lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)c(Cl)c3)cc2)CC1
InChIKey: FHQNFMXCPJYSPV-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.06, ALogP 4.28, HBA 4, HBD 0, PSA 12.96, QED 0.69
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4o3)cc2)[nH]1)C(C)C
InChIKey: QKFUCROVTLGTAV-VOIOCNMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Q30R mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 778.91, ALogP 6.97, HBA 9, HBD 4, PSA 187.78, QED 0.11
Compound (SMILES): COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC
InChIKey: ZXNSGRMQSJUSGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Binding affinity to human NEK6
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.41, ALogP 1.89, HBA 10, HBD 1, PSA 123.09, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(CC#Cc2ccnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)CC1
InChIKey: YLOHWEBOWAAUCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) after 40 mins by ADP-Glo luminescent kinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 621.67, ALogP 4.51, HBA 8, HBD 1, PSA 113.96, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BBRINJUWZRLWKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) after 40 mins by ADP-Glo luminescent kinase assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 627.69, ALogP 3.31, HBA 8, HBD 1, PSA 121.8, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: PSEOWXHNKGQICS-RBUKOAKNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human recombinant PDE4B1 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 382.5, ALogP 4.56, HBA 4, HBD 0, PSA 51.13, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn(C)n2)cc1
InChIKey: OKHIBGYAOMMETC-URLMMPGGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human recombinant PDE4B1 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 598.75, ALogP 5.98, HBA 9, HBD 0, PSA 103.96, QED 0.15
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnnn2C)cc1
InChIKey: ARSHVDLLDUTOKJ-URLMMPGGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human recombinant PDE4B1 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 598.75, ALogP 5.98, HBA 9, HBD 0, PSA 103.96, QED 0.15
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-n2ccnc2)cc1
InChIKey: FLCHWTIQFVHCMK-IOWSJCHKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human recombinant PDE4B1 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 582.75, ALogP 6.97, HBA 7, HBD 0, PSA 78.18, QED 0.14
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCn1cnc2ncncc21
InChIKey: FZHQFKLHOFLUQF-LOSJGSFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human recombinant PDE4B1 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 542.68, ALogP 5.55, HBA 8, HBD 0, PSA 94.73, QED 0.2
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(C(=O)O)cc1
InChIKey: NZTAZJDYGSXAMS-WUFINQPMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human recombinant PDE4B1 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 560.69, ALogP 6.48, HBA 6, HBD 1, PSA 97.66, QED 0.19
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)cc12
InChIKey: YJEWWDKIRUDLFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 269.27, ALogP 3.34, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)cc12
InChIKey: RJVXWJADDFXFIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 265.31, ALogP 3.51, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
InChIKey: GXNFWDRMXAHNFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 308.38, ALogP 3.27, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cc2c(Cl)cccc12
InChIKey: PSAPXCDMAWQOJF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 323.7, ALogP 4.87, HBA 1, HBD 1, PSA 32.86, QED 0.68
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(Cl)cccc3c(=O)[nH]2)cc1
InChIKey: LWWSXSBZBWFWOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.8, ALogP 3.91, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(F)cccc3c(=O)[nH]2)cc1
InChIKey: RNACJATVMVJMRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.35, ALogP 3.4, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): CN(C)Cc1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1
InChIKey: HBXVMXCXZVJWOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 278.36, ALogP 3.26, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
InChIKey: AUNVTZZLENFGSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 292.38, ALogP 3.57, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: XSLBJAWWMSEALX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.42, ALogP 3.34, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)cc12
InChIKey: RDAGLFLFHKNHGG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.46, ALogP 3.25, HBA 3, HBD 1, PSA 39.34, QED 0.79
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc12
InChIKey: ZAVBKFISCRSHAT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 375.52, ALogP 4.03, HBA 3, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CC(N(C)C)C4)cc3)cc12
InChIKey: JLOUFGFIGANPBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.46, ALogP 3.25, HBA 3, HBD 1, PSA 39.34, QED 0.79
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12
InChIKey: ZZCWXOKQTXSKMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 333.44, ALogP 2.91, HBA 3, HBD 2, PSA 48.13, QED 0.77
Compound (SMILES): N=C(N)NC(=N)N/C(=N/O)c1nonc1N
InChIKey: QDFLGWBZRQJVTM-UHFFFAOYSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Mus musculus
