lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccnc(-n2nc(C3CC3)cc2O)c1
InChIKey: WEZPYYZPYXGXHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Activity Assay: The ability of test compounds to inhibit the activity of JMJD2A was determined in 384-well plate format under the following reaction conditions: 2 nM JMJD2A, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of plate, followed by the addition of 2 μl of 6 nM JMJD2A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 245.24, ALogP 1.55, HBA 5, HBD 2, PSA 88.24, QED 0.86
Compound (SMILES): COc1ccc(N(CCCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIKey: DYLSSJRMONSQGQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in HEK cells by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 563.06, ALogP 7.28, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
InChIKey: RRJDFENBXIEAPD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to human HDAC2 assessed as inhibition constant measured after 1 hrs
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.29, ALogP 2.62, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): CO/C=C/C(=O)c1cc2c3c(c(N)cc(NC(=O)C(C)C)c3n1)N=C2
InChIKey: OKZVXALNOKYCRL-SNAWJCMRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to human PI3Kgamma diluted 30 fold and equilibrate for 6 hrs by scan-kinetic platform assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.37, ALogP 2.82, HBA 6, HBD 2, PSA 106.67, QED 0.32
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -50 mV holding potential by patch clamp assay
Measurement: IC50 = 2905.4 nM (pChEMBL 5.539999961853027)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC1=O
InChIKey: QTDDOYSPIKOADE-BSUCQFSCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Activation of human Y2R expressed in HEK293 cells assessed as inhibition of isoproterenol-induced increase in intracellular cAMP levels by calcium 5 dye-based FLIPR assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2262.66
Compound (SMILES): O=C(O)c1ccnc(-n2nc(C3CC3)cc2O)c1
InChIKey: WEZPYYZPYXGXHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Activity Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 5 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen® Streptavidin-coated Donor beads, and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 μg/ml beads.The assay reaction was initiated by the following: 3 μl of the mixture of 90 nM H3K36me2-biotin labeled peptide and 0.6 μM alpha-ketoglutaric acid with 3 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of 384 well Proxiplate (Perkin Elmer), followed by the addition of 3 μl of 0.9 nM FBXL10 to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 3 μl of 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA containing appropriate dilution of anti H3K36me1 antibody. Plates were incubated at room temperature for 40 minutes, followed by addition of 3 μl of 50 μg/ml AlphaScreen® Streptavidin-coated Donor beads and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA. Plates were read by EnVisionMultilabel Reader in AlphaScreen mode after a minimum of 2 hour or up to overnight incubation at room temperature. The AlphaScreen signal for each well was used to determine inhibition constant (IC50).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 245.24, ALogP 1.55, HBA 5, HBD 2, PSA 88.24, QED 0.86
Compound (SMILES): COc1ccc(N(CCCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIKey: DYLSSJRMONSQGQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cells by radioligand binding assay
Measurement: Ki = 8253 nM (pChEMBL 5.079999923706055)
Descriptors: MW 563.06, ALogP 7.28, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
InChIKey: RRJDFENBXIEAPD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to human HDAC3 assessed as inhibition constant measured after 1 hrs
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 287.29, ALogP 2.62, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor long isoform (unknown origin) expressed in HEK293 cells assessed as inhibition of dopamine-induced calcium flux after 15 mins by calcium 4-dye based FLIPR assay
Measurement: IC50 = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): COc1ccc(N(CCCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIKey: DYLSSJRMONSQGQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in HEK cells by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 563.06, ALogP 7.28, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
InChIKey: RRJDFENBXIEAPD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 287.29, ALogP 2.62, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of dopamine-induced calcium flux after 15 mins by calcium 4-dye based FLIPR assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: ZDTMOXOTRBDQHN-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Activation of human Y5R expressed in HEK293 cells assessed as inhibition of isoproterenol-induced increase in intracellular cAMP levels by calcium 5 dye-based FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 4064.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC1=O
InChIKey: QTDDOYSPIKOADE-BSUCQFSCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Activation of human Y5R expressed in HEK293 cells assessed as inhibition of isoproterenol-induced increase in intracellular cAMP levels by calcium 5 dye-based FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2262.66
