lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 18.22 nM (pChEMBL 7.739999771118164)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human Galphai2-coupled GPR84 expressed in human Flp-In-T-REx-293 cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation spectroscopy
Measurement: EC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): CCCCCCCCCc1cc(O)cc(O)n1
InChIKey: JCINCSYDDSRQQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed by forskolin addition measured after 30 mins by HTRF assay
Measurement: EC50 = 0.352 nM (pChEMBL 9.449999809265137)
Descriptors: MW 237.34, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: PFSWASUQURIOOR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 0.626 nM (pChEMBL 9.199999809265137)
Descriptors: MW 239.32, ALogP 1.84, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
InChIKey: DBQLLQGFGQEFFS-VHEBQXMUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 17.55 nM (pChEMBL 7.760000228881836)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human ATX using LPC (16:0) as substrate after 30 mins by Michaelis-Menten plot analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Agonist activity at mouse Galphai2-coupled GPR84 expressed in human Flp-In-T-REx-293 cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation spectroscopy
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): CCCCCCCCCc1cc(O)cc(O)n1
InChIKey: JCINCSYDDSRQQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 237.34, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: PFSWASUQURIOOR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as reduction in forskolin-stimulated cAMP production incubated for 30 mins by luminescence assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 239.32, ALogP 1.84, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human PDE8A1 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma assessed as reduction in LPA 18:2 production after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 in LPS-treated human THP-1 cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation spectroscopy
Measurement: EC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: PFSWASUQURIOOR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment by luminescence assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 239.32, ALogP 1.84, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 42485 nM (pChEMBL 4.369999885559082)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A2 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta expressed in baculovirus infected insect Sf9 cells incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta expressed in baculovirus infected insect Sf9 cells incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta expressed in baculovirus infected insect Sf9 cells incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta expressed in baculovirus infected insect Sf9 cells incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta expressed in baculovirus infected insect Sf9 cells incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Agonist activity at GPR84 in LPS-treated mouse RAW 264.7 cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation spectroscopy
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 6820 nM (pChEMBL 5.165999889373779)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged full length recombinant human p110gamma expressed in baculovirus expression system incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged full length recombinant human p110gamma expressed in baculovirus expression system incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged full length recombinant human p110gamma expressed in baculovirus expression system incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged full length recombinant human p110gamma expressed in baculovirus expression system incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged full length recombinant human p110gamma expressed in baculovirus expression system incubated for 1 hr by ADP-gloreagen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Agonist activity at GPR84 in mouse bone-marrow-derived neutrophils assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation spectroscopy
Measurement: EC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux-based assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human PDE11A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: HTUQPKQGKVEYJP-KKCWNKOXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 663.88, ALogP 3.24, HBA 7, HBD 3, PSA 154.22, QED 0.34
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: JTHOMYNBQBGFIB-BLJWBDLOSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 777.04, ALogP 3.77, HBA 8, HBD 4, PSA 183.32, QED 0.24
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: LUMMUNDAQFULAJ-NITOYNOBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 830.15, ALogP 3.63, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN(CC)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: GHDPNYZUGAGWJK-LRBUVLLBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 816.12, ALogP 3.1, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1
InChIKey: JGKKRCCODYCYEA-BLJWBDLOSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 793.04, ALogP 3.01, HBA 9, HBD 4, PSA 192.55, QED 0.24
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1
InChIKey: NHNUZULGAZMHGX-NITOYNOBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 846.15, ALogP 2.86, HBA 9, HBD 4, PSA 186.56, QED 0.21
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN(CC)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1
InChIKey: IVXYYGOHTXDSPQ-LRBUVLLBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 832.12, ALogP 2.33, HBA 9, HBD 4, PSA 186.56, QED 0.21
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CCF)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1
InChIKey: HGAMFPMAHINILC-ULNABUBSSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 850.11, ALogP 2.42, HBA 9, HBD 4, PSA 186.56, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](N1CCCC1=O)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: IRCSMPPIHNRCHT-NPDWYKJASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 745, ALogP 2.87, HBA 7, HBD 3, PSA 165.3, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: TUGCYOIYHXSOKI-AHUXVUCJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 816.12, ALogP 3.24, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: NAEFTBYPSLMAJV-ULNABUBSSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 816.12, ALogP 3.24, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: VMGAVHOARRCARD-BVZDXHHWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 802.1, ALogP 2.85, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: IQGJMNCUACIRBB-LDFRYFKTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 856.19, ALogP 4.16, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: HPKSTJTTXUFYNM-BOMYSYMSSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 842.16, ALogP 3.77, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: XONCCNBWLVICPL-BOJPUYJCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 842.16, ALogP 3.77, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: XONCCNBWLVICPL-UPQPDWJYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 842.16, ALogP 3.77, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: VNMXHBWOMGLDIH-ZPWJQIKTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 828.13, ALogP 3.38, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: VNMXHBWOMGLDIH-NEJAIESCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 828.13, ALogP 3.38, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CN(C(C)C)C1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: ACYQAVZVIPDFCX-CCPULYBBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 828.13, ALogP 3.24, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CCF)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: XGAYJOVUJFIQOJ-ULNABUBSSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 834.11, ALogP 3.19, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: NAEFTBYPSLMAJV-LRBUVLLBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 816.12, ALogP 3.24, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: VMGAVHOARRCARD-ZLXSMMRFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 802.1, ALogP 2.85, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CN(C(C)C)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: RNFSHHKIOKRDGR-VSFWOHBFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 802.1, ALogP 2.7, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: HUYACAOSSLGCFG-NOPFHCFISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 830.15, ALogP 3.63, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: XSKKSWVGQBWSOZ-UJOVXDIXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 856.19, ALogP 4.16, HBA 8, HBD 4, PSA 177.33, QED 0.2