lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(F)c1
InChIKey: NQZZUHFFKFLZGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.3, ALogP 2.17, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1c(F)cccc1F
InChIKey: JTXOYHGKKBOWJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.29, ALogP 2.31, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: QNAYKUVQVOCFQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.2, ALogP 3.34, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc2ccccc12
InChIKey: LOBPVRSJGPRVFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.37, ALogP 3.18, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)N1CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: MUBJXZVRYCWZJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.33, ALogP 1.08, HBA 5, HBD 0, PSA 91.83, QED 0.76
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1[N+](=O)[O-]
InChIKey: IFFNPFPKBKAJNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.32, ALogP 1.62, HBA 6, HBD 0, PSA 114.66, QED 0.47
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1cccc([N+](=O)[O-])c1
InChIKey: MJNSJPIZSKKMQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.32, ALogP 1.62, HBA 6, HBD 0, PSA 114.66, QED 0.47
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2ccc([N+](=O)[O-])cc2)no1
InChIKey: GZRUKOMWSDWTFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.36, ALogP 2.59, HBA 7, HBD 0, PSA 123.62, QED 0.5
Compound (SMILES): C/C(CN1C(=O)c2ccccc2S1(=O)=O)=N\O
InChIKey: NIFYHBLSVGXICJ-YRNVUSSQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.27, ALogP 0.68, HBA 5, HBD 1, PSA 87.04, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: MQAZHTHFEBUHCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.22, ALogP -0.08, HBA 4, HBD 1, PSA 91.75, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1CNS(=O)(=O)c1ccccc1CO
InChIKey: ZAPFMZUPCJOPKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.34, ALogP 1.57, HBA 5, HBD 2, PSA 109.54, QED 0.62
Compound (SMILES): N#CCCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: NANSEMNYDSVDBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.28, ALogP 1.13, HBA 4, HBD 0, PSA 78.24, QED 0.75
Compound (SMILES): O=S1(=O)N=C(OCc2cccc(Br)c2)c2ccccc21
InChIKey: GBNJMFCXCARAMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.21, ALogP 3.11, HBA 3, HBD 0, PSA 55.73, QED 0.83
Compound (SMILES): N#CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: XOOUGZKBOROESV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.22, ALogP 0.35, HBA 4, HBD 0, PSA 78.24, QED 0.64
Compound (SMILES): C#CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: BEJGLFVJZIJLDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 221.24, ALogP 0.46, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): C=CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: PCEMJUSXPJQKDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 223.25, ALogP 1.02, HBA 3, HBD 0, PSA 54.45, QED 0.7
Compound (SMILES): C/C=C/CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: OSIZDXCSXVKAHJ-NSCUHMNNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.28, ALogP 1.41, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): CCOC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: YKCQHUPTHHPHGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.28, ALogP 0.39, HBA 5, HBD 0, PSA 80.75, QED 0.74
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: FRTANVFUKLZIOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.32, ALogP 1.9, HBA 4, HBD 0, PSA 78.24, QED 0.85
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@@H]3C[C@@H]3[C@@H]2O)C(=O)C1
InChIKey: MVIDQQZWMHRXFV-IVAHSZNUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.89, ALogP 2.94, HBA 5, HBD 1, PSA 78.15, QED 0.73
Compound (SMILES): CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: DRLCSJFKKILATL-YWCVFVGNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by by isothermal titration calorimetry
Measurement: Kd = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 568.56, ALogP 6.38, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CC[C@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)O
InChIKey: YXMPLWOFNMKAHB-KNZHSQOXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.44, ALogP 6.08, HBA 3, HBD 2, PSA 77.84, QED 0.49
Compound (SMILES): CC[C@@H](CC(C)(C)C#N)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FKTWBEKXCXHUAW-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.48, ALogP 7.25, HBA 3, HBD 1, PSA 81.4, QED 0.4
Compound (SMILES): CCCCC#Cc1nc(NC)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: XRWVLNNDRUKOHW-WUFOEMFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.42, ALogP 1.32, HBA 7, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): CCCCC#Cc1nc(NCC)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: IKMHKZHQEKVSOG-GHVWTTSJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.44, ALogP 1.71, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): CCCCC#Cc1nc(NC2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: FFXLBWBFFVZMAF-NFIDOXACSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.45, ALogP 1.85, HBA 7, HBD 3, PSA 96.09, QED 0.55
Compound (SMILES): CCCCC#Cc1nc(NC2CCCC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: AFXYKJQZGOIMFM-VNEALKQTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 395.51, ALogP 2.64, HBA 7, HBD 3, PSA 96.09, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(=O)NCC(C)C)cs4)cnc3[nH]2)cc1
InChIKey: YSDVXKUGVXDCHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 575.74, ALogP 5.25, HBA 8, HBD 4, PSA 133.92, QED 0.17
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(N)=O)cs4)cnc3[nH]2)cc1
InChIKey: DNGHYRYQEMRIDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.63, ALogP 3.96, HBA 8, HBD 4, PSA 147.91, QED 0.23
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(=O)O)cs4)cnc3[nH]2)cc1
InChIKey: LLHGFGUOUWJTLQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.62, ALogP 4.56, HBA 8, HBD 4, PSA 142.12, QED 0.22
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=S)cnc3[nH]2)cc1
InChIKey: UOFZOMWGIVJIKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 452.58, ALogP 3.38, HBA 6, HBD 4, PSA 117.95, QED 0.29
Compound (SMILES): COc1ccc(-c2nc3c(OCCCNC(=O)C4CCCC4)c(-c4csc(C(=O)O)c4)cnc3[nH]2)cc1
InChIKey: DGFPVDWEMXBLRG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.61, ALogP 5.14, HBA 7, HBD 3, PSA 126.43, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3c(OCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1
InChIKey: WTQDVZNJLFUQDW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin)
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 473.37, ALogP 4.47, HBA 5, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)(C)C)c4)cnc3[nH]2)cc1
InChIKey: SMAIRFQFHKTXBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.54, ALogP 5.14, HBA 5, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)C)c4)cnc3[nH]2)cc1
InChIKey: KMIUIHAGKAMAMN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 406.51, ALogP 4.75, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCCC(C)C)c4)cnc3[nH]2)cc1
InChIKey: TVWMRPWVPSKLOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.54, ALogP 5.14, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): CCC(C)CNC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(OC)cc4)nc3c2)cs1
InChIKey: WJOZIBBXHBCESC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.54, ALogP 5.14, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)(C)CO)c4)cnc3[nH]2)cc1
InChIKey: SSAAGCQGRIMQSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 436.54, ALogP 4.11, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COCCNC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(OC)cc4)nc3c2)cs1
InChIKey: MJBVMFNLYNJFSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.48, ALogP 3.74, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(N)=O)c4)cnc3[nH]2)cc1
InChIKey: ULGOPTXVFIQHMI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 350.4, ALogP 3.46, HBA 5, HBD 2, PSA 93.89, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(C)=O)c4)cnc3[nH]2)cc1
InChIKey: GCGZPJLTXHNZIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 349.42, ALogP 4.56, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12
InChIKey: KBNGOEJXKREKIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin) by radiometric assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 457.61, ALogP 4.39, HBA 9, HBD 2, PSA 92.79, QED 0.4
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
InChIKey: NSBOINOQPZJFJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin) by radiometric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.45, ALogP 3.82, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: YMMZSUHTTYMCQY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: In Vitro Inhibition Assay: MEK phosphorylation inhibition activity.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 555.51, ALogP 7.11, HBA 6, HBD 3, PSA 116.14, QED 0.22
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) compound preincubated for 1 hr in presence of 1000 uM ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(OC)c3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: DUVNCSZVWYCEFO-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 505.73, ALogP 4.79, HBA 7, HBD 1, PSA 57.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: VITUDJAVASFPKN-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): Cc1cc2c(NC(=O)C(=O)O)cccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: NUVOUOHXOKZTQW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.42, ALogP 3.85, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C(=O)O)c2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: QOWDVYZPDZEOEA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.42, ALogP 3.85, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): CC(C)c1cc(Cn2ccc3c(NC(=O)C(=O)O)cccc32)ccc1O
InChIKey: AHPLOHJAEWIFEV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.39, ALogP 3.54, HBA 4, HBD 3, PSA 91.56, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)CC(=O)O)cccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: RANBHGYNNSPWIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.44, ALogP 4.24, HBA 4, HBD 3, PSA 91.56, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CC(=O)O)c2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: XSZSWHNJVRGLOK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.44, ALogP 4.24, HBA 4, HBD 3, PSA 91.56, QED 0.56
Compound (SMILES): Cc1c(CCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: UCFNGFLMPGVJJA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.45, ALogP 4.84, HBA 3, HBD 2, PSA 62.46, QED 0.67
Compound (SMILES): Cc1c(CCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: PYFRUYFQSHPGDE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.47, ALogP 5.23, HBA 3, HBD 2, PSA 62.46, QED 0.6
Compound (SMILES): Cc1c(CCCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: KYMRCMVDQPTGCO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 5.62, HBA 3, HBD 2, PSA 62.46, QED 0.5
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCC1
InChIKey: VVUGQHSQCFTHGT-CZCBIWLKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.76, ALogP 4.82, HBA 7, HBD 4, PSA 116.09, QED 0.2
