lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIKey: MHXTXRZADPVWNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.31, ALogP 4.26, HBA 5, HBD 1, PSA 68.38, QED 0.65
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccc5ccccc5c4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: TXPWCFRRRKKLCN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of HIS-tagged recombinant human GR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 596.78, ALogP 4.44, HBA 7, HBD 2, PSA 102.18, QED 0.15
Compound (SMILES): COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2
InChIKey: HVBMZIVDVKAMGA-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.88, ALogP 3.87, HBA 6, HBD 1, PSA 86.99, QED 0.68
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: BLLJUCXNHUVEHL-PMACEKPBSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human whole blood assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 528.59, ALogP 3.81, HBA 8, HBD 3, PSA 126.49, QED 0.33
Compound (SMILES): OCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIKey: MHXTXRZADPVWNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 382.31, ALogP 4.26, HBA 5, HBD 1, PSA 68.38, QED 0.65
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: BLLJUCXNHUVEHL-PMACEKPBSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μL of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 528.59, ALogP 3.81, HBA 8, HBD 3, PSA 126.49, QED 0.33
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(ccn2-c2ccccc2)c1
InChIKey: KXMNTAAQVMYDJJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.32, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc5ccccc5c4)[C@H](C(=O)NCCc4ccc5ccccc5c4)C3)cc2)C[C@H]1C(=O)NCCc1ccc2ccccc2c1
InChIKey: WXGGDWQSQXLFNY-YBJJJAAASA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1011.24
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(o1)CNCC2
InChIKey: LAVZXLHFQGGPKY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 290.37, ALogP 3.96, HBA 3, HBD 1, PSA 38.06, QED 0.78
Compound (SMILES): O=C1NCC/C(=N\Nc2cccnc2)c2c1[nH]c1ccc(F)cc21
InChIKey: BBSNLVGUSKQSBU-OEAKJJBVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.33, ALogP 2.65, HBA 4, HBD 3, PSA 82.17, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCCCC#N)cc2o1
InChIKey: DCSUWIPRZKZFBT-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 509.61, ALogP 6.59, HBA 6, HBD 1, PSA 99.59, QED 0.25
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)nc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: QIGYXMSLVGKVTF-LIQRKBDRSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 910.09, ALogP 5.15, HBA 7, HBD 4, PSA 169.91, QED 0.12
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccc(F)cc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1
InChIKey: UCXMATXWZYMRHZ-FKGARJMKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 981.06, ALogP 6.31, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)COCC(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: YKIYEBJRCUOEGF-BDJQJBLGSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 877.06, ALogP 3.84, HBA 7, HBD 4, PSA 166.25, QED 0.13
Compound (SMILES): Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc2[nH]ncc12
InChIKey: KKTYFCMSPIVBTR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 389.48, ALogP 3.89, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4Cl)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: LPYGBCRUPYRXDI-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 623.28, ALogP 6.49, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)cc(F)c4F)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: CTMZMCRCOXTORC-WKAXZJORSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 624.82, ALogP 6.12, HBA 6, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): O=C(NC1CCNCC1)c1cc2c(NC(=O)c3c(Cl)cccc3Cl)ccnc2[nH]1
InChIKey: LJRSRJRCXIJFJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.31, ALogP 3.6, HBA 4, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(ccn2-c2ccccc2)c1
InChIKey: KXMNTAAQVMYDJJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.32, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3nnc(-c4ccc5[nH]ccc5c4)s3)C3CCN2CC3)c1
