lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cn(Cc2ccncc2)cc(O)c1=O
InChIKey: ONNORVHEIGNBKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 246.22, ALogP 0.7, HBA 5, HBD 2, PSA 92.42, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cc(O)c(=O)c(C(=O)O)c2)cc1
InChIKey: ZXJNPEAZAGCHCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 323.33, ALogP 0.7, HBA 6, HBD 2, PSA 113.67, QED 0.86
Compound (SMILES): O=C(O)c1ccc(Cn2cc(O)c(=O)c(C(=O)O)c2)cc1
InChIKey: GOYKSRGVWDVZKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 289.24, ALogP 1, HBA 5, HBD 3, PSA 116.83, QED 0.77
Compound (SMILES): COc1ccc(Cn2cc(O)c(=O)c(C(=O)O)c2)cc1
InChIKey: FYOCYXXNMQBNSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 275.26, ALogP 1.31, HBA 5, HBD 2, PSA 88.76, QED 0.88
Compound (SMILES): O=C(O)c1cn(Cc2cccc3ccccc23)cc(O)c1=O
InChIKey: MKSYNRRAGHACRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 295.29, ALogP 2.45, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CC(c1cccc2ccccc12)n1cc(O)c(=O)c(C(=O)O)c1
InChIKey: IYFXNPPBIYQGME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 309.32, ALogP 3.01, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): O=C(O)c1cn(CC2(c3ccccc3)CCCC2)cc(O)c1=O
InChIKey: ZHLFMKMLWYSIKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 313.35, ALogP 2.76, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2ccccc2-c2ccccc2)cc(O)c1=O
InChIKey: HGCSYJZEQYEERO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 321.33, ALogP 2.97, HBA 4, HBD 2, PSA 79.53, QED 0.77
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)cc(O)c1=O
InChIKey: HXKLQMLVVNJMCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.33, ALogP 2.97, HBA 4, HBD 2, PSA 79.53, QED 0.77
Compound (SMILES): NCc1ccc(-c2ccc(Cn3cc(O)c(=O)c(C(=O)O)c3)cc2)cc1
InChIKey: BVSRVNGDRITWQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 350.37, ALogP 2.43, HBA 5, HBD 3, PSA 105.55, QED 0.66
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-c3cnc4ccccc4c3)cc2)cc(O)c1=O
InChIKey: PRXAFJDTUUYFSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.38, ALogP 3.52, HBA 5, HBD 2, PSA 92.42, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cn3cc(O)c(=O)c(C(=O)O)c3)cc2)cc1
InChIKey: ITQGYJSLTCSCLX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.41, ALogP 1.61, HBA 6, HBD 3, PSA 139.69, QED 0.59
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-c3cccnc3)cc2)cc(O)c1=O
InChIKey: KTHYNYPGJYPYGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 322.32, ALogP 2.36, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: RRFOKXAMVNGWCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 291.28, ALogP 1.92, HBA 5, HBD 1, PSA 68.53, QED 0.87
Compound (SMILES): NC(=O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: CFTIDRJQYUHLLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 262.24, ALogP 0.84, HBA 4, HBD 2, PSA 85.32, QED 0.86
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: CEIDXZHOHPXUOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.35, ALogP 2.95, HBA 4, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
InChIKey: FOCBFIQHHFEIJX-ISAINBJYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Tsukuba/67/2005(H1N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 298.38, ALogP 1.05, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XKZSLMACJIRKQZ-JHYUHGIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Tsukuba/67/2005(H1N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 377.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 415.45, ALogP -2.26, HBA 7, HBD 8, PSA 207.09, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
InChIKey: PJACZVKRCAPZRL-ZGVNSRHASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Tsukuba/67/2005(H1N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 8.72 nM (pChEMBL 8.0600004196167)
Descriptors: MW 399.4, ALogP -3.04, HBA 7, HBD 8, PSA 207.09, QED 0.15
Compound (SMILES): NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
InChIKey: WTLRWOHEKQGKDS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.67, ALogP 3.64, HBA 4, HBD 4, PSA 121.52, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(Cl)c1Cl
InChIKey: MACGYSKOHXSPKV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 479.77, ALogP 3.59, HBA 5, HBD 4, PSA 110.77, QED 0.5
Compound (SMILES): CN1CCN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)CC1
InChIKey: ASZWYQVBOPYKRO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 493.8, ALogP 3.93, HBA 5, HBD 3, PSA 101.98, QED 0.56
