lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: YKOJCIKYDZHWDT-UDMPHVCXSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Competitive inhibition of HDAC10 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.47, ALogP 3.06, HBA 5, HBD 3, PSA 79.18, QED 0.2
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: HRKITJYWVNASHR-PKNBQFBNSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Competitive inhibition of HDAC10 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.26
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1
InChIKey: MIOXQGMSPSEKCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.77, HBA 5, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: DBISXWCOHGUFSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.16, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: HYJWPTWQMAYKAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: DMZMMAPPHDCECB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 30 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 550.68, ALogP 5.3, HBA 5, HBD 2, PSA 115.22, QED 0.37
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagged human STAT3 C426A mutant (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 30 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: OCDKGOFASZWZBG-CSKARUKUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.46, ALogP 2.9, HBA 5, HBD 3, PSA 79.18, QED 0.37
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: QEULZLVHLYBHJN-ZRDIBKRKSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.25
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: IFKSLVQLRLKBBZ-ZRDIBKRKSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.51, ALogP 3.68, HBA 5, HBD 3, PSA 79.18, QED 0.24
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: YKOJCIKYDZHWDT-UDMPHVCXSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 356.47, ALogP 3.06, HBA 5, HBD 3, PSA 79.18, QED 0.2
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: HRKITJYWVNASHR-PKNBQFBNSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.26
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1
InChIKey: MIOXQGMSPSEKCA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 269.33, ALogP 2.77, HBA 5, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: DBISXWCOHGUFSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.36, ALogP 3.16, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: HYJWPTWQMAYKAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: DMZMMAPPHDCECB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 60 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.68, ALogP 5.3, HBA 5, HBD 2, PSA 115.22, QED 0.37
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagged human STAT3 C542S mutant (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 30 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: HYJWPTWQMAYKAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11 beta-HSD1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 10 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 1: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384).
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 60 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3 (127 to 722 residues) (unknown origin) incubated for 30 mins by MST assay
Measurement: Kd = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by fluorescence assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) by electrophoretic mobility shift assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by fluorescence assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Biological Assay Example 8: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Diazepam by the test compound was assayed at 37Â° C. with human recombinant cytochrome P450 2C19.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: MZKFILOLSANFFN-NVVUQHMZSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of full length human C-terminal His6-tagged CDK1/N-terminal GST-tagged CyclinB expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 307.31, ALogP 2.66, HBA 5, HBD 3, PSA 82.95, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: MZKFILOLSANFFN-NVVUQHMZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinA expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 307.31, ALogP 2.66, HBA 5, HBD 3, PSA 82.95, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: MZKFILOLSANFFN-NVVUQHMZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinE expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 307.31, ALogP 2.66, HBA 5, HBD 3, PSA 82.95, QED 0.43
Compound (SMILES): CN1CC2Cc3ccccc3C1c1ccccc12
InChIKey: CAPLZWSPLRNADS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 3.36, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): c1ccc2c(c1)CC1CNC2c2ccccc21
InChIKey: WJBGPJTZOSLZQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 3.02, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): NCC(OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: KIWGIRPVCUYQKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP 4.21, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): NCC(OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: KFVPLCBTGAXYHI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.75, ALogP 3.56, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): NCC(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: REEGNXUZOAFZKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 4.44, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: MZKFILOLSANFFN-NVVUQHMZSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length human N-terminal His6-tagged CDK6/N-terminal GST-tagged CyclinD3 expressed in sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.31, ALogP 2.66, HBA 5, HBD 3, PSA 82.95, QED 0.43
Compound (SMILES): COC(=O)c1oc2ccc(Cl)cc2c1-n1cccc1
InChIKey: UOCOYYDXZHMCSZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.69, ALogP 3.66, HBA 4, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): COc1ccc(C(C)=O)cc1COc1ccc(Cl)cc1Cl
InChIKey: VHGFKBILBUAVHQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 325.19, ALogP 4.78, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CCC(CC)CN1CCC[C@H](NC(=O)COc2ccc(F)c(Cl)c2)C1
InChIKey: DOJPIXGZWICHNA-HNNXBMFYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 370.9, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCOCC1
InChIKey: VLELQWKJMWBQCS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 504.63, ALogP 1.95, HBA 7, HBD 1, PSA 83.58, QED 0.61
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: QVSBULPGLKHZHX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 502.58, ALogP 2.01, HBA 9, HBD 1, PSA 93.34, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1-n1c(N)c(C(=O)N2CCOCC2)sc1=S
InChIKey: IAKMBIPWXBIDNQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.9, ALogP 2.98, HBA 7, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): Cc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1
InChIKey: FHLNURIOAVMSFC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.76, ALogP 3.21, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)COc1ccc(Cl)cc1Br
