lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: MFUAEIOTKOVDAO-QBYKQQEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.72, ALogP 4.56, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: XDOJMSWIEDHLDH-QBYKQQEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.73, ALogP 3.54, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: GSNIWLBCMYPWGD-DUZWKJOOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.75, ALogP 3.67, HBA 6, HBD 4, PSA 110.77, QED 0.34
Compound (SMILES): CC(=O)O.CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1
InChIKey: UOSCNFXHFQGTSW-XCCPJCIBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 586.84, ALogP 4.94, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: IQMFFQDGMPOQDR-CLSOAGJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.67, ALogP 2.5, HBA 6, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(=O)=O)c1.Cl
InChIKey: RMDHRMNJNQHDMF-PEADMDKFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.63, ALogP 1.97, HBA 6, HBD 4, PSA 110.77, QED 0.42
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: MVNXUQXYYCTRQV-RGJHRIFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 628.72, ALogP 4.49, HBA 6, HBD 3, PSA 103.67, QED 0.24
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4ccccc4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: QOSAABGGKPWLBK-RGJHRIFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 560.72, ALogP 3.48, HBA 6, HBD 3, PSA 103.67, QED 0.28
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: XPXCMSURWXUQCD-DMCZFVKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.74, ALogP 3.61, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: NJBBCELIPVNAQQ-VYVVXECBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.84, ALogP 4.88, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChIKey: MOFVSTNWEDAEEK-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): O=C(NNc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BHOWIDMCXQDEDF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.37, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(NNc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: MRUZONZFWMDWAL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 304.82, ALogP 4, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NNc1cccc(Cl)c1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: SIZSAXHDKYUPLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 339.27, ALogP 4.65, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NNc1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: ONRURMYURNEGTK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 339.27, ALogP 4.65, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NNc1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: FRXNPXJZSLQKDU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.36, ALogP 2.74, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(NNc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: VHWUIFXTNWIXCL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 271.36, ALogP 2.74, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: FXLJWOWLNCXDCJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 399.93, ALogP 6.27, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(F)cc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: VCTHRPMMDKRYPK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.92, ALogP 6.41, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(Cc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UJHFTEDLBITHDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.95, ALogP 6.2, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(C(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NYCVQZBNPJYEDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.94, ALogP 5.9, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(OC)cc2)C(=O)NO)cc1
InChIKey: ZUAZPXLMAVHRDA-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.5, ALogP -0.17, HBA 8, HBD 4, PSA 160.13, QED 0.28
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BCGORVDYJLTYKW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 489.44, ALogP -0.37, HBA 10, HBD 4, PSA 227.95, QED 0.19
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPKIDRAXEHHNGA-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.34, ALogP 1.12, HBA 6, HBD 4, PSA 141.67, QED 0.34
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccccc1C(F)(F)F)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: CXFIAAHFJJRRLJ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 535.44, ALogP 1.86, HBA 6, HBD 4, PSA 141.67, QED 0.23
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-IRROGDNISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-PHTWQSKTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: STVPNNWNBWFITL-UKILVPOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.66, ALogP 2.44, HBA 6, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: DQIGOMGFXAMGLH-ITOBZAKTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells after 4 hrs by spectrophotometer
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.62, ALogP 1.9, HBA 6, HBD 3, PSA 103.67, QED 0.45
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](COCc2ccccc2)NS(C)(=O)=O)CSC1(C)C
InChIKey: FVWJNNPPYIEWMC-XFBWMNOSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 696.89, ALogP 2.51, HBA 8, HBD 4, PSA 154.14, QED 0.19
