lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1Cc1ccccc1
InChIKey: PQIKBEJLCXECHM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of FITC-labeled C-terminal ubiquitin LRLRGG peptide from HDAC6-ubiquitin binding domain (1109 to 1215 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) by FPPD assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.34, ALogP 2.46, HBA 4, HBD 1, PSA 72.19, QED 0.79
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@H](/C=C/C(C)=O)C[C@@H]1CCNC1=O
InChIKey: YLKISXCDHYBBCG-VNKSYITESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.51, ALogP 2.27, HBA 4, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: YEFKPFBZAIPNLL-WEVVVXLNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.32, ALogP 3.39, HBA 4, HBD 2, PSA 83.83, QED 0.63
Compound (SMILES): COc1ccc2c(NC(=O)N3CCc4[nH]c5c(Cl)c(Cl)ccc5c4C3)c[nH]c2c1
InChIKey: GBHUSWAWZJQZAN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.31, ALogP 5.55, HBA 2, HBD 3, PSA 73.15, QED 0.39
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JHPVAFKJRDQHCS-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 493.5, ALogP 5.3, HBA 8, HBD 2, PSA 120.06, QED 0.34
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)[nH]c2c(F)cc(F)cc2c1=O
InChIKey: BZMIYXBCAZTFHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 528.52, ALogP 4.25, HBA 6, HBD 3, PSA 112.36, QED 0.32
Compound (SMILES): CC(C)N(C(=O)Cc1cnn(C)c1-c1ccccc1)[C@@H](C(=O)NC12CC(C)(C1)C2)c1cc(F)ccc1F
InChIKey: OOFUSRCQQYUYMT-CSJMBUEXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 506.6, ALogP 4.94, HBA 4, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)C1CCN(C(C)C)CC1
InChIKey: CQYJSJVANVKWLD-QGZVFWFLSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 541.62, ALogP 6.03, HBA 6, HBD 1, PSA 70.59, QED 0.41
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc(Cl)cc2)c2ccccc21.[Br-]
InChIKey: GVRQSCADLJNWHO-YCBFMBTMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 319.1 nM (pChEMBL 6.5)
Descriptors: MW 632.03, ALogP 8.1, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3ccc(F)cc3OC2)cc1C(=O)O
InChIKey: BQLXGCLOOXTJRM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.33, ALogP 2.86, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: UEEDCEBCEVDEMA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 310.74, ALogP 3.95, HBA 2, HBD 3, PSA 73.57, QED 0.52
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: IJHBZJCUTKVHPA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 561.02, ALogP 2.95, HBA 10, HBD 1, PSA 135.22, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSC1CC(=O)N(CCC(=O)NCCCCC(NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C1=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: ZYXUBUJWYNKQRP-VNDAWVOGSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 4131.49
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)[C@]23CCC(C)(C)C[C@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)(C)C)cc1
InChIKey: LWAZRMRKYYCGPG-LSOYQOGQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1074.52
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(F)c(N)c(Cl)c4F)c(Cl)cc23)CC1
InChIKey: GJIGTRQYADPSGW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 656.5, ALogP 5.89, HBA 8, HBD 1, PSA 121.14, QED 0.16
Compound (SMILES): O=C(Nc1cnccc1-c1ccc2c(c1)OCO2)c1c[nH]c2ncc(-c3ccncc3)cc12
InChIKey: DJGWXTVLYJTLPR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 435.44, ALogP 4.67, HBA 6, HBD 2, PSA 102.02, QED 0.43
Compound (SMILES): COc1ccc(COC(=O)/C=C/C(=O)NNC(=O)CCc2ccccc2C(=O)N[C@H](C)c2cccc3ccccc23)cc1OC
InChIKey: XROVZHPKVKWQFL-IESBNPPRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 609.68, ALogP 4.73, HBA 7, HBD 3, PSA 132.06, QED 0.12
Compound (SMILES): Fc1ccc(NC(=S)Nc2ccccc2)cc1
InChIKey: KTNYUNOFVOQYRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 246.31, ALogP 3.63, HBA 1, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): COc1ccccc1-c1csc(Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)n1