Compound (SMILES): CN1CCN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: HEAGZUXBQNWWRN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.35, ALogP 3.42, HBA 5, HBD 3, PSA 101.98, QED 0.59
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: OHKBOEWLASAFLW-STFFYOTPSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Inhibition of human recombinant FGF2 assessed as reduction in HSPG/FGF2/FGDR interaction by measuring FGF2 mediated A475-CHO-flg-1A-luc cell to CHO-K1 cell adhesion incubated for 2 hrs by luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.52, ALogP 5.53, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: OHKBOEWLASAFLW-FJWDNACWSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to human recombinant FGF2 treated for 4 mins measured after 10 mins by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.52, ALogP 5.53, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: OWSBKDHIXQTIHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by bromodomain alphascreen peptide displacement assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 408.45, ALogP 4.24, HBA 6, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: LQYOCIHKLFSDFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by bromodomain alphascreen peptide displacement assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 422.48, ALogP 4.63, HBA 6, HBD 2, PSA 101.66, QED 0.21
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: KFXPFEHNLLITLS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by bromodomain alphascreen peptide displacement assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 436.51, ALogP 5.02, HBA 6, HBD 2, PSA 101.66, QED 0.19
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: AIHOFGQUOSFTQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by bromodomain alphascreen peptide displacement assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.54, ALogP 5.41, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCCCC(=O)NO)cc(C(O)c2ccccc2)c1
InChIKey: WCVUUPNKFDRFRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by bromodomain alphascreen peptide displacement assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.52, ALogP 4.87, HBA 6, HBD 3, PSA 104.82, QED 0.22
Compound (SMILES): Cc1noc(C)c1-c1cc(NC(=O)CCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: MXLBPUFZTKWCKX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by bromodomain alphascreen peptide displacement assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.48, ALogP 4.19, HBA 6, HBD 3, PSA 121.53, QED 0.2
Compound (SMILES): Cc1noc(C)c1-c1cc(NC(=O)CCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: FRCXFPIXQDOLCD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by bromodomain alphascreen peptide displacement assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.51, ALogP 4.58, HBA 6, HBD 3, PSA 121.53, QED 0.18
Compound (SMILES): Cc1noc(C)c1-c1cc(NC(=O)CCCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: VSUZBFWTCWWXDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by bromodomain alphascreen peptide displacement assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.53, ALogP 4.97, HBA 6, HBD 3, PSA 121.53, QED 0.16
Compound (SMILES): Cc1noc(C)c1-c1cccc(NC(=O)CCCCCC(=O)NO)c1
InChIKey: AYZFKKHGXUUTCY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by bromodomain alphascreen peptide displacement assay
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 345.4, ALogP 3.35, HBA 5, HBD 3, PSA 104.46, QED 0.39
Compound (SMILES): O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: RZJWWNGMYMUPLH-ZCNNSNEGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 314.47, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: RZJWWNGMYMUPLH-XUVXKRRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 314.47, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O[C@@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: RZJWWNGMYMUPLH-HSALFYBXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 314.47, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: RZJWWNGMYMUPLH-AABGKKOBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 314.47, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1cccc2ccccc12
InChIKey: ZDHKZYYYAXUGJL-QTJGBDASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.53, ALogP 4.04, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1cccc2ccccc12
