lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: OQWXAWNHXDPWGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.24, ALogP 4.16, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1ccnn1
InChIKey: QWPDZERXIKYKHY-HOTMZDKISA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Binding affinity to rhodamine-labeled human CD69 receptor after 2 hrs by fluorescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.25, ALogP -2.18, HBA 9, HBD 3, PSA 126.93, QED 0.53
Compound (SMILES): Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: PKAHLRVRIDTYNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.67, ALogP 6.53, HBA 4, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): CC1(C)CC=C(c2cc(C3CC(=O)NC(=O)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: GEVLRJXWJLBPCZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P07141
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 μL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 Î¼M SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 μL of 50 mM EDTA before the start of the reaction. The plates were covered and incubated at room temperature for 80 min. Reactions were stopped by addition of 1.2 μL of 50 mM EDTA. Each well then received 10 μL of a 1:1:3 mixture of 10× anti-phosphotyrosine antibody, 10× PTK green tracer, and FP dilution buffer, respectively (Cat. #P2837, Invitrogen, Carlsbad, Calif.). The plates were covered, incubated for 30 min at room temperature, and the fluorescence polarization was read on an Analyst plate reader (Molecular Devices). Instrument settings were: 485 nm excitation, 530 nm emission, with a 505 nm cut-off filter; Z height: middle of well; G factor: 0.93. Under these conditions, the fluorescence polarization values for positive and negative controls were approximately 290 and 160, respectively, and were used to define 100% and 0% inhibition of the CSF-1R reaction.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.5, ALogP 3.65, HBA 5, HBD 3, PSA 127.74, QED 0.64
Compound (SMILES): CN1C(=O)CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1=O
InChIKey: ZJESLKXOBQREAT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P07141
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 μL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 Î¼M SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 μL of 50 mM EDTA before the start of the reaction. The plates were covered and incubated at room temperature for 80 min. Reactions were stopped by addition of 1.2 μL of 50 mM EDTA. Each well then received 10 μL of a 1:1:3 mixture of 10× anti-phosphotyrosine antibody, 10× PTK green tracer, and FP dilution buffer, respectively (Cat. #P2837, Invitrogen, Carlsbad, Calif.). The plates were covered, incubated for 30 min at room temperature, and the fluorescence polarization was read on an Analyst plate reader (Molecular Devices). Instrument settings were: 485 nm excitation, 530 nm emission, with a 505 nm cut-off filter; Z height: middle of well; G factor: 0.93. Under these conditions, the fluorescence polarization values for positive and negative controls were approximately 290 and 160, respectively, and were used to define 100% and 0% inhibition of the CSF-1R reaction.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.47, ALogP 3.35, HBA 5, HBD 2, PSA 118.95, QED 0.74
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)n1
InChIKey: ZQYZMMAMCNNEQG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P07141
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 μL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 Î¼M SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 μL of 50 mM EDTA before the start of the reaction. The plates were covered and incubated at room temperature for 80 min. Reactions were stopped by addition of 1.2 μL of 50 mM EDTA. Each well then received 10 μL of a 1:1:3 mixture of 10× anti-phosphotyrosine antibody, 10× PTK green tracer, and FP dilution buffer, respectively (Cat. #P2837, Invitrogen, Carlsbad, Calif.). The plates were covered, incubated for 30 min at room temperature, and the fluorescence polarization was read on an Analyst plate reader (Molecular Devices). Instrument settings were: 485 nm excitation, 530 nm emission, with a 505 nm cut-off filter; Z height: middle of well; G factor: 0.93. Under these conditions, the fluorescence polarization values for positive and negative controls were approximately 290 and 160, respectively, and were used to define 100% and 0% inhibition of the CSF-1R reaction.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.45, ALogP 2.89, HBA 4, HBD 4, PSA 122.7, QED 0.64
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CN(C)C1=O
InChIKey: KTIDYOCMXQLLFW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P07141