Compound (SMILES): CC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIKey: SBCMIWALEXCSHU-MLMSKLGMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 660.84, ALogP 3.1, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): COc1ccc(CSC[C@@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
InChIKey: DHUFMXQAHWQVFA-MLMSKLGMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 742.99, ALogP 3.24, HBA 9, HBD 4, PSA 154.14, QED 0.17
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS(=O)(=O)c2ccc(Cl)cc2)NS(C)(=O)=O)CSC1(C)C
InChIKey: PAOJVONJUSCBHR-RRGQHJHPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 765.38, ALogP 2.42, HBA 9, HBD 4, PSA 179.05, QED 0.19
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIKey: WYWCKGFEBYECKV-XFBWMNOSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 729.32, ALogP 3.01, HBA 8, HBD 4, PSA 161.98, QED 0.21
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIKey: NGYOPWDMSVAJJM-XFBWMNOSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 712.87, ALogP 2.5, HBA 8, HBD 4, PSA 161.98, QED 0.2
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS(=O)(=O)c2cccc3ccccc23)NS(C)(=O)=O)CSC1(C)C
InChIKey: JPMHAERJNUZPPC-CQTJZZDYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 780.99, ALogP 2.92, HBA 9, HBD 4, PSA 179.05, QED 0.15
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIKey: NYWNZCXQNAGWLE-XTMUJBCUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 744.94, ALogP 3.51, HBA 8, HBD 4, PSA 161.98, QED 0.16
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS(=O)(=O)c2ccc3ccccc3c2)NS(C)(=O)=O)CSC1(C)C
InChIKey: GXYYGOCAKCWVMR-GJZXTFMBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 780.99, ALogP 2.92, HBA 9, HBD 4, PSA 179.05, QED 0.15
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIKey: YGKVWMOQJNTBFR-OQIMXIDESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 744.94, ALogP 3.51, HBA 8, HBD 4, PSA 161.98, QED 0.16
Compound (SMILES): O=C(NNc1cccc2cnccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: SOSMQJCJZJZIFO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 321.42, ALogP 3.89, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: ZQKFSJQXALUJCS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP-induced ethidium uptake
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.42, ALogP 3.89, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=C(NNc1cccc2nc(Cl)ccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: ROUFTXDQIIVIBB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 355.87, ALogP 4.55, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC1C3)C2
InChIKey: RGOLTNUONPPPTG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 307.4, ALogP 3.5, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NNc1cccc2ncccc12
InChIKey: QTVKEAVSBKUYCG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.45, ALogP 4.28, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccccc1
InChIKey: JHKCSRBLMSDCML-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 199.23, ALogP 0.51, HBA 3, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(Oc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NOBNEGOCMCJSIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.92, ALogP 6.4, HBA 4, HBD 0, PSA 39.94, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HYLCZNXUPJNYNR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 389.89, ALogP 4.79, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: DLCWGHYEPISYHV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.37, ALogP 6.93, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): Cn1c(-c2ccc(-n3cccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JPLLVYRQKLXUGS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.9, ALogP 5.4, HBA 4, HBD 0, PSA 35.64, QED 0.47
Compound (SMILES): Cn1c(-c2ccc(-c3nccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UVSPAWUXRFWMOR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.94, ALogP 5.73, HBA 5, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FZONFSJIDBMCOM-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 579.35, ALogP 1.21, HBA 6, HBD 4, PSA 141.67, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(OC)cc2OC)C(=O)NO)c(OC)c1
InChIKey: NUJPTPCEVGHZJB-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 519.55, ALogP -0.15, HBA 10, HBD 4, PSA 178.59, QED 0.22
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCC(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)C(=O)NO)cccc12
InChIKey: CZJNIILYDQDLMZ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 585.71, ALogP 2.26, HBA 8, HBD 4, PSA 148.15, QED 0.16
Compound (SMILES): O=C(NO)[C@H](CCCNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: JCIYJOANUUNJFK-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.5, ALogP 0.6, HBA 6, HBD 4, PSA 141.67, QED 0.25
