lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: HLJCVRXGZMOFDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.48, ALogP 5.43, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1N(CC(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: BOHQHSGCHQSRHG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 537.5, ALogP 5.47, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: KUYYPLKQMRSAHE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 555.49, ALogP 5.77, HBA 5, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIKey: ZTCYDOMZBSOFPS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 524.47, ALogP 3.94, HBA 6, HBD 0, PSA 61.68, QED 0.49
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl
InChIKey: JEXUGPIZWWTQHG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.48, ALogP 5.47, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl
InChIKey: UGQSROIUKTXJQO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.5, ALogP 5.82, HBA 5, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC2CCN(C)CC2)cc1Cl
InChIKey: PGRFAUBJFXTXLR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 539.48, ALogP 4.81, HBA 6, HBD 0, PSA 67.67, QED 0.34
Compound (SMILES): C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
InChIKey: LNIRXDCIYOBRPL-CYBMUJFWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 311.73, ALogP 0.43, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): C[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: GPHYVVDMOPSOAK-CQSZACIVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.72, ALogP 1.41, HBA 4, HBD 3, PSA 100.44, QED 0.74
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2ccccc2)N1
InChIKey: KDEHHSHGVKUYEZ-IBGZPJMESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 383.79, ALogP 2.55, HBA 4, HBD 3, PSA 100.44, QED 0.6
Compound (SMILES): Cc1cccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: WIKRDIGSYVQGTH-IBGZPJMESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.81, ALogP 2.25, HBA 5, HBD 3, PSA 113.33, QED 0.58
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS5 using 43-mer-VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate in presence of Lewis rat plasma measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: SZDCEHDWAAZEPH-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)Nc3cccc(N)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: OUUGHQCLGQFHKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.95, ALogP 5.11, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: NGEDNFKTVIOWEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 454.94, ALogP 3.99, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I/Y181C mutant assessed as reduction in enzyme activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccccn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: KXBYACQQJJSRDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HFSFQKRLHNHWPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WKNLHPCRELAACV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 454.94, ALogP 4.42, HBA 5, HBD 3, PSA 103.95, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NN(C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: CSSYYMDTOQBMBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.98, ALogP 5.05, HBA 4, HBD 2, PSA 82.27, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccco3)[nH]c3ccc(Cl)cc23)c1
InChIKey: YSKHEIVCJQLEOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 442.92, ALogP 4.79, HBA 4, HBD 2, PSA 92.17, QED 0.46
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccs3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JRTBBYIREZFTKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.99, ALogP 5.26, HBA 4, HBD 2, PSA 79.03, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccs3)[nH]c3ccc(Cl)cc23)c1
InChIKey: IWPVGRJQBHHROO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.02, ALogP 5.3, HBA 4, HBD 2, PSA 79.03, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3c([N+](=O)[O-])cnc3C)[nH]c3ccc(Cl)cc23)c1
InChIKey: HLORWOKIAJHNMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.98, ALogP 4.11, HBA 7, HBD 2, PSA 139.99, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I/Y181C mutant assessed as reduction in enzyme activity
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): O=Cc1cc2cnccc2s1
InChIKey: WLWWQVDSQWYRIV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 163.2, ALogP 2.11, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=Cc1cc2ccncc2s1
InChIKey: WVSKUUMKOLSXHM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 163.2, ALogP 2.11, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): NCc1csc2ccc(Cl)cc12
InChIKey: VRNXLYAXYIHHHH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 197.69, ALogP 3.01, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CNCc1cc2ccccc2s1
InChIKey: FKHVKIIMXLUFHI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb69-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 373000 nM (pChEMBL 3.430000066757202)
Descriptors: MW 177.27, ALogP 2.62, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): NCc1csc2ccc(Br)cc12
InChIKey: DVYWOASQESEKEC-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 242.14, ALogP 3.12, HBA 2, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CN(C)Cc1cc2cnccc2s1
InChIKey: HZFBTQKLAMCOQG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 192.29, ALogP 2.36, HBA 3, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=Cc1cc2ccccc2s1
InChIKey: NXSVNPSWARVMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 10 mins by fluorescence assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 162.21, ALogP 2.71, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): O=Cc1csc2ccc(Br)cc12
InChIKey: LQLMHAYNFMAEHI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 10 mins by fluorescence assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 241.11, ALogP 3.48, HBA 2, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): O=Cc1cc2cccnc2s1
InChIKey: HGZQKYOLRLVMHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 10 mins by fluorescence assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 163.2, ALogP 2.11, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=Cc1ccc2occc2c1
InChIKey: LLLBDLDNTMMZHL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 146.14, ALogP 2.25, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): N#Cc1ccc2occc2c1
InChIKey: SXFQAFFSEZRQCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 143.14, ALogP 2.3, HBA 2, HBD 0, PSA 36.93, QED 0.57