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 μL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 Î¼M SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 μL of 50 mM EDTA before the start of the reaction. The plates were covered and incubated at room temperature for 80 min. Reactions were stopped by addition of 1.2 μL of 50 mM EDTA. Each well then received 10 μL of a 1:1:3 mixture of 10× anti-phosphotyrosine antibody, 10× PTK green tracer, and FP dilution buffer, respectively (Cat. #P2837, Invitrogen, Carlsbad, Calif.). The plates were covered, incubated for 30 min at room temperature, and the fluorescence polarization was read on an Analyst plate reader (Molecular Devices). Instrument settings were: 485 nm excitation, 530 nm emission, with a 505 nm cut-off filter; Z height: middle of well; G factor: 0.93. Under these conditions, the fluorescence polarization values for positive and negative controls were approximately 290 and 160, respectively, and were used to define 100% and 0% inhibition of the CSF-1R reaction.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.5, ALogP 3.57, HBA 4, HBD 2, PSA 105.12, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NCCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)n1
InChIKey: XAKSMNLUDFMOHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.97, ALogP 3.5, HBA 8, HBD 3, PSA 160.09, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: DMQVPFOEMJYGEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 413.53, ALogP 4.83, HBA 6, HBD 1, PSA 74.07, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br
InChIKey: UFZKXRFAXDLHOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.42, ALogP 5.6, HBA 6, HBD 1, PSA 74.07, QED 0.48
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=O
InChIKey: PLLXRIKKPQALQF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P07141
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 μL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 Î¼M SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 μL of 50 mM EDTA before the start of the reaction. The plates were covered and incubated at room temperature for 80 min. Reactions were stopped by addition of 1.2 μL of 50 mM EDTA. Each well then received 10 μL of a 1:1:3 mixture of 10× anti-phosphotyrosine antibody, 10× PTK green tracer, and FP dilution buffer, respectively (Cat. #P2837, Invitrogen, Carlsbad, Calif.). The plates were covered, incubated for 30 min at room temperature, and the fluorescence polarization was read on an Analyst plate reader (Molecular Devices). Instrument settings were: 485 nm excitation, 530 nm emission, with a 505 nm cut-off filter; Z height: middle of well; G factor: 0.93. Under these conditions, the fluorescence polarization values for positive and negative controls were approximately 290 and 160, respectively, and were used to define 100% and 0% inhibition of the CSF-1R reaction.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 446.56, ALogP 4.21, HBA 4, HBD 2, PSA 105.12, QED 0.73
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCCC3)c2)CN(C)C1=O
InChIKey: MHYHMWPNTWEFCB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P07141
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 μL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 Î¼M SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 μL of 50 mM EDTA before the start of the reaction. The plates were covered and incubated at room temperature for 80 min. Reactions were stopped by addition of 1.2 μL of 50 mM EDTA. Each well then received 10 μL of a 1:1:3 mixture of 10× anti-phosphotyrosine antibody, 10× PTK green tracer, and FP dilution buffer, respectively (Cat. #P2837, Invitrogen, Carlsbad, Calif.). The plates were covered, incubated for 30 min at room temperature, and the fluorescence polarization was read on an Analyst plate reader (Molecular Devices). Instrument settings were: 485 nm excitation, 530 nm emission, with a 505 nm cut-off filter; Z height: middle of well; G factor: 0.93. Under these conditions, the fluorescence polarization values for positive and negative controls were approximately 290 and 160, respectively, and were used to define 100% and 0% inhibition of the CSF-1R reaction.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.53, ALogP 3.96, HBA 4, HBD 2, PSA 105.12, QED 0.76
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)n1
InChIKey: RTFRCHRKGODPBC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P07141
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 μL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 Î¼M SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 μL of 50 mM EDTA before the start of the reaction. The plates were covered and incubated at room temperature for 80 min. Reactions were stopped by addition of 1.2 μL of 50 mM EDTA. Each well then received 10 μL of a 1:1:3 mixture of 10× anti-phosphotyrosine antibody, 10× PTK green tracer, and FP dilution buffer, respectively (Cat. #P2837, Invitrogen, Carlsbad, Calif.). The plates were covered, incubated for 30 min at room temperature, and the fluorescence polarization was read on an Analyst plate reader (Molecular Devices). Instrument settings were: 485 nm excitation, 530 nm emission, with a 505 nm cut-off filter; Z height: middle of well; G factor: 0.93. Under these conditions, the fluorescence polarization values for positive and negative controls were approximately 290 and 160, respectively, and were used to define 100% and 0% inhibition of the CSF-1R reaction.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.5, ALogP 2.01, HBA 5, HBD 4, PSA 139.77, QED 0.59