InChIKey: DZBKFDDKUXGKRM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85394 nM (pChEMBL 4.068999767303467)
Descriptors: MW 372.65, ALogP 3.47, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1Br
InChIKey: MZGWQBJDCPVQEF-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 363.24, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)Nc1ccc(Cl)cc1
InChIKey: YJBKORUNAYZNEE-UNOMPAQXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.91, ALogP 4.6, HBA 7, HBD 1, PSA 83.89, QED 0.46
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1
InChIKey: WZYRCZRIORHYMQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.58, ALogP 3.28, HBA 7, HBD 2, PSA 134.7, QED 0.36
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)s1
InChIKey: UKUDFJSUFSBCFD-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.41, ALogP 4.04, HBA 6, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2s1
InChIKey: ZUORCZYEOXPHGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 460.58, ALogP 3.96, HBA 6, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1.Cl
InChIKey: TUHBWAWVJIUCSZ-GXUZKUJRSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 33990 nM (pChEMBL 4.46999979019165)
Descriptors: MW 879.09, ALogP -0.93, HBA 19, HBD 4, PSA 277.33, QED 0.03
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cccc(Cl)c1Cl
InChIKey: ZAOYILIPHAHSJK-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1C
InChIKey: CPYIIHGSBLUWEM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1cc([N+](=O)[O-])c(NCCCCCCO)c([N+](=O)[O-])c1
InChIKey: LTKLOFXYNPMIFP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.31, ALogP 2.78, HBA 6, HBD 2, PSA 118.54, QED 0.41
Compound (SMILES): O=C1CSC(Nc2ccc(O)cc2)=N1
InChIKey: QCHXTRSZKFRYJX-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  35870 nM (pChEMBL 4.445000171661377)
Descriptors: MW 208.24, ALogP 1.43, HBA 4, HBD 2, PSA 61.69, QED 0.69
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NCCc1ccc(Cl)cc1
InChIKey: XDSZTTTWXJIRLU-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.8, ALogP 2.73, HBA 4, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: MBCVHPFSMIMELC-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71427 nM (pChEMBL 4.145999908447266)
Descriptors: MW 443.48, ALogP 2.57, HBA 8, HBD 1, PSA 113.22, QED 0.4
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc2)cc1
InChIKey: PTFPBSXVWYZXDN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 386.52, ALogP 3.91, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2cc(Cl)c(O)c(OC)c2)CC1
InChIKey: AHSFWYQZCWDSKR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 381.9, ALogP 4, HBA 5, HBD 1, PSA 59, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 29824.7 nM (pChEMBL 4.53000020980835)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1[nH]cnc2ncnc1-2
InChIKey: IPWMNOSWXXOIJR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.34, ALogP 2.45, HBA 10, HBD 1, PSA 167.04, QED 0.29
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIKey: JCPJESFIRRUNKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 440.46, ALogP 6.19, HBA 6, HBD 2, PSA 102.42, QED 0.33
Compound (SMILES): Cc1ccc(Oc2ccc(OCC(=O)Nc3ccncc3)cc2)cc1
InChIKey: CORMWJFTMXSPFO-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 158.36 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.38, ALogP 4.2, HBA 4, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): CN1C[C@H](C(=O)NC2(C)OC3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey: ADYPXRFPBQGGAH-PCAWATMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92462 nM (pChEMBL 4.033999919891357)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccco2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: GHFFIARBWGQXHO-ZHACJKMWSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  17700 nM (pChEMBL 4.751999855041504)
Descriptors: MW 388.49, ALogP 3.8, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: KMHRFXOYFNUYGF-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 314.37, ALogP 2.96, HBA 6, HBD 2, PSA 94.21, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCCC2)cc1N1CCCC1=O
InChIKey: JCDNCKNVNSKMTL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.43, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccc1Cl
InChIKey: QFZRRSPPLWKIDH-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 471.97, ALogP 2.92, HBA 6, HBD 0, PSA 86.71, QED 0.57
Compound (SMILES): OC(COCc1ccccc1)Cn1cnc2ccccc21
InChIKey: KYZNTUNCLDSKEN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.34, ALogP 2.61, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)o1
InChIKey: CXKIWVHNHCWXGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: OIAMQNHAOKMRJZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.4, ALogP 2.98, HBA 5, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): O=CN(c1ccccc1)c1ccc2ccccc2c1
InChIKey: PVSDKMXJGMUWFA-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 2683 nM (pChEMBL 5.570000171661377)
Descriptors: MW 247.3, ALogP 4.13, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CCOC(=O)c1c2c(n(-c3ccc(OC)cc3)c1C)C(=O)C(=O)c1ccccc1-2
InChIKey: KOVAXUSVFZXVKF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  47030 nM (pChEMBL 4.328000068664551)
Descriptors: MW 389.41, ALogP 4.02, HBA 6, HBD 0, PSA 74.6, QED 0.5
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIKey: HEAWNHITCACTBT-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 318.79, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC3(CCCCC3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: YNDMAMUBWKKHPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 397.86, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIKey: YKJINNYTZAELAX-PUWQJRQGSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  17300 nM (pChEMBL 4.76200008392334)
Descriptors: MW 454.53, ALogP 4.7, HBA 4, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1
InChIKey: VXVGFMUNENQGFW-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 756.86, ALogP 1.54, HBA 9, HBD 4, PSA 186.92, QED 0.31
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1csc2c1CCCCC2
InChIKey: CZRWBCTYEUGMBD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 336.55, ALogP 4.26, HBA 3, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): COCCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O
InChIKey: KSPRKLRDOYTGCK-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 430.48, ALogP 1.28, HBA 7, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)cc1
InChIKey: NGDPFYSHHSYBGY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.5, ALogP 3.92, HBA 7, HBD 0, PSA 67.52, QED 0.49
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIKey: HLYQIHXOSYSNMO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.91, ALogP 2.75, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: HLJVKFVYBQDSAX-ISVKHVEWSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 592.7, ALogP 5.65, HBA 5, HBD 2, PSA 75.19, QED 0.33
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C
InChIKey: BFTLDTLCCMOXAD-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 370.36, ALogP 2.2, HBA 6, HBD 2, PSA 114.56, QED 0.62