InChIKey: ADPGBLDMLCUZBX-RTWAWAEBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.54, ALogP 4.17, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4Cl)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: LPYGBCRUPYRXDI-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 623.28, ALogP 6.49, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)cc(F)c4F)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: CTMZMCRCOXTORC-WKAXZJORSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 624.82, ALogP 6.12, HBA 6, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3nnc(-c4ccc5[nH]ccc5c4)s3)C3CCN2CC3)c1
InChIKey: ADPGBLDMLCUZBX-RTWAWAEBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 417.54, ALogP 4.17, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(ccn2-c2ccccc2)c1
InChIKey: KXMNTAAQVMYDJJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.32, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(ccn2-c2ccccc2)c1
InChIKey: KXMNTAAQVMYDJJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.32, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNC(=O)C1CCCCN1Cc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: FDBJJWXYNYWCAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 862.44, ALogP 10.47, HBA 10, HBD 2, PSA 116.3, QED 0.08
Compound (SMILES): COc1ccc(-c2cc3[nH]nc(C4CC4)c3c(-c3ccc(OC(F)F)cc3)n2)cc1
InChIKey: YDTYNBYRIJBXFT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.42, ALogP 5.78, HBA 4, HBD 1, PSA 60.03, QED 0.44
Compound (SMILES): COc1c(Cl)cc(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: RRAKLETUYKWVTI-KMDPETRASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 561.12, ALogP 5.21, HBA 5, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): CCCCCCNC(=O)/C=C/c1ccc(Nc2nc3ccccc3c3[nH]c(C(CCC)CCC)nc23)cc1
InChIKey: IKPQRXHRXPMFJD-DYTRJAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 511.71, ALogP 8.25, HBA 4, HBD 3, PSA 82.7, QED 0.12
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3cccs3)nc2[nH]1
InChIKey: IZFMAMDDRPYNBC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 513.41, ALogP 5.84, HBA 5, HBD 2, PSA 66.49, QED 0.19
Compound (SMILES): C[C@H]1CC(c2ccccc2)=NN(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: NYHIXPIBUNDOQS-ZDUSSCGKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.28, ALogP 3.66, HBA 3, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: IAKYMOCOOLSNET-VAUYBVJASA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1445.64
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1c(F)cc(Br)cc1F
InChIKey: CWPIWHLLXLLRRC-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 557.4, ALogP 4.92, HBA 5, HBD 1, PSA 85.67, QED 0.23
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3ccco3)[nH]c2n1
InChIKey: DXQRFQMWRINTPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 295.35, ALogP 3.2, HBA 5, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: CVHGLSHXHMFDJX-UUWRZZSWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 735.21, ALogP 5.6, HBA 11, HBD 4, PSA 159.64, QED 0.09
Compound (SMILES): Cn1cc(C(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)C(=O)O)N(C(=O)c3cnoc3C3CC3)C2)nn1
InChIKey: VFGNIQNALZGPIY-LZOPWLNASA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 891.92, ALogP 3.4, HBA 15, HBD 7, PSA 272.6, QED 0.05
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: RRHLWMJXNYZWSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.54, ALogP 4.16, HBA 5, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4c(Cl)ccnc4Cl)C(=C)[C@@H]3C[C@H]12
InChIKey: OMZKVHBXIMOUBG-FFADREKWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.31, ALogP 4.78, HBA 5, HBD 0, PSA 65.49, QED 0.3
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1ccccc1F)CC2
InChIKey: WXQVYBGQMVXCAZ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 3.08, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
InChIKey: SGGWPTVIXDFUJD-MHZLTWQESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 570.65, ALogP 5.23, HBA 6, HBD 4, PSA 151.28, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IPZRBBHLFWEYAG-MAFKNJPWSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 3220.39
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: VBTTWYWMPMZJMW-HWLUPWGYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1138.35
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(NC(CO)CO)nc21
InChIKey: ZIBUGCUQIGHODU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 409.45, ALogP 1.88, HBA 10, HBD 4, PSA 134.15, QED 0.33
Compound (SMILES): COc1cccc([C@H](C)NC(=O)c2cn(C)c3ccc(-c4ccn5nc(NC(=O)C(C)C)nc5c4)cc23)c1
InChIKey: AONQYOFLFYDFEP-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 510.6, ALogP 4.98, HBA 7, HBD 2, PSA 102.55, QED 0.32