Compound (SMILES): Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: LHLGUOHREUTYTO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 397.48, ALogP 4.04, HBA 6, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): Cc1ccn(CCC2CCCC2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: UGOPZRICVJBSEN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.45, ALogP 3.93, HBA 5, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): Cc1ccn(-c2ccccc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: LHHCZOUDWJLWHD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.38, ALogP 3.34, HBA 5, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): Cc1ccn(-c2ccc(C(C)(C)C)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: OLGFKJJJBLWTNP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 384.48, ALogP 4.64, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-LCCWGKBJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-SLLHVTCXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1
InChIKey: ZGJYGQLGSXWEMY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 302.34, ALogP 3.09, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): Oc1ccc(Cc2nnc3ncc(-c4ccccc4)cn23)cc1
InChIKey: PDWRZBSKQUYRCV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 302.34, ALogP 3.09, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccccc4)cn23)cc1
InChIKey: AIZTYZRNBCCRMR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 301.35, ALogP 3.69, HBA 4, HBD 1, PSA 50.42, QED 0.63
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccc(F)cc5)nn34)ccnc2c1
InChIKey: HZBHYZXMLODTCA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.4, ALogP 4.07, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: LTKIILYBJZQLLW-PEVLCXCCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C=C(Br)Br)N3C)cc1.Cl
InChIKey: OHTMMULBWQHGBT-JRJWNBDDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 399.17, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: DNTKPSJIKIXCOA-VZXSFKIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 419.59, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2C=C(Br)Br)N3C)cc1.Cl
InChIKey: OHTMMULBWQHGBT-AAPAXJHYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 399.17, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: DNTKPSJIKIXCOA-BPNKVWISSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.59, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC(Cl)(C3)C1)C2
InChIKey: CYHYJGARVSULIA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 355.87, ALogP 4.26, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): CCC12CC3CC(C1)CC(C(=O)NNc1cccc4ncccc14)(C3)C2
InChIKey: RAJZQEGBKJYJIK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 349.48, ALogP 4.67, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: YPJOCOJIDCUMRT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 337.42, ALogP 3.01, HBA 4, HBD 3, PSA 74.25, QED 0.75
Compound (SMILES): COc1ccc(C2(C(=O)NNc3cccc4ncccc34)CCCCC2)cc1
InChIKey: XJSCYFHIZWNRFK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.47, ALogP 4.59, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): O=C(NNc1cccc2ncccc12)C1(c2ccccc2F)CCCCC1
InChIKey: SGNWRWYLGDKDCE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.44, ALogP 4.72, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): C[C@H]1C[C@@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O
InChIKey: FAIZHPBXQAJJPL-XUZZJYLKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Transactivation of mouse PPARdelta expressed in CV1 cells
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.57, ALogP 6.86, HBA 2, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2COC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: NVEGRZMDXHGAHQ-ZBBDYMFJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane by liquid scintillation counting
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 862.83, ALogP -5.11, HBA 22, HBD 13, PSA 346.06, QED 0.08
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-AIFLABODSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChIKey: KOAPDMKKECXPHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.43, ALogP 4.96, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O
InChIKey: HCOZRFYGIFMIEX-UHFFFAOYSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Competitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: FTODBIPDTXRIGS-ZDUSSCGKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@@H]1C[C@H]25
InChIKey: YILKZADAWNUTTB-GKLMHSAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat central nervous system membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.46, ALogP 2.02, HBA 6, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@@]23CC[C@H]1[C@@]4(CO)C(=O)OC
InChIKey: SJFXTBHAODZALL-PEZZAXBTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]pCl-DPDP from delta opioid receptor in rat central nervous system membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 2, HBA 6, HBD 2, PSA 73.24, QED 0.6
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12
InChIKey: SZMQXDYEGKRZDG-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: YHLLABKHTFWHSZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12
InChIKey: OKRNDQLCMXUCGG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: c-Raf Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: FFULTBKXWHYHFQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CN1CCCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(C3CCCCN3)c(O)cc(O)c12
InChIKey: QNBKXTFSOOMMAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 3.69, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): COc1cc(O)c(C2CCCCN2C)c2oc(-c3ccccc3)cc(=O)c12
InChIKey: XLJBNMLKEZOFPM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.33, HBA 5, HBD 1, PSA 62.91, QED 0.75