InChIKey: ZDHKZYYYAXUGJL-QPTUXGOLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 364.53, ALogP 4.04, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O[C@@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1cccc2ccccc12
InChIKey: ZDHKZYYYAXUGJL-YFNKSVMNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 364.53, ALogP 4.04, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1cccc2ccccc12
InChIKey: ZDHKZYYYAXUGJL-NHTMILBNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.53, ALogP 4.04, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccc(-c2ccccc2)cc1
InChIKey: IXTSJHJQHRFZQZ-NXCFDTQHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.57, ALogP 4.55, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccc3sccc3c2)C1
InChIKey: NARPVYIWMVNSQH-UMVBOHGHSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.37, ALogP 1.92, HBA 5, HBD 3, PSA 86.99, QED 0.8
Compound (SMILES): O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](n2cc(Cc3ccccc3)nn2)C1
InChIKey: NGBKQIRMEUOEII-KFWWJZLASA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 315.33, ALogP 0.55, HBA 6, HBD 3, PSA 108.47, QED 0.76
Compound (SMILES): O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](n2cc(COc3ccccc3)nn2)C1
InChIKey: DQILQRGUJCOKQW-KFWWJZLASA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 331.33, ALogP 0.53, HBA 7, HBD 3, PSA 117.7, QED 0.73
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: XNMKFKNNXSUXRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)ccc(C(CCCCCCCCc2ccc(O)c(O)c2)c2c(O)cccc2O)c1O
InChIKey: WZPJUCRWKNGODO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 700.87, ALogP 9.59, HBA 9, HBD 8, PSA 178.91, QED 0.02
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)ccc(C(CCCCCCCCc2ccc(O)cc2)c2c(O)cccc2O)c1O
InChIKey: XJDOZXYIHKNRKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 30670 nM (pChEMBL 4.510000228881836)
Descriptors: MW 684.87, ALogP 9.89, HBA 8, HBD 7, PSA 158.68, QED 0.03
Compound (SMILES): Nc1ccc2nccc(-n3cncn3)c2c1
InChIKey: GXRXDACPFFYIDQ-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis recombinant His6-tagged CYP121 expressed in Escherichia coli C41(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)N(C)c1ccccc12
InChIKey: SBBJHDXTLYVHCY-ABXQLRGKSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis recombinant His6-tagged CYP121 expressed in Escherichia coli C41(DE3) cells assessed as Kd(app) of 4-(5-amino-4-(3'-aminobiphenyl-3-yl)-1H-pyrazol-3-yl)phenol at 500 uM by UV-visible optical titration method (Rvb = 0.015 uM)
Measurement: Kd = 357000 nM (pChEMBL 3.450000047683716)
Descriptors: MW 297.35, ALogP 2.29, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1
InChIKey: PLFAGPHPVGUDTI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.47, ALogP 3.16, HBA 9, HBD 1, PSA 99.23, QED 0.47
Compound (SMILES): Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1
InChIKey: ZTJLCACQNPNSHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.46, ALogP 3.3, HBA 9, HBD 1, PSA 99.23, QED 0.45
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc21
InChIKey: CGXIXBIPOPIDFO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.49, ALogP 3.18, HBA 9, HBD 0, PSA 90.44, QED 0.42
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MFEXYTURXUZOID-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 461.48, ALogP 3.32, HBA 9, HBD 0, PSA 90.44, QED 0.41
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(OC(F)F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: WZOQEUJUJMLGMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.5, ALogP 3.79, HBA 10, HBD 0, PSA 99.67, QED 0.35
Compound (SMILES): COCCN1C(=O)COc2c1cnc1ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc21
InChIKey: AMTZWSOKTLFGIU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.55, ALogP 3.2, HBA 10, HBD 0, PSA 99.67, QED 0.36
Compound (SMILES): COCCN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MQPZDWFLEKAFOY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 505.54, ALogP 3.34, HBA 10, HBD 0, PSA 99.67, QED 0.35
Compound (SMILES): Cl.O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1
InChIKey: MVDOGLHVYZGGDC-KYLFUZKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cl.O=c1[nH]c(-c2ccc(=O)n(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2)no1
InChIKey: DKTMTIBMJHBNIX-KYLFUZKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cl.O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)no1