Compound (SMILES): CC(=O)N1C[C@H](NC(=O)c2c[nH]nn2)C[C@H]1C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIKey: GNYXSLHTVYZMNN-MSLDTUSLSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 784.81, ALogP 2.23, HBA 12, HBD 8, PSA 257.43, QED 0.06
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccc(F)cc1
InChIKey: QMOMJKGWMLHHTP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.44, ALogP 4.79, HBA 2, HBD 3, PSA 56.92, QED 0.47
Compound (SMILES): COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3ccccc3)n2C)c(F)c1
InChIKey: HNZJRXLKUVPBIA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in CHO cells by cAMP assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 501.44, ALogP 4.98, HBA 6, HBD 1, PSA 74.49, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: VVPLASNFMWLWPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560.69, ALogP 3.53, HBA 6, HBD 2, PSA 144.07, QED 0.37
Compound (SMILES): O=C1Cc2ccc(C(=O)N3CCN(c4ccc(-c5ccc(F)c(Cl)c5)cn4)CC3)cc2N1
InChIKey: JYSACZHWTRARSW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 298.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 450.9, ALogP 4, HBA 4, HBD 1, PSA 65.54, QED 0.65
Compound (SMILES): CN(c1ccc(F)cc1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: NFNHWRODINRFIM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 325.73, ALogP 2.89, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CC(C)Oc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: MEGYMYFGAZFZKU-RWYGWLOXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 878.06, ALogP 8.59, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccccc2)c(O)cc1O
InChIKey: XGURIMDAOVIPCF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 294.35, ALogP 4.07, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FUCFCQJDVXDRBH-MBMYHTPJSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1030.06
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIKey: JWOBZWWKGCEYCE-MLAKMTLVSA-N
Target: Glypican-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51654
Assay: Binding affinity to GPC3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2243.53
Compound (SMILES): O=C1NCCOCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: QLCDRNQWAOWURL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.36, ALogP 1.27, HBA 7, HBD 4, PSA 116.85, QED 0.49
Compound (SMILES): COc1cc(C)c2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1
InChIKey: WKXRHZYCUOGYAO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 387.41, ALogP 5.13, HBA 6, HBD 0, PSA 57.13, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3NC(=O)C(C)(C)C#N)c(C)c2)cc1
InChIKey: JPNBDMMJKYCISL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 503.62, ALogP 5.13, HBA 5, HBD 2, PSA 116.13, QED 0.44
Compound (SMILES): CN1CCCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)CC1
InChIKey: UQXNWFJSUGHIFK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.57, ALogP 5.26, HBA 6, HBD 2, PSA 72.97, QED 0.34
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: XVBRHQNMERSDLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 48340 nM (pChEMBL 4.320000171661377)
Descriptors: MW 432.89, ALogP 1.91, HBA 6, HBD 2, PSA 110.16, QED 0.64
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@@](N)(C(=O)O)C1
InChIKey: PQGFLCPJFFDDGN-LAEOZQHASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.13
Compound (SMILES): O=C(O)CC(O)(CCc1ccc(-c2cccc3c2NCCC3)cc1)C(=O)O
InChIKey: AXEWYDPUMYFPPF-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.42, ALogP 2.93, HBA 4, HBD 4, PSA 106.86, QED 0.6
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)[nH]c2n1
InChIKey: PLYPUFOPXDLKMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 297.39, ALogP 3.21, HBA 5, HBD 2, PSA 80.48, QED 0.57
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CCCCN=[N+]=[N-])cc1
InChIKey: HFBVAWBEJRFWHG-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 306.41, ALogP 3.06, HBA 4, HBD 2, PSA 90.25, QED 0.28
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(c3nnn[nH]3)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: BFMZSJFAMXBEBN-UNBDJWOASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 568.69, ALogP 4.08, HBA 7, HBD 3, PSA 131.12, QED 0.42
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)NCc1ccccc1
InChIKey: PJHFHEHDIDEJBH-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 567.09, ALogP 5.38, HBA 4, HBD 5, PSA 122.76, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NCCC(=O)N/N=C/c2ccc(-c3ccc(Br)s3)cc2)cc1