Compound (SMILES): C=C(CO)C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12
InChIKey: NOZAJYKZMCFNFG-DGKKXOEVSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 13730 nM (pChEMBL 4.860000133514404)
Descriptors: MW 348.4, ALogP 1.59, HBA 6, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: LYGRISUQIZNHGM-IVABAYMNSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 484.37, ALogP -1.26, HBA 14, HBD 9, PSA 243.9, QED 0.18
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: RATQVALKDAUZBW-XPMKZLBQSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): O=C(OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: RJINLRBSXMOGAQ-UEKZKNBCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of His-6-tagged Coxsackievirus B3 3C protease expressed in Escherichia coli BL21(DE3) using Asp-Glu-EDANS-(5-((2-aminoethyl)amino)naphthalene-1-sulfonic acid)-MSAIFQGPISK-DABCYL (4-((4-(dimethylamino)phenyl)azo)benzoic acid) as peptide substrate by fluorescence-based absorbance assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): CC(=O)NC(Cc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C(N)=O
InChIKey: KXEIHSJWMMQALK-YDSQADTNSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60v-abl tyrosine kinase from Abelson murine leukemia virus
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 710.43, ALogP -0.98, HBA 16, HBD 9, PSA 343.12, QED 0.09
Compound (SMILES): CC(=O)NCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RYCGXPKBRQHEJG-IDTAVKCVSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 591.3, ALogP -1.9, HBA 15, HBD 8, PSA 300.03, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: QGACYUJEBNEZKO-XNIJJKJLSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 583.28, ALogP 0.46, HBA 15, HBD 6, PSA 268.13, QED 0.18
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O
InChIKey: YKLMGKWXBLSKPK-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.43, ALogP 3.48, HBA 5, HBD 2, PSA 96.34, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)Oc3ccc(/C=C/[N+](=O)[O-])cc3)cc2)[C@@H](O)[C@H]1O
InChIKey: UHYWUEAMUOPMRO-YSKCLZGSSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.55, ALogP 0.9, HBA 15, HBD 3, PSA 232.12, QED 0.11
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: UTMLAQRGHJCWRX-RWYVROSXSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 628.58, ALogP 0.91, HBA 16, HBD 3, PSA 241.35, QED 0.1
Compound (SMILES): CC(C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: RYMKTVKTAIKRTD-VAWYXSNFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.42, ALogP 2.84, HBA 6, HBD 1, PSA 115.61, QED 0.44
Compound (SMILES): Cl.NCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: BIEFIDOLFNKVHX-NBYYMMLRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.41, ALogP 1.39, HBA 7, HBD 2, PSA 141.63, QED 0.39
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIKey: KNWYXKACVOBABE-WLFRDLTRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.59, ALogP 2.67, HBA 9, HBD 2, PSA 171.01, QED 0.2
Compound (SMILES): CCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: WLWIMKWZMGJRBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 208.26, ALogP 2.18, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: FUJQYXNKCSRFSS-GHYUOPHCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.48, ALogP 1.41, HBA 8, HBD 3, PSA 182.01, QED 0.25
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](C)C(=O)NCCN.Cl
InChIKey: WKNHPIQCUZYALH-YLQUNAGVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 533.56, ALogP 0.4, HBA 9, HBD 4, PSA 199.83, QED 0.17
Compound (SMILES): COC[C@@H]([C@H](O)[C@H](O)C(=O)N[C@H](C)C[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIKey: MDHVPFKPZGGNLB-KWKPKXEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Observed inhibition activity of the compounds against protein phosphatases 1 (PP1)
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1023.21
Compound (SMILES): C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIKey: NIKHGUQULKYIGE-OTCXFQBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.46, ALogP 5.04, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: AQZGKOBMIMVGMG-XNIJJKJLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 ATPase activity expressed in baculovirus infected insect cells preincubated for 30 mins followed by ATP addition measured after 20 mins by colorimetric method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.41, ALogP -0.46, HBA 12, HBD 3, PSA 179.75, QED 0.34
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: FGKGRDOTGFSFDX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 36161 nM (pChEMBL 4.440000057220459)
Descriptors: MW 266.25, ALogP 2.39, HBA 4, HBD 0, PSA 60.44, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: QAPBFSPWHZVWSZ-WGQQHEPDSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.53, ALogP 0.69, HBA 12, HBD 4, PSA 191.78, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: ATHXIKWXFMQKIY-ZDXOVATRSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 540.56, ALogP 0.36, HBA 12, HBD 4, PSA 191.78, QED 0.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)NCCCc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: HKKNAWHSWGQGFV-PTGPVQHPSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 568.61, ALogP 0.8, HBA 12, HBD 4, PSA 191.78, QED 0.16