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl)C(C)C
InChIKey: NHBJTTGFHCHQHS-VZTVMPNDSA-N
Target: Neuroendocrine convertase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29120
Assay: Inhibition of recombinant C-terminal truncated human SPC3 expressed in drosophila Schneider 2 cells after 1 hr by spectrofluorometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 744.43, ALogP 1.19, HBA 8, HBD 11, PSA 283.29, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NOQKKGLLEPBIAP-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1268.55
Compound (SMILES): CN(C)CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCN(C)C)C5=O
InChIKey: ASCSVRAUWKNNCO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 phosphorylation in human MDA-MB-231 cells by Western blotting analysis in normoxia condition
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 560.65, ALogP 4.83, HBA 6, HBD 0, PSA 81.24, QED 0.15
Compound (SMILES): Cc1cc(Nc2cccc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)c2)nc(N)n1
InChIKey: GRGNBXUBKBUEDX-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C3CNCC1C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: QQJQXOIBORDNRE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 631.8, ALogP 3.96, HBA 7, HBD 2, PSA 112.98, QED 0.43
Compound (SMILES): [O-][S+](CCNCCCc1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IICLPRRTXKMOAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.53, ALogP 5.03, HBA 2, HBD 1, PSA 35.09, QED 0.37
Compound (SMILES): NCCSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UZCXWMDBXCJWSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to wild type human DAT expressed in African green monkey COS7 cells assessed as inhibition of [3H]-dopamine uptake after 5 mins by beta-scintillation counting analysis
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.26, ALogP 4.77, HBA 2, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): c1ccc(CCCNCCSC(c2ccccc2)c2ccccc2)cc1
InChIKey: RQIJEINZTIJVAW-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs, Germantown, N.Y.) were removed, frontal cortex dissected and rapidly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of 50 mM Tris containing 120 mM NaCl and 5 mM KCl, (pH 7.4 at 25° C.), using a Brinkman Polytron and centrifuged at 50,000xg for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 80 mg/mL. Ligand binding experiments were conducted in assay tubes containing 0.5 mL buffer for 60 min at 0-4° C. Each tube contained 0.5 nM [3H]Nisoxetine (PerkinElmer Life Sciences, Boston, Mass.) and 8 mg frontal cortex tissue (original wet weight). Nonspecific binding was determined using 1 mM desipramine. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.05% polyethylenimine, using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 3 mL cold buffer and transferred to scintillation vials. Beckman Ready Value (3.0 mL) was added and the vials were counted using a Beckman 6000 liquid scintillation counter (Beckman Coulter Instruments, Fullerton, Calif.).
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 361.55, ALogP 5.73, HBA 2, HBD 1, PSA 12.03, QED 0.46
Compound (SMILES): Fc1ccc(C(SCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: IWZNOFWARONDLD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.53, ALogP 6.01, HBA 2, HBD 1, PSA 12.03, QED 0.42
Compound (SMILES): NC(=O)CSC(c1ccccc1)c1ccccc1
InChIKey: HCRQRIFRHGPWBH-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs, Germantown, N.Y.) were removed, frontal cortex dissected and rapidly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of 50 mM Tris containing 120 mM NaCl and 5 mM KCl, (pH 7.4 at 25° C.), using a Brinkman Polytron and centrifuged at 50,000xg for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 80 mg/mL. Ligand binding experiments were conducted in assay tubes containing 0.5 mL buffer for 60 min at 0-4° C. Each tube contained 0.5 nM [3H]Nisoxetine (PerkinElmer Life Sciences, Boston, Mass.) and 8 mg frontal cortex tissue (original wet weight). Nonspecific binding was determined using 1 mM desipramine. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.05% polyethylenimine, using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 3 mL cold buffer and transferred to scintillation vials. Beckman Ready Value (3.0 mL) was added and the vials were counted using a Beckman 6000 liquid scintillation counter (Beckman Coulter Instruments, Fullerton, Calif.).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.36, ALogP 2.99, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): CNC(=O)CSC(c1ccccc1)c1ccccc1
InChIKey: VBLOYTBDVHDEGM-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs, Germantown, N.Y.) were removed, frontal cortex dissected and rapidly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of 50 mM Tris containing 120 mM NaCl and 5 mM KCl, (pH 7.4 at 25° C.), using a Brinkman Polytron and centrifuged at 50,000xg for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 80 mg/mL. Ligand binding experiments were conducted in assay tubes containing 0.5 mL buffer for 60 min at 0-4° C. Each tube contained 0.5 nM [3H]Nisoxetine (PerkinElmer Life Sciences, Boston, Mass.) and 8 mg frontal cortex tissue (original wet weight). Nonspecific binding was determined using 1 mM desipramine. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.05% polyethylenimine, using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 3 mL cold buffer and transferred to scintillation vials. Beckman Ready Value (3.0 mL) was added and the vials were counted using a Beckman 6000 liquid scintillation counter (Beckman Coulter Instruments, Fullerton, Calif.).