InChIKey: VVUQVXCSKYFUNF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 4.66, HBA 8, HBD 2, PSA 106.35, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)n4cncn4)cc3)CC2)cc1
InChIKey: SGZKFDMNBDEBDT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.49, ALogP 1.49, HBA 8, HBD 0, PSA 97.63, QED 0.61
Compound (SMILES): CN(C)Cc1ccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c23)cc1
InChIKey: JMVXABPPLNPVDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 658.69, ALogP 6.03, HBA 11, HBD 1, PSA 125.24, QED 0.2
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: MPJRDPGPANDYEV-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 359.38, ALogP 3.25, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): Cc1cc(Cl)ccc1OCc1cc(O)cc(OCC2CCCCO2)n1
InChIKey: VCAZONRSRILVDN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.84, ALogP 4.28, HBA 5, HBD 1, PSA 60.81, QED 0.83
Compound (SMILES): O=C(NCc1cnn[nH]1)c1ncc2c(=O)n(CC3CCCCC3)ccc2c1O
InChIKey: QXBDLJVQLWASQL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 382.42, ALogP 1.73, HBA 7, HBD 3, PSA 125.79, QED 0.62
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: YOZXVPQCTZYLQV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.36, ALogP 2.05, HBA 5, HBD 2, PSA 113.43, QED 0.74
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1
InChIKey: ZICRDHLTJFISDV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 30560 nM (pChEMBL 4.510000228881836)
Descriptors: MW 353.83, ALogP 3.12, HBA 6, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): Fc1ccc(-c2ccnc3c(-c4nc5ccccc5s4)cnn23)cc1
InChIKey: YCIYWUQFPRIVRR-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR in Escherichia coli DH5 transfected with lacZ reporter and JN105 production plasmid incubated for 4 hrs by beta-galactosidase reporter based miller test
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.39, ALogP 4.81, HBA 5, HBD 0, PSA 43.08, QED 0.46
Compound (SMILES): Cc1c(-c2ccc(F)cc2)ccc2nc(-c3ccc(CNCCN(C)C)cc3)[nH]c12
InChIKey: ODNNMVIYBUWAPV-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 402.52, ALogP 5, HBA 3, HBD 2, PSA 43.95, QED 0.43
Compound (SMILES): COC1CCN(c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)CC1
InChIKey: OQGJWVQXGAAZPF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 420.54, ALogP 4.49, HBA 8, HBD 2, PSA 89.19, QED 0.5
Compound (SMILES): CNCCN1CCC[C@@H](C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)C1
InChIKey: PIODVFSLIVMBOU-GOSISDBHSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 439.95, ALogP 3.93, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): CCCn1cc(-n2c(C3CC3)c(C(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: VVWRGERJGLYJDO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.52, ALogP 5.07, HBA 6, HBD 2, PSA 98.38, QED 0.38
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1c(-c2ccc(Cl)cc2)nc2occn12
InChIKey: IEOYLECRSAQGOT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.83, ALogP 4.14, HBA 4, HBD 1, PSA 59.54, QED 0.58
Compound (SMILES): N=S(=O)(/C=C/c1ccc(O)cc1)c1ccccc1F
InChIKey: MHQPJZKOJDKCIF-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.32, ALogP 3.61, HBA 3, HBD 2, PSA 61.15, QED 0.9
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: RELMMSQMWOORDD-HKBRZJSISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 827.06, ALogP 5.98, HBA 11, HBD 2, PSA 151.23, QED 0.2
Compound (SMILES): COC(=O)C(Cc1cccc(-c2ccco2)c1)NC(=O)OCc1ccccc1
InChIKey: DAQZGALYAGBSKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Binding affinity to TRPM8 (unknown origin) assessed as inhibition constant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.41, ALogP 3.96, HBA 5, HBD 1, PSA 77.77, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(c(C(=O)Nc3ccccc3C(=O)O)cn2-c2cnn(C(C)C)c2)c2ccccc21