Compound (SMILES): COc1ccc(N(CCCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIKey: DYLSSJRMONSQGQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human H1 receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 7031 nM (pChEMBL 5.150000095367432)
Descriptors: MW 563.06, ALogP 7.28, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
InChIKey: RRJDFENBXIEAPD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 287.29, ALogP 2.62, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at serotonin 5-HT1A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin-induced calcium flux after 15 mins by calcium 4-dye based FLIPR assay
Measurement: IC50 = 587.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): COc1ccc(N(CCCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIKey: DYLSSJRMONSQGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 563.06, ALogP 7.28, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
InChIKey: RRJDFENBXIEAPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Activity: The following non-trypsin coupled in-vitro HDAC enzymatic endpoint assay was used to assay the compounds of the invention. Below is a standardized protocol for running HDAC selectivity panel on Caliper LabChip EZ-Reader Instrument.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.29, ALogP 2.62, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin 5-HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin-induced calcium flux after 15 mins by calcium 4-dye based FLIPR assay
Measurement: IC50 = 257.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): COc1ccc(N(CCCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIKey: DYLSSJRMONSQGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 563.06, ALogP 7.28, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at serotonin human 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced calcium flux after 15 mins by calcium 4-dye based FLIPR assay
Measurement: IC50 = 177.6 nM (pChEMBL 6.75)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): COc1ccc(N(CCCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIKey: DYLSSJRMONSQGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT expressed in HEK cells by radioligand binding assay
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 563.06, ALogP 7.28, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor in rat strriatum homogenates after 20 mins by liquid scintillation counting
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat cerebral cortex homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as inhibition of dopamine-induced cAMP accumulation preincubated for 15 mins followed by dopamine induction and measured after 30 mins by HTRF assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H] methylhistamine from histamine H3 receptor in rat cerebral cotex homogenates after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cotex homogenates after 10 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 180 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-QNB from M1 receptor (unknown origin) in cell membrane homogenates after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ACOZPXLCYUQMHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H] WIN35,428 from rat striatum homogenate DAT after 8 hrs mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O
InChIKey: FHLUNTRPMOXZED-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
InChIKey: RRJDFENBXIEAPD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of His-tagged GST-fused human HDAC3/NcoR2 expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide substrate preincubated for 3 hrs by microfluidic capillary electrophoresis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 287.29, ALogP 2.62, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O
InChIKey: FHLUNTRPMOXZED-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O
InChIKey: FHLUNTRPMOXZED-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): N#CN[C@H]1C[C@@H](O)c2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: OSNRNYVOCOFEIX-UONOGXRCSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human PBMC assessed as reduction in IL10-induced STAT3 phosphorylation preincubated for 75 mins followed by IL10 addition and measured after 15 mins by FACS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 2.17, HBA 5, HBD 3, PSA 97.62, QED 0.5
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LERNTVKEWCAPOY-VOGVJGKGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 392.52, ALogP 2.35, HBA 6, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): c1ccc(CN2CCN(CC3CSC4(CCCCC4)O3)CC2)cc1
InChIKey: ZBAJQMFEBGHQTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 346.54, ALogP 3.6, HBA 4, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C
InChIKey: FRVSRBKUQZKTOW-YOCNBXQISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 630.83, ALogP 4.68, HBA 8, HBD 1, PSA 107.97, QED 0.38
Compound (SMILES): CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O
InChIKey: LQKQLKMTJOMCMJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Binding affinity to human NOX1 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence base assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 279.34, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC1(C)SCC(CN2CCC(Cc3ccccc3)CC2)S1
InChIKey: UKBSDZLTDAZSCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 321.56, ALogP 4.53, HBA 3, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): c1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
InChIKey: NFYUFTSYYMYPCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant incubated for 150 mins by radioligand binding assay