Compound (SMILES): O=Cc1ccc2[nH]ccc2c1
InChIKey: ADZUEEUKBYCSEY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 145.16, ALogP 1.98, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C
InChIKey: PMTLKNOARSHUJB-ZJSXRUAMSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 500 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 560.64, ALogP 4.79, HBA 6, HBD 3, PSA 92.35, QED 0.33
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(C)(=O)=O)c2)n1
InChIKey: RFOXDJCJLFNLBY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.48, ALogP 1.59, HBA 10, HBD 3, PSA 156.87, QED 0.56
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(=O)(=O)c3ccccc3)c2)n1
InChIKey: IOYMOANGBJUQON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.55, ALogP 3.02, HBA 10, HBD 3, PSA 156.87, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cnc1OC
InChIKey: BGEXTJGOTZMOEE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.44, ALogP 2.21, HBA 10, HBD 3, PSA 141.19, QED 0.57
Compound (SMILES): COc1cncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)c1
InChIKey: GIJFIWCYFZUZAA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.41, ALogP 2.2, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): O=C(Nc1cnccc1Br)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: CPSPDZNAUKTMPS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.28, ALogP 5.92, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=C(NCc1ncc(Cl)cc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: XHHOMZJUDICMLT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: XWZQGKUMJPPPFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermostatically controlled PCR-type thermal block and then heated at a typical ramp-rate of 1 °C./min for all experiments. Fluorescence was measured by continuous illumination with UV light (Hamamatsu LC6) supplied via fiber optic and filtered through a band-pass filter (380-400 nm; >6 OD cutoff). Fluorescence emission of the entire 384-well plate was detected by measuring light intensity using a CCD camera (Sensys, Roper Scientific) filtered to detect 500±25 nm, resulting in simultaneous and independent readings of all 384 wells. Images were collected at each temperature, and the sum of the pixel intensity in a given area of the assay plate was recorded versus temperature. Reference wells contained RORγt without compounds, and the assay conditions were as follows: 0.065 mg/mL RORγt, 60 μM 1,8-ANS, 100 mM Hepes, pH 7.0, 10 mM NaCl, 2.5 mM GSH, 0.002% Tween-20. Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high concentration of 10 mM over 12 columns within a series (column 12 is a reference well containing DMSO, no compound). The compounds were robotically dispensed directly into assay plates (1×=46 nL) using a Hummingbird capillary liquid handling instrument (Digilab). Following compound dispense, protein and dye in buffer was added to achieve the final assay volume of 3 μL, followed by 1 μL of silicone oil.
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 574.03, ALogP 5.99, HBA 8, HBD 1, PSA 85.95, QED 0.27
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: MBKIFLFRYIEMRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1C
InChIKey: VLHYFLPLTQFSPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.54, ALogP 4.38, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: CAWFRCMJYFIMLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.49, ALogP 3.77, HBA 4, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)n1
InChIKey: VWNMUULEHNRJQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.53, ALogP 3.27, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ncccn2)CC1)c1cc2ccccc2cn1
InChIKey: IKIWWXGJBAISGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.49, ALogP 2.36, HBA 6, HBD 1, PSA 74.25, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1cc2ccccc2cn1
InChIKey: YPKNRVSBLNMPFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 4.12, HBA 5, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2)CC1)c1cc2ccccc2cn1
InChIKey: AJIGPZIDDACLTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(F)cc2)CC1)c1cc2ccccc2cn1
InChIKey: RKLDGOMILCFJDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1cc2ccccc2cn1
InChIKey: PEJKTDOJOAMLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 3.27, HBA 5, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: QOYFIOFBKVQOQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: PAAUBDWPMHOPRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: KAXPLEDCXIAJCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1ccc2ccccc2n1
InChIKey: YDUOGPTWZPFZHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.5, ALogP 2.96, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: IQJMNZLVYKGIIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.48, ALogP 2.72, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: JZXUXPRHDPKHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccc1
InChIKey: MXPOQDYZUGUMLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.53, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1ccccc1
InChIKey: UIIXJYGCNLZGHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: AYAGRFXLIOXRCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)c1
InChIKey: HIHVVYZXHODHBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CHWNCWDZWSQLTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.47, ALogP 2.12, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CXYBQVQGXXMVAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.47, ALogP 1.82, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cccc(C)n3)CC2)c1
InChIKey: KUPPIFHNMMBQBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 382.51, ALogP 2.73, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cccnc1
InChIKey: OJEDMBNNWQTAKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(N)=O
InChIKey: LWUHWHABBRUJHH-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=[N+]=[N-])C(N)=O
InChIKey: ODNNSKWWOYPWAO-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1052.26
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCN=[N+]=[N-])C(N)=O
InChIKey: XKDVAFONAIGHHA-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1052.26
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CN=[N+]=[N-])C(N)=O
InChIKey: GMRAYQVDTHJHDB-ZRBRQIMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1052.26
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: DIDFXWFVHNRNMN-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1048.22