lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Nc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: ZRVDQAWETVMTBF-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.59, ALogP 4.38, HBA 5, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: VPVXEPWFTGBGGT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: TBD: TBD
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 437.54, ALogP 3.41, HBA 6, HBD 0, PSA 62.32, QED 0.62
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(C)C)cc2)[C@H]1NC(C)=O
InChIKey: URODAWJQKIEOPJ-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: C4LRQ6
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 3365.67 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.55, ALogP 2.7, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: HCJMENULUKECRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: BOIPWYRNMCLWCD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]-iodoaminopotentidine from human histamine H2 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 405.54, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccc3)cc2)[C@H]1NC(C)=O
InChIKey: JLZZEBCJTSFNQJ-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: C4LRQ6
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 5007 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.56, ALogP 3.43, HBA 5, HBD 3, PSA 92.59, QED 0.53
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C
InChIKey: NQDGCGNKNJWZHP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 353.51, ALogP 3.5, HBA 4, HBD 0, PSA 20.64, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human BRDT bromodomain 2 (K250 to E382 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O
InChIKey: OTKTZEZTFCAULO-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.44, ALogP 5.61, HBA 5, HBD 3, PSA 121.28, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Nc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: ZRVDQAWETVMTBF-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: C4LRQ6
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.59, ALogP 4.38, HBA 5, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 556 nM (pChEMBL 6.25)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells assessed as free plasma adjusted EC50 for reduction in VEGFA concentration after 24 hrs by ELISA
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: BOIPWYRNMCLWCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-alpha-methylhistamine from human histamine H3 receptor expressed in HEK Flp-In cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2791 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.54, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C
InChIKey: NQDGCGNKNJWZHP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of (+)-[3H]pentazocine from human sigma1 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.51, ALogP 3.5, HBA 4, HBD 0, PSA 20.64, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP (R1081 to G1197 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O
InChIKey: OTKTZEZTFCAULO-DEOSSOPVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation at PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.44, ALogP 5.61, HBA 5, HBD 3, PSA 121.28, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin) expressed in human 786-O cells assessed as reduction in VEGFA level incubated for 20 hrs prior to compound compound washout followed by supplementation of growth medium and subsequent compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: BOIPWYRNMCLWCD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 405.54, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C
InChIKey: NQDGCGNKNJWZHP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 353.51, ALogP 3.5, HBA 4, HBD 0, PSA 20.64, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to human CECR2 (P423 to D543 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O
InChIKey: OTKTZEZTFCAULO-DEOSSOPVSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of recombinant human DGAT2 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.44, ALogP 5.61, HBA 5, HBD 3, PSA 121.28, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: About 7500 of 786-0 cells in 180 μL of growth medium were seeded into each well of a 96 well plate with white clear bottom on the first day (07-200-566, Fisher scientific) in the layout presented in FIG. 9.Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.67, 2.22, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, and 0. Each concentration had duplicated wells. About 20 hours later, medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μM freshly-made 10× compound stocks were added to each well. About 24 hours later, cell culture medium was removed for the determination of VEGFA concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf) then read luminescence signal in plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: BOIPWYRNMCLWCD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: TBD: TBD
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.54, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C
InChIKey: NQDGCGNKNJWZHP-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.51, ALogP 3.5, HBA 4, HBD 0, PSA 20.64, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human EP300 (A1040 to G1161 residues) expressed in bacterial expression system by BROMOScan assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O
InChIKey: OTKTZEZTFCAULO-DEOSSOPVSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) by radiometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.44, ALogP 5.61, HBA 5, HBD 3, PSA 121.28, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2A (Q981 to R1108 residues) expressed in bacterial expression system by BROMOScan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O
InChIKey: OTKTZEZTFCAULO-DEOSSOPVSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) by radiometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.44, ALogP 5.61, HBA 5, HBD 3, PSA 121.28, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B (Q955 to R1082 residues) expressed in bacterial expression system by BROMOScan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to human BAZ2A (M1792 to L1905 residues) expressed in bacterial expression system by BROMOScan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human BAZ2B (S2054 to S2168 residues) expressed in bacterial expression system by BROMOScan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to human BRD1 (E556 to A688 residues) expressed in bacterial expression system by BROMOScan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to human BRD7 (L125 to R254 residues) expressed in bacterial expression system by BROMOScan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39