InChIKey: VKYXOAPSILSIOL-XHXSRVRCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1I
InChIKey: HZQVRZWDGULYGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of heme catalyzed hydroperoxidase activity of ovine COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by TMPD oxidation based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.21, ALogP 3.36, HBA 5, HBD 1, PSA 98.54, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1cccc(I)c1
InChIKey: ZKYYRZLLBBKBDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of heme catalyzed hydroperoxidase activity of ovine COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by TMPD oxidation based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.21, ALogP 3.36, HBA 5, HBD 1, PSA 98.54, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc(I)cc1
InChIKey: ZWLWGYXTOAVBOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of heme catalyzed hydroperoxidase activity of ovine COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by TMPD oxidation based colorimetric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.21, ALogP 3.36, HBA 5, HBD 1, PSA 98.54, QED 0.44
Compound (SMILES): CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC)cc1
InChIKey: QXCNOPZVKXVTOI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 72160 nM (pChEMBL 4.139999866485596)
Descriptors: MW 290.32, ALogP 1.89, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccccc1OC
InChIKey: LJUQDYXWWBUTQU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 59160 nM (pChEMBL 4.230000019073486)
Descriptors: MW 276.29, ALogP 1.5, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1OC
InChIKey: DPYANOFOCFBUFD-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 61020 nM (pChEMBL 4.210000038146973)
Descriptors: MW 306.32, ALogP 1.5, HBA 5, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC
InChIKey: ZVCATCUFGNICLL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 54160 nM (pChEMBL 4.269999980926514)
Descriptors: MW 306.32, ALogP 1.5, HBA 5, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)=O)c(OC)c1
InChIKey: RQJSZNQRWMPOBY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 28160 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.33, ALogP 1.42, HBA 6, HBD 2, PSA 102.96, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1F
InChIKey: WRPJNEWWDXCONS-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 18160 nM (pChEMBL 4.739999771118164)
Descriptors: MW 294.28, ALogP 1.64, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(F)c(OC)c1
InChIKey: FQTOLQUJVDCXTG-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 22140 nM (pChEMBL 4.659999847412109)
Descriptors: MW 294.28, ALogP 1.64, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cc(OC)c(O)c(OC)c1
InChIKey: YEGVOEXWLABMKK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 34160 nM (pChEMBL 4.46999979019165)
Descriptors: MW 322.32, ALogP 1.21, HBA 6, HBD 3, PSA 106.12, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1
InChIKey: MGKAZISXNDPMAM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 15190 nM (pChEMBL 4.820000171661377)
Descriptors: MW 262.26, ALogP 1.19, HBA 4, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(O)c(Cl)c1
InChIKey: ASNMOVCDAQAVAR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 27160 nM (pChEMBL 4.570000171661377)
Descriptors: MW 296.71, ALogP 1.85, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cccc2ccccc12
InChIKey: ZLNPWJLXGVTOTI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 48160 nM (pChEMBL 4.320000171661377)
Descriptors: MW 296.33, ALogP 2.64, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCC1NC(=O)NC(C)=C1C(=O)OC
InChIKey: AHRPACGURYDQKJ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 52160 nM (pChEMBL 4.28000020980835)
Descriptors: MW 198.22, ALogP 0.52, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CCCCC1NC(=O)NC(C)=C1C(=O)OC
InChIKey: VGKQNYUVCOOBCM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 78160 nM (pChEMBL 4.110000133514404)
Descriptors: MW 226.28, ALogP 1.3, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1CC(C)C
InChIKey: LKCNDVHJMSTRCO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 55160 nM (pChEMBL 4.260000228881836)
Descriptors: MW 226.28, ALogP 1.16, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(C)o1
InChIKey: ZMWZTLRZAIXRMP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 44160 nM (pChEMBL 4.360000133514404)
