIZEZOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 413.5, ALogP 1.9, HBA 9, HBD 0, PSA 74.94, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: VRBZWFAUTHKRBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 385.44, ALogP 3.53, HBA 7, HBD 0, PSA 68.98, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: UREREYDEOPHVOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.41, ALogP 3.14, HBA 7, HBD 0, PSA 68.98, QED 0.66
Compound (SMILES): CNc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: INVUNGLLMHOUEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 342.42, ALogP 3.4, HBA 6, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1cccnc1
InChIKey: YPXVODOUHMKFQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: GCNBLUDADAFSDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.39, ALogP 3.06, HBA 6, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): O=C(Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1)c1cccnc1
InChIKey: WXISGDCYWWGERO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1)c1ccncc1
InChIKey: MHGJZUFYIHUMGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1ccncc1
InChIKey: OTKBOMOGNAEETG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: RZJRQKZKFOFSRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: ZSULGSBYHBBKGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: VOGPRJWIPWLKEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(Nc1ccncc1)c1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: NMUHWNOWYBANOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: UQSBYAJGNCKMGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): S=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: SLGDMPYQLCTMDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 3945 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.42, ALogP 4.67, HBA 4, HBD 0, PSA 25.61, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)[O-]
InChIKey: SVNJBEMPMKWDCO-KCHLEUMXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant full length human N-terminal His6-tagged BRD4 (2 to 1362 residues) expressed in baculovirus infected insect cells using histone H4 peptide as substrate by alpha screen assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 852.86, ALogP -2.87, HBA 14, HBD 9, PSA 341.7, QED 0.02
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cc4ccccc4[nH]3)csc12
InChIKey: RUQDLUOKIUTUIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 352.42, ALogP 3.84, HBA 5, HBD 1, PSA 58.47, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: YSQXYRJIHIQPJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 391.47, ALogP 2.76, HBA 7, HBD 0, PSA 76.82, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccs3)csc12
InChIKey: VGKLUYHUDXGHTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.41, ALogP 3.42, HBA 6, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: GHLHDMOPOHOCRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 327.4, ALogP 3.67, HBA 5, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): Cc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: XZIRZAZVBVOJAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 327.4, ALogP 3.67, HBA 5, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: KHKQJFKQSCLAFG-KYJUHHDHSA-N
Target: SH2 domain-containing protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60880
Assay: Inhibition of recombinant 6-His-tagged SLAM associated protein SH2 domain (unknown origin) expressed in Escherichia coli BL21(DE3) binding to biotinyl-KKSLTIpYAQVQK-NH2 attached to NeutrAvidin-coated plates using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 641.62, ALogP 4.36, HBA 7, HBD 4, PSA 166.28, QED 0.19
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: KKQDADQULDTORZ-ZEQRLZLVSA-N
Target: SH2 domain-containing protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60880
Assay: Inhibition of recombinant 6-His-tagged SLAM associated protein SH2 domain (unknown origin) expressed in Escherichia coli BL21(DE3) binding to biotinyl-KKSLTIpYAQVQK-NH2 attached to NeutrAvidin-coated plates using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 609.53, ALogP 2.59, HBA 8, HBD 5, PSA 203.58, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: YRHGFGFWLZWMEQ-KYJUHHDHSA-N
Target: SH2 domain-containing protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60880
Assay: Inhibition of recombinant 6-His-tagged SLAM associated protein SH2 domain (unknown origin) expressed in Escherichia coli BL21(DE3) binding to biotinyl-KKSLTIpYAQVQK-NH2 attached to NeutrAvidin-coated plates using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 722.73, ALogP 4.81, HBA 9, HBD 5, PSA 204.61, QED 0.12
Compound (SMILES): Cc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(CCCC(N)=O)[nH]c2c1
InChIKey: IXDGDLPUEYGBBL-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.34, ALogP 5.74, HBA 2, HBD 2, PSA 58.88, QED 0.56
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1Sc1ccc(Cl)cc1
InChIKey: DZUFBOBZCXJBFD-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 338.22, ALogP 5.32, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): O=C(O)c1[nH]c2cc(Br)ccc2c1Sc1ccc(Cl)cc1
InChIKey: RVJFDZCSUMJRIP-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 382.67, ALogP 5.43, HBA 2, HBD 2, PSA 53.09, QED 0.63
Compound (SMILES): O=C(O)c1[nH]c2cc(F)ccc2c1Sc1ccc(Cl)cc1
InChIKey: HHOLYFALZHPWSJ-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.76, ALogP 4.81, HBA 2, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CCc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)O)[nH]c2c1
InChIKey: IDUGGXJZGRRKEB-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 331.82, ALogP 5.23, HBA 2, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): Cc1ccc(C)c2c(Sc3ccc(Cl)cc3)c(C(=O)O)[nH]c12
InChIKey: OGXGPYBYJBXBNS-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.82, ALogP 5.29, HBA 2, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): CCn1c(C(=O)O)c(Sc2ccc(Cl)cc2)c2cc(C)ccc21
InChIKey: AGJAKWDRWIQCTO-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 345.85, ALogP 5.47, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): CCn1c(C(=O)OC)c(Sc2ccc(Cl)cc2)c2cc(C)ccc21
InChIKey: UEPUFTDWHWJQIM-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 359.88, ALogP 5.56, HBA 4, HBD 0, PSA 31.23, QED 0.57
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1Sc1ccc(Cl)cc1
InChIKey: GUVWFKVPPWVNQP-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.82, ALogP 5.07, HBA 3, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): COC(=O)c1[nH]c2c(C)cccc2c1Sc1ccc(Cl)cc1
InChIKey: CZCZDUVRMJSCBD-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 331.82, ALogP 5.07, HBA 3, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): COC(=O)c1[nH]c2cccc(C)c2c1Sc1ccc(Cl)cc1
InChIKey: LCFQXKGFEKQVIO-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.82, ALogP 5.07, HBA 3, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Cc1ccc2c(Sc3cccc(Cl)c3)c(C(=O)O)[nH]c2c1
InChIKey: BOLLHRQNYIOUTK-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 317.8, ALogP 4.98, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): Cc1ccc2c(Sc3cccc(F)c3)c(C(=O)O)[nH]c2c1
InChIKey: UWKFVIQQVZBBBD-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 301.34, ALogP 4.46, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC(O)CO)ccc2O)c1
InChIKey: ORPULAPYNPMMAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from recombinant human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.35, ALogP 2.39, HBA 4, HBD 4, PSA 80.92, QED 0.62