UniProt: O08967
Assay: Antagonist activity at mouse GRP1-PH domain (1 to 127 residues) assessed as reduction in PI(3,4,5)P3/GRP1-PH interaction after 30 mins by competitive SPR analysis
Measurement: IC50 = 24920 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.19, ALogP -2.2, HBA 8, HBD 7, PSA 195.31, QED 0.12
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)c1ccccc1
InChIKey: HJSCTTBVVQYFAJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Antagonist activity at human AKT1-PH domain (1 to 121 residues) assessed as reduction of AKT1-PH interaction with PC/PE/PS/PI(3,4,5)P3 after 30 mins by competitive SPR analysis
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 246.23, ALogP 0.4, HBA 7, HBD 4, PSA 133.41, QED 0.26
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)c1ccccc1N
InChIKey: YTZSEUAWBCUYCT-UHFFFAOYSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Mus musculus
UniProt: O08967
Assay: Antagonist activity at mouse GRP1-PH domain (1 to 127 residues) assessed as reduction in PI(3,4,5)P3/GRP1-PH interaction after 30 mins by competitive SPR analysis
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 261.25, ALogP -0.02, HBA 8, HBD 5, PSA 159.43, QED 0.17
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)N1CCCN=C1N
InChIKey: XZALCVQZUCMEJE-UHFFFAOYSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Mus musculus
UniProt: O08967
Assay: Antagonist activity at mouse GRP1-PH domain (1 to 127 residues) assessed as reduction in PI(3,4,5)P3/GRP1-PH interaction after 30 mins by competitive SPR analysis
Measurement: IC50 = 11540 nM (pChEMBL 4.940000057220459)
Descriptors: MW 267.25, ALogP -1.67, HBA 9, HBD 5, PSA 175.03, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)NO)c2)cc1
InChIKey: GGOMUUCAQVUHPY-WOJGMQOQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.64, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): CN(/N=C/c1cccc(C(=O)NO)c1)C(=O)c1ccc(N(C)C)cc1
InChIKey: XGKPUBHBZZHFGK-XDHOZWIPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.98, HBA 5, HBD 2, PSA 85.24, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1
InChIKey: HHDICTUTXIOTBC-WOJGMQOQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 by fluorimetry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.36, ALogP 1.64, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): CN(/N=C/c1ccc(C(=O)NO)cc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: YOJNZHSNJLHVML-XDHOZWIPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 by fluorimetry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.38, ALogP 1.98, HBA 5, HBD 2, PSA 85.24, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: YBJMRJLHXVKOOB-XDHOZWIPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 by fluorimetry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.38, ALogP 2.03, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): C/C(=N\N(C)C(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: JCTMSWPCFNKFGT-DEDYPNTBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 by fluorimetry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 354.41, ALogP 2.37, HBA 5, HBD 2, PSA 85.24, QED 0.49
Compound (SMILES): CSc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIKey: LNAPKMDXHWIJOO-UXXRCYHCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 341.39, ALogP -0.3, HBA 8, HBD 4, PSA 111.74, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1
InChIKey: WFOMIPBJAVASTI-IBEHDNSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as glucagon stimulated glycogen content after 3 hrs by colorimetric GOD method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.34, ALogP -1, HBA 9, HBD 4, PSA 130.2, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4cc(O)ccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NIISQLDYQPIYIM-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 361.35, ALogP -0.16, HBA 8, HBD 5, PSA 131.97, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3cc4ccccc4c4ccccc34)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CVSJVTYANOYZHD-QMCAAQAGSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 1.29, HBA 7, HBD 4, PSA 111.74, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PABJJEAAACZXBV-UXXRCYHCSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.3, ALogP -1.29, HBA 9, HBD 4, PSA 130.2, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AVDNKXXKSPSFFF-IBEHDNSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.33, ALogP -1.25, HBA 9, HBD 4, PSA 130.2, QED 0.52
Compound (SMILES): CC(=O)OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HATURVJNRRIAJG-WSGIOKLISA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.5, ALogP 2.42, HBA 11, HBD 0, PSA 136.02, QED 0.42
Compound (SMILES): OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: WMJHXDWUTXRNRV-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SK2 (unknown origin)
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FLDBNMYJUMAXDQ-TURZUDJPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SK1 using D-erythro sphingosine as substrate and gamma[33P]ATP by Lineweaver-Burk plot analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 519.65, ALogP 5.66, HBA 5, HBD 2, PSA 104.7, QED 0.29
Compound (SMILES): COc1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: XZHOMAAPWRRUNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 338.36, ALogP 2.7, HBA 6, HBD 0, PSA 64.8, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)cccc12
InChIKey: OCAUVFOIGYGYRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.78, ALogP 3.35, HBA 5, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(CO)cc3)cccc12
InChIKey: WULUTTPQLCZADQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.36, ALogP 2.18, HBA 6, HBD 1, PSA 75.8, QED 0.79
Compound (SMILES): Nc1cccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)c1
InChIKey: PCIXXCKWVSXZOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 2.27, HBA 6, HBD 1, PSA 81.59, QED 0.73
Compound (SMILES): NC(=O)c1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: YTFUUSYLKKGBDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 1.79, HBA 6, HBD 1, PSA 98.66, QED 0.77
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccnc3)cccc12
InChIKey: APSGQGOZBXGRLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 2.09, HBA 6, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccs3)cccc12
InChIKey: PEIYZILKGSVLKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccsc3)cccc12
InChIKey: VVPZQPLKOPNVER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4ccccc34)cccc12
InChIKey: HSONTPGVHUWDEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.4, ALogP 3.84, HBA 5, HBD 0, PSA 55.57, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QEKJYEIMQCTVHJ-CWBXHPNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 557.6, ALogP 0.7, HBA 6, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IQQYNQGXQCQOIG-CWBXHPNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 557.6, ALogP 0.7, HBA 6, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXGIXGFYQQZLSO-CMOCDZPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 593.58, ALogP 0.95, HBA 6, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXGIXGFYQQZLSO-KJJMTIBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.58, ALogP 0.95, HBA 6, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): Oc1ccc(Nc2nnc(-c3ccc(I)cc3)o2)cc1
InChIKey: KJZSUSWRVAYKBL-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SK2 assessed as production of [32P] S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gamma32P]-ATP relative to control
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 379.16, ALogP 3.79, HBA 5, HBD 2, PSA 71.18, QED 0.54
Compound (SMILES): Clc1ccc(-c2nnc(NCc3ccncc3)o2)cc1
InChIKey: VFNKVKAGOIOUIW-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SK2 assessed as production of [32P] S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gamma32P]-ATP relative to control
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 286.72, ALogP 3.4, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): Nc1cc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1
InChIKey: YFALKJSXAAGGLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 17620 nM (pChEMBL 4.75)
Descriptors: MW 328.38, ALogP 3.3, HBA 4, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1
InChIKey: NAJMQZHVNVHXHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.36, ALogP 2.69, HBA 5, HBD 2, PSA 93.79, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(F)c2n1
InChIKey: NKBDQIYAOAYCQN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccc(F)cc2n1
InChIKey: JHWYFIOMMXUNLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(F)ccc2n1
InChIKey: FXEKVOFVBKRJOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Cl)c2n1
InChIKey: PLPSXOGQVXXHEJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.81, ALogP 3.34, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Br)c2n1
InChIKey: ZGGUPIXOOBTEEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.26, ALogP 3.45, HBA 5, HBD 2, PSA 93.79, QED 0.54
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(I)c2n1
InChIKey: YEWWDZNGTIGCDT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 455.26, ALogP 3.29, HBA 5, HBD 2, PSA 93.79, QED 0.46
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(C(F)(F)F)c2n1
InChIKey: VNFYEAXYLYCUEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.36, ALogP 3.71, HBA 5, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): CSc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: DVGQDYYVGLUGNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 375.46, ALogP 3.41, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: YPBFJYIQXMDNOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 4743 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.46, ALogP 2.09, HBA 7, HBD 2, PSA 127.93, QED 0.53
Compound (SMILES): N#Cc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: YACYXBXLISLWRE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.37, ALogP 2.56, HBA 6, HBD 2, PSA 117.58, QED 0.58
Compound (SMILES): COc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: QUKCQGCIXGTFIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.39, ALogP 2.7, HBA 6, HBD 2, PSA 103.02, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1
InChIKey: GVEURWJFYNZAPS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.36, ALogP 3.59, HBA 6, HBD 2, PSA 103.02, QED 0.53
Compound (SMILES): Cn1nccc1-c1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: HBBCOXFAYIQYMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 6037 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.45, ALogP 3.09, HBA 7, HBD 2, PSA 111.61, QED 0.47
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(-c3cncnc3)c2n1
InChIKey: KOGRSSNNCJISAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.44, ALogP 3.15, HBA 7, HBD 2, PSA 119.57, QED 0.47