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.62, ALogP 5.45, HBA 3, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
InChIKey: UKIVPXWUVXIMDE-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 781.08, ALogP 7.81, HBA 6, HBD 1, PSA 66.25, QED 0.08
Compound (SMILES): Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
InChIKey: BOOMBLZEOHXPPX-BQYQJAHWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Novagen) to prepare a construct for C-terminal fusion of 6× histidine tag. After transformation of Rosetta 2 (DE3) E. coli, the expression of the protein was induced with IPTG. The E. coli was collected and homogenized, followed by the affinity purification of the 6× histidine fusion protein using HisTrap HP columns (GE Healthcare Japan Corp.) and gel filtration purification using Superdex 200 columns (GE Healthcare Japan Corp.) to obtain the IDH1R132H or IDH1R132C protein of interest.IDH1R132H and IDH1R132C each convert 2-oxoglutarate and NADPH to D-2-hydroxyglutarate (2-HG) and NADP+. Therefore, the activity of the IDH1R132H and IDH1R132C enzymes can be measured by detecting NADPH levels.The enzyme inhibitory activity evaluation was carried out as follows: 40 μL each of reaction solutions containing different concentrations of each compound (100 mM Tris-HCl (pH 7.5), 150 mM NaCl, 20 mM MgCl2, 0.5 mg/mL bovine serum albumin, 1 mM reduced glutathione, 40 μM NADPH, 0.5 mM 2-oxoglutarate, 0.5% dimethyl sulfoxide, 50000 to 0.128 nM compound, and 12 nM IDH1R132H or 10 nM IDH1R132C as the enzyme) was added to each well of 384-well plates (Greiner Bio One International GmbH, #781096) and incubated at room temperature. While NADPH-derived fluorescence was occasionally monitored, the reaction was terminated by the addition of 5 μL of 0.5 M EDTA before consumption of NADPH. 5 μL of WST-8 reagent (Dojindo Laboratories, #CK04) was further added and mixed therewith. 15 minutes later, the absorbance at 450 nm was measured using a plate reader (PerkinElmer, Inc., EnVision). The observed absorbance value reflects the amount of residual NADPH. From the absorbance data, the enzyme inhibitory activity of each compound at each concentration was calculated and analyzed using medical statistical analysis software GraphPad Prism to calculate an IC50 value.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 535.79, ALogP 7.56, HBA 5, HBD 1, PSA 85.33, QED 0.27
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ZWMHIKWELPMOEB-MHZLTWQESA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 501.63, ALogP 4.62, HBA 4, HBD 5, PSA 129.33, QED 0.13
Compound (SMILES): O=C1N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YEWOHTVJCCDCCS-LKELSTGYSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of human alpha-L-iduronidase using 4-methylumbelliferyl-alpha-L-iduronide as substrate assessed as inhibition constant
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 191.14, ALogP -3.35, HBA 5, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIKey: NBAIXBAUHIQQGF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 451.48, ALogP 3.2, HBA 7, HBD 1, PSA 97.17, QED 0.65
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(CO)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: NQNFUESZOLQGRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type recombinant HIV-1 His-tagged p66/p51 reverse transcriptase assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.99, ALogP 4.69, HBA 4, HBD 3, PSA 99.26, QED 0.37
Compound (SMILES): COc1ccc(-c2cccc3c2COC3=O)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: DKIJCVRAYOJBFA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.47, ALogP 2.88, HBA 7, HBD 1, PSA 94.82, QED 0.62
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: HUKUWVMNGPQGBP-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 509.63, ALogP 3.96, HBA 10, HBD 1, PSA 140.7, QED 0.1
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Nc2cccc(C(F)(F)F)c2)ncn1
InChIKey: HCEUAODDMPXUFF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.43, ALogP 3.66, HBA 6, HBD 3, PSA 90.38, QED 0.54
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CCCCC3CCSS3)CC2)cc1
InChIKey: SFZRPWMPQBETGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 394.61, ALogP 4.05, HBA 5, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(N6CCC[C@@H](O)C6=O)ccc54)ncn3)CC2)n1
InChIKey: WYCBJYYEIKRIBR-JOCHJYFZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.61, ALogP 3.21, HBA 10, HBD 1, PSA 120.95, QED 0.52
Compound (SMILES): CN1CCC(NC(=O)C(NC(=O)Nc2ccc(Br)cc2)C2CCCC2)CC1
InChIKey: MYSKNWOMJJLATG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.38, ALogP 3.34, HBA 3, HBD 3, PSA 73.47, QED 0.66
Compound (SMILES): CN1C[C@@H](c2cccc(Br)c2)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: WFGDKYOYHAYQLW-HFZDXXHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.43, ALogP 5.27, HBA 5, HBD 0, PSA 54.45, QED 0.41
Compound (SMILES): O=[N+]([O-])CC(c1ccc(N2CCOCC2)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: XAXCDRPWYHYBJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.5, ALogP 5.08, HBA 4, HBD 1, PSA 71.4, QED 0.34
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(C4CC4)cc3)sc12
InChIKey: RUYKWEJPYZQKSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 342.45, ALogP 4.41, HBA 5, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RZMAPGTVSWFYCK-XMHGGMMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo luminescent assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 593.66, ALogP 4.56, HBA 7, HBD 1, PSA 104.73, QED 0.31