Compound (SMILES): CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O
InChIKey: UBCZMKNXPWCKQP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P07141
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 μL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 Î¼M SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 μL of 50 mM EDTA before the start of the reaction. The plates were covered and incubated at room temperature for 80 min. Reactions were stopped by addition of 1.2 μL of 50 mM EDTA. Each well then received 10 μL of a 1:1:3 mixture of 10× anti-phosphotyrosine antibody, 10× PTK green tracer, and FP dilution buffer, respectively (Cat. #P2837, Invitrogen, Carlsbad, Calif.). The plates were covered, incubated for 30 min at room temperature, and the fluorescence polarization was read on an Analyst plate reader (Molecular Devices). Instrument settings were: 485 nm excitation, 530 nm emission, with a 505 nm cut-off filter; Z height: middle of well; G factor: 0.93. Under these conditions, the fluorescence polarization values for positive and negative controls were approximately 290 and 160, respectively, and were used to define 100% and 0% inhibition of the CSF-1R reaction.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.56, ALogP 2.7, HBA 5, HBD 2, PSA 122.19, QED 0.74
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccccc3)CC2)ncc1Br
InChIKey: RJOOKMMKGISVIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 478.39, ALogP 5.6, HBA 6, HBD 1, PSA 74.07, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccccc3)C2)ncc1Br
InChIKey: GEDMPRKAYRJRKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.37, ALogP 5.21, HBA 6, HBD 1, PSA 74.07, QED 0.56
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)ncc1Br
InChIKey: VNXLEXMHJHNNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526.87, ALogP 6.25, HBA 6, HBD 1, PSA 74.07, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)ncc1Br
InChIKey: IUFDRXISCFFTSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.87, ALogP 6.25, HBA 6, HBD 1, PSA 74.07, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1
InChIKey: HIJMSZGHKQPPJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 5.71, HBA 5, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)ncc1Br
InChIKey: NVZCDOLEPUQGGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.43, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)ncc1Br
InChIKey: SVFUFLWHAVXRLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 517.43, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)ncc1Br
InChIKey: QLLSKLPCLTYSAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 517.43, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIKey: LPBHCIIMBZNWQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.62, ALogP 4.24, HBA 8, HBD 1, PSA 108.21, QED 0.52
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccsc1
InChIKey: ARMHOYQEFMZUND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant histidine-tagged ABL (230-517) expressed in Sf9 cells by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.47, ALogP 4.11, HBA 7, HBD 1, PSA 103.56, QED 0.53
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccsc1
InChIKey: IGWMATWUOJUJRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant histidine-tagged ABL (230-517) expressed in Sf9 cells by ELISA
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 410.91, ALogP 4.76, HBA 7, HBD 1, PSA 103.56, QED 0.48
Compound (SMILES): CO[C@H]1Cc2sc(C#N)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: KTFYMWPZLZTPOV-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.48, ALogP 3.66, HBA 5, HBD 0, PSA 45.49, QED 0.84
Compound (SMILES): CO[C@H]1Cc2sc(C(=O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: VTJNWFYEYUNIJC-XMMPIXPASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.57, ALogP 5.02, HBA 5, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): CO[C@H]1Cc2sc(Cc3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GNCXDMQNSJBOLZ-RUZDIDTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 419.59, ALogP 5.38, HBA 4, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): CCC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: PTAFOFYTSGQVHJ-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 321.46, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): N#Cc1c(SCc2ccc(F)cc2)nc2c(c1-c1cccs1)CCCC2
InChIKey: FJAGVGBQBVTRAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant histidine-tagged ABL (230-517) expressed in Sf9 cells by ELISA
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 380.51, ALogP 5.99, HBA 4, HBD 0, PSA 36.68, QED 0.52