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(Cl)cc(Cl)c2n1
InChIKey: VFXYYNOEPIQROX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.25, ALogP 4, HBA 5, HBD 2, PSA 93.79, QED 0.54
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(F)c(F)cc2n1
InChIKey: RFBOIDHBCYJRIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.34, ALogP 2.97, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)c2cccc(F)c2n1
InChIKey: FDHGUGPDCVKNFJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.31, ALogP 2.28, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Nc1nc(C(=O)NCC2CCCCC2)c2cccc(F)c2n1
InChIKey: OPVPJFZOIIIYNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.35, ALogP 2.66, HBA 4, HBD 2, PSA 80.9, QED 0.91
Compound (SMILES): Cc1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)c1
InChIKey: HXRIKMSRKFZFAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 310.33, ALogP 2.59, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Cc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: GEINGBVACAIPDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1ccc2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: QGUBRXNQBNBOAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: OBMWWAPUDDHSLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 361.45, ALogP 1.94, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): COc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: HUMSEJOWKKKARF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c1
InChIKey: JHLOCZWRSOITNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: KTVPCPAJKQDVRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c1OC
InChIKey: LHTKXTFMQQIZQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 393.45, ALogP 1.34, HBA 8, HBD 2, PSA 113.51, QED 0.51
Compound (SMILES): COc1cc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c(OC)c1OC
InChIKey: HXFUVTWNRPNMFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 423.47, ALogP 1.35, HBA 9, HBD 2, PSA 122.74, QED 0.47
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: IWRVBCSYTDOZME-BZKUTMRRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 529.68, ALogP 7.13, HBA 5, HBD 1, PSA 70.14, QED 0.21
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: AAQLKKAYTCZUKU-AFPLUKJUSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 543.71, ALogP 7.52, HBA 5, HBD 1, PSA 70.14, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: VBWCDXJRQBKNIN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.43, ALogP 5.52, HBA 4, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3F)cc2)CC1
InChIKey: STNDOZHUBWEGIQ-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.61, ALogP 3.77, HBA 4, HBD 0, PSA 12.96, QED 0.72
Compound (SMILES): CN1CCCN(Cc2ccc(-c3cc(F)c(CN4CCCN(C)CC4)c(F)c3)cc2)CC1
InChIKey: YHIAWZNILKZQHL-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 442.6, ALogP 3.91, HBA 4, HBD 0, PSA 12.96, QED 0.7
Compound (SMILES): CN1CCNCC(Cc2ccc3ncccc3c2)C1
InChIKey: REFLGCZWCBZLRY-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 255.36, ALogP 1.93, HBA 3, HBD 1, PSA 28.16, QED 0.89
Compound (SMILES): CN1CCCN(Cc2ccc3ncccc3c2)CC1
InChIKey: DIQRHBUDTKMUNJ-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.36, ALogP 2.37, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CN1CCCN(Cc2ccc3ccccc3c2)CC1
InChIKey: LBYSAHLSOCYWOF-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 254.38, ALogP 2.98, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): O=C(O)Cc1cnc(Nc2n[nH]c3ccc(-c4ncccc4Cl)cc23)s1
InChIKey: WEPHZUOLCWCEHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.84, ALogP 4.11, HBA 6, HBD 3, PSA 103.79, QED 0.48
Compound (SMILES): Nc1n[nH]c2ccn(-c3ccccc3Cl)c(=O)c12
InChIKey: ACWHNYGRRGBSEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.68, ALogP 1.95, HBA 4, HBD 2, PSA 76.7, QED 0.7
Compound (SMILES): Cn1ccc(-c2cn(-c3ccccc3Cl)c(=O)c3c(N)n[nH]c23)n1
InChIKey: TXDFVBXSSUKLQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.77, ALogP 2.35, HBA 6, HBD 2, PSA 94.52, QED 0.59
Compound (SMILES): Nc1n[nH]c2c(-c3ccccn3)cn(-c3ccccc3Cl)c(=O)c12
InChIKey: URUGDNWDUVDOCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.77, ALogP 3.01, HBA 5, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccccc2)c2[nH]nc(N)c2c1=O
InChIKey: FGZMDFJRULIMAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.27, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: VVMMTCDXQMWVBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 320.36, ALogP 2, HBA 6, HBD 2, PSA 94.52, QED 0.59
Compound (SMILES): CC(C)C(C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: NIBPOBGOGLVDMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 300.37, ALogP 1.92, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CCC(C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: QBJJOQKBNNXVHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 286.34, ALogP 1.68, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)Cn1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: YODALXHGNBZTIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.34, ALogP 1.36, HBA 6, HBD 2, PSA 94.52, QED 0.76
Compound (SMILES): CCC(C(C)C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: KJKQUZPNTWUXMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 314.39, ALogP 2.31, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)C(C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72