lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
InChIKey: VEXXUCKBZUYOCF-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 543.53, ALogP 3.79, HBA 9, HBD 3, PSA 148.46, QED 0.31
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1cc(C(=O)O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: DJSOVBMLIKJXNJ-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.5, ALogP 3.7, HBA 8, HBD 4, PSA 159.46, QED 0.35
Compound (SMILES): COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
InChIKey: BLDDPMYSIQFXOT-JGCGQSQUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 571.58, ALogP 4.11, HBA 9, HBD 3, PSA 148.46, QED 0.27
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1cc(CCC(=O)O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: VVDQGDUIBYVXIC-WJOKGBTCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 557.56, ALogP 4.02, HBA 8, HBD 4, PSA 159.46, QED 0.3
Compound (SMILES): COC(=O)CCCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
InChIKey: KQYAGEZBMPOAKO-MGBGTMOVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 585.61, ALogP 4.5, HBA 9, HBD 3, PSA 148.46, QED 0.24
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1cc(CCCC(=O)O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: AIBZQPUCRUZLOJ-JGCGQSQUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 571.58, ALogP 4.41, HBA 8, HBD 4, PSA 159.46, QED 0.27
Compound (SMILES): N=C(N)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
InChIKey: JBHISGPWLXASFE-GXDHUFHOSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.31, ALogP 2.32, HBA 4, HBD 2, PSA 88.53, QED 0.39
Compound (SMILES): N#Cc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: BJSPCGGTSJPMBH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 272.31, ALogP 3.96, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2ccccc2c1
InChIKey: HUQXYRBOXDPXAI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 247.3, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2cc(Br)ccc2c1
InChIKey: DAVGXWYBLHCOOZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 326.19, ALogP 4.85, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): Nc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: ZTEGFZNKYFAQNL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 262.31, ALogP 3.67, HBA 2, HBD 2, PSA 55.12, QED 0.69
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: HFBVRPKYYQYGTI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COC(=O)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: XZYMFEVTNYXCJZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 305.33, ALogP 3.88, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCCCc1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1I
InChIKey: XULNFQZLJQACOK-IDCNUPLLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.33, ALogP 4.03, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: IFHWCFRFKGCQMZ-GFDGQIBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 453.36, ALogP 4.87, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1
InChIKey: LRZIIDDMLMCOJY-LUVSFPRASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 453.36, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): C/C=C/CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2
InChIKey: WIPQYHNDILMGTM-KGAMEKGQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.31, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): C=C(Br)CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2
InChIKey: DLPVJOABBWHGLU-HZMVEIRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.18, ALogP 4.31, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C#CCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2
InChIKey: JNVOFPVDNOCHFN-HZMVEIRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.27, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2Cc1ccccc1
InChIKey: SPTMOFIPJMIUBM-BQJUDKOJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 461.34, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2Cc1ccccc1C
InChIKey: OZEKSHNBMDIPKA-CBPXPLCBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 475.37, ALogP 4.91, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: FOGCUXYHCCUINS-UNSMHXHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.18, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: CZPZQMXAJDWBFP-KZTBUPNPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 411.28, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: ANVGMCMHHXCVBX-RDKMSUMHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.17, ALogP 5.05, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: LJYRDPQYSMOQEK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 454.64, ALogP 4.83, HBA 4, HBD 3, PSA 73.47, QED 0.34
Compound (SMILES): CCCCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: AKVOVVJGNYCBMD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 468.67, ALogP 5.22, HBA 4, HBD 3, PSA 73.47, QED 0.29
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1.Cl
InChIKey: QRDIOQHWCIIUQZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 398.53, ALogP 3.48, HBA 4, HBD 3, PSA 73.47, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: JRRXNVMSBGYMJA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 412.56, ALogP 3.79, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: YZKIHEHLADIOOJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 428.56, ALogP 3.49, HBA 5, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1.Cl
InChIKey: VOFNKNXMLUJHDR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 432.98, ALogP 4.14, HBA 4, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1.Cl
InChIKey: OOGYHRBMFTVMJJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 477.43, ALogP 4.25, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)c1.Cl
InChIKey: OCAMSBXCNFUNJG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 412.56, ALogP 3.79, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1.Cl
InChIKey: ISTSLSXDZDEWGJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.43, ALogP 4.25, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1.Cl
InChIKey: XGVQLOSXPMRYBR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 533.54, ALogP 5.54, HBA 4, HBD 3, PSA 73.47, QED 0.31
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1.Cl
InChIKey: FQBWYDPGQZBCGH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 467.42, ALogP 4.79, HBA 4, HBD 3, PSA 73.47, QED 0.38
Compound (SMILES): N#Cc1ccc(COc2ccc3occc(=O)c3c2)cc1
InChIKey: BGUZJXHODSCNAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 277.28, ALogP 3.24, HBA 4, HBD 0, PSA 63.23, QED 0.74
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(C(F)(F)F)cc3)cc12
InChIKey: TVGXIQXUWIQLPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 320.27, ALogP 4.39, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=c1ccoc2ccc(OCCc3ccc(Br)cc3)cc12
InChIKey: IQTMSSCFUSAPSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 345.19, ALogP 4.18, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccncc2)cc1
InChIKey: IOCMMFJXHNVXLH-MHWRWJLKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccncc2)cc1
InChIKey: MSHOEHQTHKGVOD-GZTJUZNOSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 268.32, ALogP 1.91, HBA 4, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): Oc1c([C@@H](Nc2ccccn2)c2ccccc2)cc(Cl)c2cccnc12
InChIKey: LQXDDYGFBJHSFV-IBGZPJMESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum Hall BoNT/A light chain using SNAP-25 (187 to 203) as substrate by HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CC(C)Cc1ccc([C@H](CF)C(=O)O)cc1
InChIKey: RHYPLXHTNFTLQW-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human HEL 92.1.7 cells assessed as thromboxane B2 production incubated for 30 mins before arachidonic acid addition measured after 15 mins by ELISA
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 224.27, ALogP 3.02, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)cc1
InChIKey: BSOHYTBASIBPHA-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): CCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKISKXWEKUKQJG-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 493.63, ALogP 3.85, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CN(C)Cc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PNTAECGMYJNBSW-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 493.63, ALogP 3.8, HBA 7, HBD 4, PSA 97.82, QED 0.24
Compound (SMILES): COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: BGLYKONMLBFSGK-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YZGKJDAFHUVRRH-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCCC4)c3)c2s1
InChIKey: QWWLVVDOGURJDF-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 413.54, ALogP 2.76, HBA 6, HBD 4, PSA 88.59, QED 0.43
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CN4CCCC4)cc3)c2s1
InChIKey: XYOUATPERUTYHY-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.54, ALogP 2.76, HBA 6, HBD 4, PSA 88.59, QED 0.43
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: ZKYKDCNIQRGNPZ-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 546.52, ALogP 5.19, HBA 6, HBD 5, PSA 97.38, QED 0.16
Compound (SMILES): CC(Cc1cccc(CNCCc2c(Cl)cccc2Cl)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: WONPWDMMWFWEFC-ODOSRFNGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 546.52, ALogP 5.19, HBA 6, HBD 5, PSA 97.38, QED 0.17
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: UTPREWJYUHXHLZ-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.59, ALogP 3.47, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PLQWTOQXQJAHBY-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(CNCCc3ccccc3)cc2)ccc1O
InChIKey: MAHVPNQMFKXCMV-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 420.55, ALogP 3.08, HBA 5, HBD 5, PSA 84.75, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1
InChIKey: CVHKFMZCEACBLK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.34, ALogP 2.88, HBA 7, HBD 1, PSA 109.16, QED 0.6
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3ccccc3)ccc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: CYQMMYJBAWFSTD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccs3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: SJJCHGCUWOQGAQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 414.44, ALogP 4.6, HBA 7, HBD 1, PSA 99.93, QED 0.45