Compound (SMILES): CCOC(=O)C[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: UGHBJNQFYIFUDZ-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.47, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O[C@H]1OC2(CCN(CCc3ccccc3)CC2)c2ccccc21
InChIKey: MQQXZAJNGSZTJA-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 309.41, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): N#C[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: KQVOKKPXXIWBKQ-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 318.42, ALogP 3.64, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: CVEOFOQULTXCSE-NVNXTCNLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): N#Cc1c(SCc2ccccc2)nc2c(c1-c1cccs1)CCCC2
InChIKey: CKRPTIHHOUSNTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant histidine-tagged ABL (230-517) expressed in Sf9 cells by ELISA
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 362.52, ALogP 5.85, HBA 4, HBD 0, PSA 36.68, QED 0.55
Compound (SMILES): OCC[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GUMKVHJWYPTYLU-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 337.46, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): OCC[C@@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GUMKVHJWYPTYLU-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 337.46, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): OCC[C@H]1Cc2ccccc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: FRJOSMBCEYLCCL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 343.51, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): OCC[C@@H]1Cc2ccccc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: FRJOSMBCEYLCCL-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.51, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CC[C@@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: CRMUZTJTSYBYHD-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.46, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(C)(C)S[C@H]1OC(=O)C[C@@H]1NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: NNERGVKRVXDURE-NVDQFQLTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 to 15 mins
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 717.17, ALogP 6.45, HBA 8, HBD 2, PSA 126.4, QED 0.26
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)O[C@@H]1OCc1ccccc1
InChIKey: HIEMOGIUNPPUDP-AXJWHKOCSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 to 15 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 735.12, ALogP 6.13, HBA 8, HBD 2, PSA 135.63, QED 0.19
Compound (SMILES): O[C@H]1Cc2ccccc2C2(CCN(CCc3ccccc3)CC2)O1
InChIKey: CFDKJDRKXPOFGU-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.44, ALogP 3.11, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: BFYFCBBJFMGJDA-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 379.5, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCN(C)CC2)O1
InChIKey: BMBFJAYAIYTGJO-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 247.34, ALogP 2.15, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CO[C@H]1CCc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: PZBWVHASUBFKTB-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 337.46, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@@]2(CCCN(Cc3ccccc3)C2)O1
InChIKey: FGGLRQCCNIMLPM-SFTDATJTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@@]2(CCCN(CCc3ccccc3)C2)O1
InChIKey: MPYFPWRZHBPIGT-VXKWHMMOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 337.46, ALogP 3.77, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCN1CCC[C@@]2(C1)O[C@H](OC)Cc1ccccc12
InChIKey: RAQDULZLQRNSQF-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 289.42, ALogP 3.32, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CO[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2cnn(-c3ccccc3)c21
InChIKey: FCNXGYVVSPWIJU-JOCHJYFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 375.47, ALogP 4.04, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: HYVLLMHHSJIFSU-HSZRJFAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 389.5, ALogP 3.91, HBA 5, HBD 0, PSA 39.52, QED 0.68
Compound (SMILES): CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(CC(C)C)CC2)O1
InChIKey: UZYLFJRNQUYFQY-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 355.48, ALogP 3.36, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): CCCN1CCC2(CC1)O[C@@H](OC)Cc1c2cnn1-c1ccccc1
InChIKey: CQOWRZAMLIMIMA-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.46, ALogP 3.12, HBA 5, HBD 0, PSA 39.52, QED 0.86
Compound (SMILES): CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(C(C)C)CC2)O1
InChIKey: QHMIVZGEIZAGED-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.46, ALogP 3.12, HBA 5, HBD 0, PSA 39.52, QED 0.86
Compound (SMILES): c1ccc(-n2ncc3c2CCOC32CCN(CC3CCCCC3)CC2)cc1
InChIKey: NWMXSPBPJJFCHG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 365.52, ALogP 4.32, HBA 4, HBD 0, PSA 30.29, QED 0.81