Measurement: Ki = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 271.39, ALogP 3.26, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CNC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: JHCKOEJURUJMLC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to wild type human DAT expressed in African green monkey COS7 cells assessed as inhibition of [3H]-dopamine uptake after 5 mins by beta-scintillation counting analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 340.27, ALogP 4.56, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NN)cc1
InChIKey: IEDHNSZCAYGLLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 371.42, ALogP 1.1, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NN)cc1
InChIKey: MDGIEWTUOYMMTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 387.42, ALogP 0.8, HBA 7, HBD 3, PSA 142.33, QED 0.34
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: NJVNNESRWBZSBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.29, ALogP 1.55, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1
InChIKey: PAJHSXQQPZAVON-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 391.84, ALogP 1.44, HBA 6, HBD 3, PSA 133.1, QED 0.35
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIKey: GCUBRELAXSZALZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 375.39, ALogP 0.93, HBA 6, HBD 3, PSA 133.1, QED 0.35
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: MGLPPIXXHJPCHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.39, ALogP 0.7, HBA 8, HBD 3, PSA 176.24, QED 0.24
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: KXSJAIKVZNEKEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 342.38, ALogP 1.29, HBA 5, HBD 2, PSA 121.07, QED 0.74
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIKey: PLXXETHVUJUCAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.37, ALogP 1.42, HBA 5, HBD 2, PSA 121.07, QED 0.73
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: XKWBOBPNRHNHTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.38, ALogP 1.19, HBA 7, HBD 2, PSA 164.21, QED 0.49
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1cccs1
InChIKey: ZGRBLUMHUGBAIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 348.41, ALogP 1.35, HBA 6, HBD 2, PSA 121.07, QED 0.74
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: KXPAIVPXFVDMFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 357.39, ALogP 1.97, HBA 6, HBD 1, PSA 104.28, QED 0.72
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(C)cc1
InChIKey: XKGPGGYWUABPQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.42, ALogP 2.28, HBA 6, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(OC)cc1
InChIKey: HEAFHTHAFQJABB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.42, ALogP 1.98, HBA 7, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: KCTUGEKEJIYFIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 436.29, ALogP 2.74, HBA 6, HBD 1, PSA 104.28, QED 0.63
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1
InChIKey: DMXDVUIEDDRTQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 391.84, ALogP 2.63, HBA 6, HBD 1, PSA 104.28, QED 0.69
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIKey: LKMOESZCLLTGHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.38, ALogP 2.11, HBA 6, HBD 1, PSA 104.28, QED 0.7
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: LZEXOJUALAKFGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.39, ALogP 1.88, HBA 8, HBD 1, PSA 147.42, QED 0.39
Compound (SMILES): NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: CEOAVZKXWQJZTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.4, ALogP 0.79, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(N)=O)cc1
InChIKey: KQNLJPQBNLBZFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 356.41, ALogP 1.59, HBA 5, HBD 2, PSA 121.07, QED 0.74
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(N)=O)cc1
InChIKey: XJOPSAUOPFYZFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 372.41, ALogP 1.29, HBA 6, HBD 2, PSA 130.3, QED 0.7
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: VGKUXHROALHUFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.28, ALogP 2.05, HBA 5, HBD 2, PSA 121.07, QED 0.67
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1
InChIKey: WNSMEVLFFWTAQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.83, ALogP 1.94, HBA 5, HBD 2, PSA 121.07, QED 0.72
Compound (SMILES): CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2
InChIKey: ZRJPMGCEOCZSQC-WMURJLHSSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 1 hr by luminescence assay
Measurement: IC50 = 38040 nM (pChEMBL 4.420000076293945)
Descriptors: MW 533.74, ALogP 1.26, HBA 9, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: SSVBJRBZPBDWRB-FTOUIILSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 645.83, ALogP 4.3, HBA 7, HBD 1, PSA 104.19, QED 0.43
Compound (SMILES): CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2
InChIKey: IUJMDPKKCAMEQP-VSBZUFFNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 659.85, ALogP 4.69, HBA 7, HBD 1, PSA 104.19, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C3CC1CN(Cc1ccccc1)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: OWKZVJNUMQYDCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 721.92, ALogP 5.87, HBA 7, HBD 1, PSA 104.19, QED 0.24
Compound (SMILES): CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIKey: ZPPUMAMZIMPJGP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 339.32, ALogP 3.04, HBA 7, HBD 2, PSA 91.45, QED 0.89
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UXKXLWHPLWJRQG-DHHLODHWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT]-SS28 from human SST4 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1979.32
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UXKXLWHPLWJRQG-BXKYSGGJSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT]-SS28 from human SST4 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1979.32