Descriptors: MW 250.25, ALogP 1.39, HBA 4, HBD 2, PSA 80.57, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cccs1
InChIKey: QNVORVWQLRXPIA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 18190 nM (pChEMBL 4.739999771118164)
Descriptors: MW 252.29, ALogP 1.55, HBA 4, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(C)s1
InChIKey: NLJKDWQXIAMMJN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 33140 nM (pChEMBL 4.480000019073486)
Descriptors: MW 266.32, ALogP 1.86, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl
InChIKey: IGSVIAOPKPIFKU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 315.16, ALogP 2.79, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: RRWNVZZKZQTYRW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 34240 nM (pChEMBL 4.460000038146973)
Descriptors: MW 280.71, ALogP 2.14, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccccc1F
InChIKey: VDNREHHSRSALOW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 14110 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.26, ALogP 1.63, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(C(F)(F)F)cc1
InChIKey: CBVQPSUPCZGJOI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 314.26, ALogP 2.51, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1
InChIKey: JKXZZCNQWHPQPE-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 49160 nM (pChEMBL 4.309999942779541)
Descriptors: MW 289.34, ALogP 1.55, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Cc1cc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCC4)nn23)ccc1C(=O)NC1CC1
InChIKey: YASSOMRGUUCVBI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant human N-terminal GST-tagged TTK using biotinylated PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 488.64, ALogP 4.79, HBA 7, HBD 3, PSA 92.58, QED 0.42
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIKey: GYXMCBREDHDQOR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 489.62, ALogP 4.18, HBA 8, HBD 3, PSA 105.47, QED 0.44
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIKey: YFFKKFUHMYUTHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 490.61, ALogP 4.15, HBA 8, HBD 2, PSA 102.67, QED 0.49
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)ccc1C(=O)NC1CC1
InChIKey: FJHWXDPTOXZTJA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.62, ALogP 3.42, HBA 9, HBD 3, PSA 114.7, QED 0.43
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCCC4)nc23)ccc1C(=O)NC1CC1
InChIKey: AQSFKXIXPKYAFY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 503.65, ALogP 4.58, HBA 8, HBD 3, PSA 105.47, QED 0.41
Compound (SMILES): CN(c1nc(NCC2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(F)c3)c2n1)C1CCCCC1
InChIKey: SRKBABCQKXGMIB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.64, ALogP 4.43, HBA 8, HBD 2, PSA 96.68, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)cc1Cl
InChIKey: RIFZOPKBDBBKKG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 526.04, ALogP 3.77, HBA 9, HBD 3, PSA 114.7, QED 0.41
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1
InChIKey: QZUXEFURRXBMQG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.6, ALogP 4.55, HBA 8, HBD 2, PSA 102.67, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1
InChIKey: ZWDKBWNMBRGLNJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 478.6, ALogP 4.09, HBA 8, HBD 2, PSA 102.67, QED 0.5
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1NC(=O)C1CC1
InChIKey: RNYGRCCJSZYAQZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.62, ALogP 4.64, HBA 8, HBD 3, PSA 105.47, QED 0.42
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1
InChIKey: ATTBVIFSVBVZIP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.6, ALogP 3.88, HBA 8, HBD 3, PSA 105.47, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1F
InChIKey: NOPCZMDLBKYCCI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.59, ALogP 4.02, HBA 8, HBD 3, PSA 105.47, QED 0.44
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)cc1
InChIKey: XRKMHXHISQLAAG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 484.56, ALogP 4.31, HBA 8, HBD 2, PSA 102.67, QED 0.38
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)cc1Cl
InChIKey: CNMUQSGOFMWNBU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.01, ALogP 4.97, HBA 8, HBD 2, PSA 102.67, QED 0.34
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIKey: SPYVZMIWNDEJND-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 498.59, ALogP 4.62, HBA 8, HBD 2, PSA 102.67, QED 0.37