Compound (SMILES): CO[C@H]1Cc2c(cnn2C)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: QHMYMCFFVCWDKG-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.43, ALogP 2.46, HBA 5, HBD 0, PSA 39.52, QED 0.87
Compound (SMILES): CCCN1CCC2(CC1)O[C@@H](OC)Cc1c2cnn1C
InChIKey: WQUDSPYPORBDRM-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 279.38, ALogP 1.67, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): CC(C)=CCN1CCC2(CC1)OCCc1c2cnn1C
InChIKey: KAIUMIMIJDVSQK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.4, ALogP 2.25, HBA 4, HBD 0, PSA 30.29, QED 0.78
Compound (SMILES): COc1ccccc1-c1nc2cc(Cl)ccc2c(=O)o1
InChIKey: PKKDUVVKHDAFOC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 2 mins by ELISA
Measurement: IC50 = 221.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 287.7, ALogP 3.52, HBA 4, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): COC(OC)c1cc2c(s1)C[C@H](OC)OC21CCN(Cc2ccccc2)CC1
InChIKey: OLIQTEGQVZIHIR-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.54, ALogP 4.08, HBA 6, HBD 0, PSA 40.16, QED 0.68
Compound (SMILES): CO[C@H]1Cc2sc([C@H](O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: UMYWBSZKHRPVCV-JWQCQUIFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 435.59, ALogP 4.87, HBA 5, HBD 1, PSA 41.93, QED 0.62
Compound (SMILES): CC(=O)C[C@@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: IRJBGBHTINPQGQ-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 355.5, ALogP 4.16, HBA 4, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CCOC(=O)C[C@@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: BVOZTBCOMSOLRD-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 385.53, ALogP 4.13, HBA 5, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): OC[C@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: ISCXUVUNFBSOLS-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 329.47, ALogP 3.17, HBA 4, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): COC(=O)c1cc2c(s1)C[C@H](OC)OC21CCN(Cc2ccccc2)CC1
InChIKey: RMYCNPMGUHXJAX-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.5, ALogP 3.57, HBA 6, HBD 0, PSA 48, QED 0.75
Compound (SMILES): Cn1ncc2c1CCOC21CCN(CCCc2ccccc2)CC1
InChIKey: WUCUMYRTPVDQAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 325.46, ALogP 2.92, HBA 4, HBD 0, PSA 30.29, QED 0.87
Compound (SMILES): c1ccc(CCCN2CCC3(CC2)OCCc2c3cnn2-c2ccccc2)cc1
InChIKey: XCOGRBOZWVVVII-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 387.53, ALogP 4.37, HBA 4, HBD 0, PSA 30.29, QED 0.65
Compound (SMILES): CO[C@H]1Cc2sc(-c3ccccc3)cc2C2(CCN(Cc3ccco3)CC2)O1
InChIKey: QETFGEULYNPXIH-JOCHJYFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 395.52, ALogP 5.04, HBA 5, HBD 0, PSA 34.84, QED 0.62
Compound (SMILES): O[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RKPOCZWYSVSUHR-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 295.38, ALogP 3.2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2cccc(Cl)c12
InChIKey: VOZKZFIIXMXHME-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 2 mins by ELISA
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 275.67, ALogP 3.65, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): O=c1oc(-c2ccccc2Cl)nc2cccc(Cl)c12
InChIKey: UZCDIFQXYCIQAK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 2 mins by ELISA
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 292.12, ALogP 4.16, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): O=c1oc(-c2ccccc2Br)nc2cccc(Cl)c12
InChIKey: WXWVDINGZQKMMS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 2 mins by ELISA
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 336.57, ALogP 4.27, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): Cc1ccccc1-c1nc2cccc(Cl)c2c(=O)o1
InChIKey: DQZSVPWWXDDJAX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 2 mins by ELISA
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 271.7, ALogP 3.82, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): COc1ccccc1-c1nc2cccc(Cl)c2c(=O)o1
InChIKey: JUUQBMMWWLBTLH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 2 mins by ELISA
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 287.7, ALogP 3.52, HBA 4, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): OCC[C@H]1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: TUFFDFRXRYJTGB-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.52, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): OCC[C@@H]1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: TUFFDFRXRYJTGB-JOCHJYFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.52, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIKey: NYXUAFLMUQAJPS-AYGLBTBXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1021.18
Compound (SMILES): COc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: QQWDRGLVAXVWSS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 4.32, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: MGXQKQSEWXXTPE-YCRREMRBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5319.54 nM (pChEMBL 5.269999980926514)
Descriptors: MW 285.3, ALogP 2.76, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91