InChIKey: MUZDYYDYUNCUQN-ZMOGYAJESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.44, ALogP 3.78, HBA 6, HBD 3, PSA 113.65, QED 0.32
Compound (SMILES): COc1ccc(-c2cccc(Nc3cccc4onc(O)c34)c2)cc1
InChIKey: GLPAIFQAVDQODW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.36, ALogP 4.95, HBA 5, HBD 2, PSA 67.52, QED 0.55
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCCc2ccc(OC)cc2)nn1
InChIKey: ZTACOYRSTJHHES-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 478.64, ALogP 4, HBA 7, HBD 2, PSA 81.43, QED 0.23
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2-c2ccccc2)c1
InChIKey: SRLWWKNHFQXNKI-VOTSOKGWSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 304.35, ALogP 4.64, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: ICGBSYRTDZRTKZ-RKAQUQNXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 67.06 nM (pChEMBL 7.170000076293945)
Descriptors: MW 596.69, ALogP 6.93, HBA 7, HBD 2, PSA 109.34, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: IRSPYYYZACJWSE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.49, ALogP 4.65, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIKey: WVLHIJZNLYUXDZ-CPCISQLKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 347.18, ALogP 3.21, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3ccccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: LHLPMMNLDBPBHK-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.5, ALogP 2.68, HBA 8, HBD 0, PSA 90.21, QED 0.5
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1
InChIKey: YRDYYBPBINZIEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 425.5, ALogP 4.14, HBA 7, HBD 0, PSA 81.73, QED 0.48
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4N)nc3)nc(NCCO)nc21
InChIKey: UWTHXCXQCZZLMX-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.47, ALogP 1.33, HBA 11, HBD 4, PSA 144.62, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc(F)c(F)c4)s3)cc2)S1
InChIKey: QJYNOMSENMBZHZ-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 490.54, ALogP 4.68, HBA 8, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccccc2F)c(Cl)cc1Cl
InChIKey: PTSSRCLUKIZJHM-FBCYGCLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.21, ALogP 2.97, HBA 5, HBD 1, PSA 98.82, QED 0.49
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: GKKGLJFOOUQWAA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.53, ALogP 3.01, HBA 10, HBD 2, PSA 115.44, QED 0.36
Compound (SMILES): C#CCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIKey: BBNSKPZTKKCLDP-PMACEKPBSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.51, ALogP 4.93, HBA 4, HBD 0, PSA 44.76, QED 0.28
Compound (SMILES): CC(C)n1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)cn1
InChIKey: OZTPSXLBVICTLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.58, ALogP 3.45, HBA 11, HBD 2, PSA 109.81, QED 0.42
Compound (SMILES): COc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1Br
InChIKey: ADPYHOYMLSCAFL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.35, ALogP 4.06, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=C(NC1(C(=O)NCCc2c[nH]c3ccccc23)CCCCC1)Oc1ccccc1
InChIKey: UNTHAWAWWJUWIE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 224.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 405.5, ALogP 4.32, HBA 3, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: MXGPXXVAAQBLBE-YHBQERECSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 13245 nM (pChEMBL 4.880000114440918)
Descriptors: MW 534.65, ALogP 4.49, HBA 7, HBD 3, PSA 110.02, QED 0.39
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncc(C#N)c3C2)c2nc(C)c(C)nc21
InChIKey: FKTQPLCIPAQCTH-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 456.51, ALogP 2.67, HBA 9, HBD 2, PSA 138.88, QED 0.47
Compound (SMILES): N=C(N)NCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: DQKLJMOCCRWNIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.78, ALogP 2.25, HBA 3, HBD 3, PSA 83.9, QED 0.33
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CC6COCC6C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: VCKPNSBILGYSGE-RLQUIEGJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 888.1, ALogP 9.18, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1cc(Br)c(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1O
InChIKey: VNZHBHDYJMJRBP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.35, ALogP 3.76, HBA 5, HBD 2, PSA 78.87, QED 0.62