lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1OC)=C1C(=O)OC(CO)C1=O
InChIKey: YKDAGORLJXJUPV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)OC(CO)C1=O
InChIKey: XYFKHXMRFZPURY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: QVEWCURGCSBRER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.59, ALogP 4.35, HBA 7, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: YZEYKJWFONXNBD-MWZUOBOASA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to full length Hepatitis C virus genotype 1b NS4B expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 765.93, ALogP 3.91, HBA 10, HBD 3, PSA 182.33, QED 0.35
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of Hepatitis C virus NS3-4A protease genotype 2a
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(O)cc2)cc1
InChIKey: AHDPJKYOQXMDIX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.41, ALogP 3.07, HBA 5, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LHUGWXWDPVKZOS-DBXVSBKESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 483.61, ALogP 1.92, HBA 4, HBD 5, PSA 132.19, QED 0.43
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(CN(C)C)c3ccccc23)NC1=O
InChIKey: OEZSNGIQMOKVLE-OHCFRWENSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Competitive inhibition of HDAC3/NCoR2 using Ac-Lys(Ac)-AMC as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 540.71, ALogP 1.91, HBA 6, HBD 4, PSA 124.57, QED 0.41
Compound (SMILES): O=C(Nc1ccccn1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: NAPZSTOOVHXHKA-UPDNOGQMSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation activity at mGlu7 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.3, ALogP 2.05, HBA 5, HBD 2, PSA 83.81, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AVPFAK(5-FAM)K (Hid-FAM) from cIAP2 BIR2 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of CAMK1D by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: SGFJAJFBGVAOFW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 497.57, ALogP 3.4, HBA 6, HBD 4, PSA 145.69, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition by displacing [3H]CCK-8S against Cholecystokinin type B receptor of rat pancreatic membranes
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: QZHBYNSSDLTCRG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1529.85 nM (pChEMBL 5.820000171661377)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: WNPNNLQNNJQYFA-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 H203A mutant expressed in HEK293 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMBKHRMAGYYBJM-JAXOOIEVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A in presence of 2 mM DTT
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A in presence of 2 mM DTT
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1056.3 nM (pChEMBL 5.980000019073486)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of Hepatitis C virus NS3-4A protease genotype 2b
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(CN(C)C)c3ccccc23)NC1=O
InChIKey: OEZSNGIQMOKVLE-OHCFRWENSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.71, ALogP 1.91, HBA 6, HBD 4, PSA 124.57, QED 0.41
Compound (SMILES): O=C(Nc1ccccn1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: NAPZSTOOVHXHKA-UPDNOGQMSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation activity at mGlu8 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.3, ALogP 2.05, HBA 5, HBD 2, PSA 83.81, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: Max-like protein X (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH92
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: SGFJAJFBGVAOFW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.57, ALogP 3.4, HBA 6, HBD 4, PSA 145.69, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition by displacing [3H]CCK-8S against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: QZHBYNSSDLTCRG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A
Measurement: EC50 = 1.666 nM (pChEMBL 8.779999732971191)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: WNPNNLQNNJQYFA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 D262A mutant expressed in HEK293 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMBKHRMAGYYBJM-JAXOOIEVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A in presence of 20 mM DTT
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A in presence of 20 mM DTT
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as potentiation of daunorubicin-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of Hepatitis C virus NS3-4A protease genotype 3a
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHEK1 by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: WNPNNLQNNJQYFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 E275A mutant expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A in presence of 100 mM DTT
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A in presence of 100 mM DTT
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as substrate in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHEK2 by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 E277A mutant expressed in HEK293 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B in presence of 2 mM DTT
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B in presence of 2 mM DTT
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as substrate in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CSNK1D by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 V280A mutant expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B in presence of 20 mM DTT
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B in presence of 20 mM DTT
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of DAPK3 by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against rat brain Cholecystokinin type B receptor expressed in CHO cells.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 H281A mutant expressed in HEK293 cells
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B in presence of 100 mM DTT
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B in presence of 100 mM DTT
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease pre-incubated for 30 mins before TRF peptide substrate addition and measured after 1 hr by time resolved fluorescence assay
Measurement: Ki < 0.016 nM (pChEMBL 10.795999526977539)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by fluorescence polarization-based competition assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of inositol phosphate production induced by Cholecystokinin type B receptor (0.5 nM)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 W283A mutant expressed in HEK293 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV subtype 1b NS3 protease D168T mutant pre-incubated for 30 mins before TRF peptide substrate addition and measured after 1 hr by time resolved fluorescence assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR2 domain (unknown origin) by fluorescence polarization-based competition assay
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Inhibition of EPHB1 by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 I284A mutant expressed in HEK293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV subtype 1b NS3 protease D168A mutant pre-incubated for 30 mins before TRF peptide substrate addition and measured after 1 hr by time resolved fluorescence assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1-BIR3 domain (unknown origin)
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 E288A/L290A mutant expressed in HEK293 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV subtype 1b NS3 protease D168E mutant pre-incubated for 30 mins before TRF peptide substrate addition and measured after 1 hr by time resolved fluorescence assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2-BIR3 domain (unknown origin)
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV subtype 1b NS3 protease D168G mutant pre-incubated for 30 mins before TRF peptide substrate addition and measured after 1 hr by time resolved fluorescence assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Binding affinity to ML-IAP-BIR domain (unknown origin)
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV subtype 1b NS3 protease D168V mutant pre-incubated for 30 mins before TRF peptide substrate addition and measured after 1 hr by time resolved fluorescence assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK-biotin from N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold after 1 hr by DELFIA
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV subtype 1b NS3 protease D168Y mutant pre-incubated for 30 mins before TRF peptide substrate addition and measured after 1 hr by time resolved fluorescence assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35