Compound (SMILES): Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: ZYSIAQDFLFFVJJ-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 444.93, ALogP 5.97, HBA 4, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): CCOC(=O)CNP(=O)(CC/C=C(\C)C=O)Oc1ccccc1
InChIKey: IFWANSVFHUNDEY-RIYZIHGNSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of Vgamma9Vdelta2 T cells proliferation incubated for 3 days by gamma delta TCR/PE-CD3+ antibody staining based FACS analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.33, ALogP 2.95, HBA 5, HBD 1, PSA 81.7, QED 0.31
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)NCc1cccnc1
InChIKey: UVDDZGMMSHBCTK-MQRHHAAQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 516.73, ALogP 7.68, HBA 4, HBD 2, PSA 71.45, QED 0.22
Compound (SMILES): CNC1CCN(c2cccc(-n3ncc4cnc(-c5c(F)cccc5OC)cc43)n2)CC1
InChIKey: KZXZAIXIQVLACA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.5, ALogP 3.82, HBA 7, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: PHCCIZUSGUESNG-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 735.3, ALogP 5.34, HBA 5, HBD 5, PSA 148.74, QED 0.15
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(S(N)(=O)=O)C2
InChIKey: KLNAYAYIBPVNHG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 567.09, ALogP 3.37, HBA 9, HBD 3, PSA 156.61, QED 0.37
Compound (SMILES): COc1ccc2nc(-c3ccccc3)nc(CCNC(C)=O)c2c1
InChIKey: BLVHQCHVWVWJQJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.38, ALogP 2.98, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCCCC2
InChIKey: LVOSATBGCNATES-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.49, ALogP 7.02, HBA 6, HBD 2, PSA 75.62, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)c1ccon1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: WBVDGYMKUBVIGV-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 16190 nM (pChEMBL 4.789999961853027)
Descriptors: MW 437.48, ALogP 4.48, HBA 6, HBD 2, PSA 124.67, QED 0.43
Compound (SMILES): Cc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@@H](C)CC(=O)O)cc1
InChIKey: IGEYBBZLLOTKIF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.53, ALogP 5.49, HBA 4, HBD 1, PSA 64.35, QED 0.45
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2cc(Nc3cnn(CCO)c3)ncn2)c1
InChIKey: ZVSVRONQWAYMCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 363.38, ALogP 1.93, HBA 8, HBD 3, PSA 128.75, QED 0.58
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(F)c2)CC1
InChIKey: NFYQCOMGMFYPLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.0166 nM (pChEMBL 10.779999732971191)
Descriptors: MW 426.87, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1cncc(F)c1
InChIKey: HXIQPHPNBUZRQK-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 315.31, ALogP 0.91, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
InChIKey: JZWSZGVTKNYBGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 290.37, ALogP 0.7, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)CC#N)nc2)c1Cl
InChIKey: WDTLFYYWHXCUIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.36, ALogP 5.28, HBA 8, HBD 2, PSA 118.39, QED 0.41
Compound (SMILES): C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)c(=O)c1=O
InChIKey: YQNOYIPSABRTIU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 639.14, ALogP 2.8, HBA 11, HBD 5, PSA 174.52, QED 0.07
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccco1
InChIKey: AXJLEDBYMYFPHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 327.11, ALogP 3.26, HBA 4, HBD 2, PSA 74.83, QED 0.3
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1
InChIKey: VVMPLFOVCSRJQQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA kinase domain by HTRF KinEASE biochemical assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 477.83, ALogP 3.9, HBA 7, HBD 1, PSA 91.04, QED 0.47
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c(=O)[nH]1
InChIKey: NQGMPPVAZUNBPH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 547.7, ALogP 5.19, HBA 7, HBD 1, PSA 100.53, QED 0.48
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4cncn4C)cc(C)nc23)c1Cl
InChIKey: UVAFTSLABQOVGX-NRFANRHFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 588.52, ALogP 4.73, HBA 7, HBD 1, PSA 106.42, QED 0.33
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIKey: KJNJFDFMVPBAGB-OIFPXGRLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 616.72, ALogP 3.78, HBA 7, HBD 4, PSA 151.93, QED 0.19
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccc(-c2ccccc2OCC)nc1
InChIKey: GZWOHDDCPMXISP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.49, ALogP 5.55, HBA 6, HBD 0, PSA 70.54, QED 0.36
Compound (SMILES): Cn1nc(OCc2cccc3ccccc23)c2cc([N+](=O)[O-])ccc21
InChIKey: SMLNMFCFRWMVSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki >= 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 333.35, ALogP 4.21, HBA 5, HBD 0, PSA 70.19, QED 0.41
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc4c(c2)CCCN4C)n3C)c1
InChIKey: MZIYTNCMMBKAEV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 539.06, ALogP 5.09, HBA 7, HBD 2, PSA 92.67, QED 0.36
Compound (SMILES): COc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: GEXUHNGZLUQIMG-KXNXZCPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 217.27, ALogP 2.5, HBA 3, HBD 1, PSA 48.39, QED 0.86
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)nc3[nH]ccc23)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: OKSMKFDZVGHQHS-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 575.78, ALogP 7.14, HBA 7, HBD 3, PSA 99.35, QED 0.2