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccnc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: HUAMGZGGMJBJPL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 409.4, ALogP 3.93, HBA 7, HBD 1, PSA 112.82, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: UCSAAECBPXPZFV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 444.39, ALogP 4.82, HBA 6, HBD 1, PSA 99.93, QED 0.41
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: DWRMVYZPAROPSM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.42, ALogP 4.27, HBA 8, HBD 1, PSA 118.39, QED 0.42
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc(C(C)=O)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: PRMGBNOSLSTPFM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 450.45, ALogP 4.74, HBA 7, HBD 1, PSA 117, QED 0.3
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: OYOLDSYSIDZOFA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 498.49, ALogP 4.57, HBA 9, HBD 1, PSA 127.62, QED 0.32
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)cc(OC)c1OC
InChIKey: HNBFERXRGRGIHQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccc[n+](C)c3)cc2[N+](=O)[O-])cc(OC)c1OC.[I-]
InChIKey: HEYXYZLLXPDBHY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 424.43, ALogP 3.36, HBA 6, HBD 1, PSA 103.81, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc1OC
InChIKey: JBONGJSFPJLWDX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.38, ALogP 4.53, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])c1
InChIKey: XSJYOPNWHMWAIG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 378.38, ALogP 4.53, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): COc1cc(CNc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: CMLXRWBZHMCTCE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.43, ALogP 4.9, HBA 6, HBD 1, PSA 82.86, QED 0.43
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: RCEYITFFDFXLHB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Br)cc1[N+](=O)[O-])c1cc(O)c(O)c(O)c1
InChIKey: MELOWZRNKZHQLF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.13, ALogP 2.73, HBA 6, HBD 4, PSA 132.93, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])c1cc(O)c(O)c(O)c1
InChIKey: XYJIXRKQRPDXOA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.33, ALogP 3.63, HBA 6, HBD 4, PSA 132.93, QED 0.32
Compound (SMILES): CC(=O)c1cccc(-c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)c([N+](=O)[O-])c2)c1
InChIKey: BWNAIPSHBVYRLI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 408.37, ALogP 3.83, HBA 7, HBD 4, PSA 150, QED 0.22
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccccc1
InChIKey: GRTPAOVVVLZLDP-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 247.32, ALogP 2.17, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CN1C(=O)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23
InChIKey: HWRGTOQGZGTNID-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 291.7, ALogP 0.74, HBA 5, HBD 3, PSA 128.33, QED 0.67
Compound (SMILES): COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(N)cc2n1
InChIKey: UIJFRMHHLNFUJG-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.69, ALogP 2.04, HBA 6, HBD 1, PSA 91.51, QED 0.67
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCF
InChIKey: NVQSVEQNCOWDBV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 382.5, ALogP 5.29, HBA 3, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1ccccc1n2CCF
InChIKey: XICRODIMJLZTJP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 316.42, ALogP 3.9, HBA 2, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1cc(O)ccc1n2CCF
InChIKey: OYYWZOCFFUKRPC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 332.42, ALogP 3.6, HBA 3, HBD 1, PSA 45.47, QED 0.91
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1c(OC)cccc1n2CCF
InChIKey: ZVDVQPLDTTXLKI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 346.45, ALogP 3.91, HBA 3, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1cc(OC)ccc1n2CCF
InChIKey: RFJZJDYWSLNICW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 346.45, ALogP 3.91, HBA 3, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1ccc(OC)cc1n2CCF
InChIKey: OJLXUHNMGMOOSB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 346.45, ALogP 3.91, HBA 3, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1c1c(OC)cc(OC)cc1n2CCF
InChIKey: KAQBDGZMPFIGFI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 376.47, ALogP 3.92, HBA 4, HBD 0, PSA 43.7, QED 0.74
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cncc(Br)c1
InChIKey: ZMLVLVFCAIYATF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 20190 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.19, ALogP 1.96, HBA 4, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cncc(Br)c2)cc1
InChIKey: VAINDCDKHBIEOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.21, ALogP 2.27, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cncc(Br)c1
InChIKey: JNTAUNZKYOUARJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 359.18, ALogP 2.1, HBA 4, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cncc(Br)c1
InChIKey: KTKIBNBEIMRNSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 420.08, ALogP 2.73, HBA 4, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cncc(Br)c1
InChIKey: DWDLOICLQKBFST-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.63, ALogP 2.62, HBA 4, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cccnc1Cl
InChIKey: AXKGKUZONMZUHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.74, ALogP 1.85, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccnc2Cl)cc1
InChIKey: ZDXJEAOWBMHNTI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 27050 nM (pChEMBL 4.570000171661377)
Descriptors: MW 310.76, ALogP 2.16, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccnc1Cl
InChIKey: LOAWUZNIQCYMAZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 28660 nM (pChEMBL 4.539999961853027)
Descriptors: MW 314.73, ALogP 1.99, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccnc1Cl
InChIKey: YDDOZDHTXXOOJD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 15680 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.63, ALogP 2.62, HBA 4, HBD 1, PSA 76.13, QED 0.84
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1Cl
InChIKey: LBUHHAPYHCPCTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.18, ALogP 2.51, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccc(Cl)nc1
InChIKey: SLTDIZMCGJRABI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.74, ALogP 1.85, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(Oc3ccccc3)c2)cc1
InChIKey: JFHJGQHVZDRVHL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.63, ALogP 7.27, HBA 3, HBD 0, PSA 16.35, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCc2ccccc2)cc1
InChIKey: XPDRYQDGCAIWLJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.58, ALogP 6.06, HBA 2, HBD 0, PSA 7.12, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C/C=C/c2ccccc2)cc1
InChIKey: ZNRIRPKGFQLRCO-DHZHZOJOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.57, ALogP 6.14, HBA 2, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: YGOFUOGIIMAONQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.71, ALogP 8.04, HBA 2, HBD 0, PSA 7.12, QED 0.19
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCOCc2ccccc2)cc1
InChIKey: JTCFVAYZYJTECF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 429.61, ALogP 6.03, HBA 3, HBD 0, PSA 16.35, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCOc2ccccc2)cc1
InChIKey: GJOLHTXDSNPTMZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 429.61, ALogP 6.28, HBA 3, HBD 0, PSA 16.35, QED 0.23
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCCc2ccccc2)cc1
InChIKey: BQKIBOLMIDESIW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.64, ALogP 6.84, HBA 2, HBD 0, PSA 7.12, QED 0.21
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCCOc2ccccc2)cc1
InChIKey: COIRPLYNDMZFNN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.64, ALogP 6.67, HBA 3, HBD 0, PSA 16.35, QED 0.2
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCC2CCCCC2)cc1
InChIKey: TZVJVMKOVGLNHQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.63, ALogP 6.79, HBA 2, HBD 0, PSA 7.12, QED 0.39
Compound (SMILES): CCCCCCC[n+]1c(/C=C/c2ccc(N(CC)CC)cc2)sc2ccccc21
InChIKey: IOXMXZPZHGZVSI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.65, ALogP 7.18, HBA 2, HBD 0, PSA 7.12, QED 0.24
Compound (SMILES): CCCCCCC[n+]1c(/C=C/c2ccc(N(CCCC)CCCC)cc2)sc2ccccc21
InChIKey: HRDUKMNHIAHNLX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.76, ALogP 8.74, HBA 2, HBD 0, PSA 7.12, QED 0.16
Compound (SMILES): CCCCCCC[n+]1c(/C=C/c2ccc(-n3cccc3)cc2)sc2ccccc21
InChIKey: VXGLTIYBWRDGPZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.6, ALogP 7.12, HBA 2, HBD 0, PSA 8.81, QED 0.21
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccc(Cc4ccccc4)c(Cc4ccccc4)c3[n+]2C)cc1
InChIKey: MUKITQUOEVWASM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.68, ALogP 7.14, HBA 2, HBD 0, PSA 7.12, QED 0.23
Compound (SMILES): CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CCCC1=O
InChIKey: QSHMWXGXHLDTKK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 267.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.52, ALogP 2.97, HBA 7, HBD 0, PSA 99.89, QED 0.28
Compound (SMILES): COc1ccccc1Cn1c(=O)[nH]c2ncc(-c3ccc(O)cc3)nc21
InChIKey: XRSRUVCSTYZSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 348.36, ALogP 2.55, HBA 6, HBD 2, PSA 93.03, QED 0.59
Compound (SMILES): COc1cccc(Cn2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)c1
InChIKey: BQSOSOCDHDKBBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.36, ALogP 2.55, HBA 6, HBD 2, PSA 93.03, QED 0.59
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)cc1
InChIKey: SPBNUWPAHSEUFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.36, ALogP 2.55, HBA 6, HBD 2, PSA 93.03, QED 0.59
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1Cc1cccc(O)c1
InChIKey: LWGQEZVIXTYISH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 334.33, ALogP 2.25, HBA 6, HBD 3, PSA 104.03, QED 0.53
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1Cc1ccccc1
InChIKey: OBAAYNJSNCJSGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 318.34, ALogP 2.54, HBA 5, HBD 2, PSA 83.8, QED 0.61