InChIKey: SZCQFABVRVTTAF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 155.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 483.53, ALogP 4.69, HBA 7, HBD 2, PSA 111.15, QED 0.36
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: RDMIKLGGLMHKPF-TXEJJXNPSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 391.4, ALogP 3.62, HBA 4, HBD 4, PSA 99.59, QED 0.55
Compound (SMILES): CCOC(=O)[C@H](CSS(=O)(=O)c1ccccc1)n1cc(C(C2CCCCC2)N2CCc3ccccc3C2)nn1
InChIKey: DFRUPTYVDWAJGF-MBMZGMDYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 568.77, ALogP 5.18, HBA 9, HBD 0, PSA 94.39, QED 0.24
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(NC(=O)C(F)(F)F)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: DQHQRXLUZBQCHY-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 567.45, ALogP 3.24, HBA 8, HBD 1, PSA 100.03, QED 0.38
Compound (SMILES): C#CCNC(=O)COc1ccc2[nH]cc(CCNC(=O)C(CCC(C)C)C(=O)NO)c2c1
InChIKey: MCFUPODZKPJMKO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 442.52, ALogP 1.51, HBA 5, HBD 5, PSA 132.55, QED 0.15
Compound (SMILES): CCCCCCCNCc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: MRLPRBKLYJRFGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.92, ALogP 6.55, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): Cc1ccc(-c2ccc3c(-c4nccc(C#N)c4N4CCC(F)(c5nncn5C)CC4)cnn3n2)c(C)c1
InChIKey: FZVRYKQFCBRNJO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using QLLFNKTKSVEFTFC as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.58, ALogP 4.54, HBA 9, HBD 0, PSA 100.82, QED 0.35
Compound (SMILES): O=C(CCCCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: MXHWZYIMQBIOHY-DLBZAZTESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 332.44, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: HNWPBHDOXHQUSJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(CCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: HXZQUUUNIRIPTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 476.54, ALogP 2.5, HBA 10, HBD 3, PSA 148.22, QED 0.35
Compound (SMILES): Cc1snc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)c1Cl
InChIKey: SPBFWBWXJWBYSJ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Inhibition of full length GPR17 (unknown origin) stably expressed in human 1321N1 cells incubated for 15 mins by cAMP based HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 362.26, ALogP 4.04, HBA 4, HBD 2, PSA 74.85, QED 0.74
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(N)=O)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: HBCIXTCOTZHZRQ-OROHLICZSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.02, ALogP 4.37, HBA 8, HBD 3, PSA 153.06, QED 0.34
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2C(F)(F)F)c(=O)c1
InChIKey: ZCCCQDOTASLZOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C)c2C)n1
InChIKey: JEMDKQMRHLWVHP-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): CNC(=O)c1ccn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: ZAMGHTLYFULRPY-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.42, ALogP 1.87, HBA 6, HBD 3, PSA 83.35, QED 0.65
Compound (SMILES): CN(C)CCC(=O)Nc1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: JIPYOLLMXPVMPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 414.87, ALogP 3.96, HBA 6, HBD 2, PSA 83.04, QED 0.61
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cc(C)cc2C)n(Cc2ccc(C)cc2)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: RQKUZHZTSPDNGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 609.63, ALogP 7.92, HBA 6, HBD 1, PSA 54.7, QED 0.15
Compound (SMILES): NNc1ccc2ccccc2c1
InChIKey: VNICRWVQYFRWDK-UHFFFAOYSA-N
Target: Secernin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q0VDG4
Assay: Inhibition of full length human SCRN3 transfected in HEK293T cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 2, PSA 38.05, QED 0.49
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3C=C[C@@H](O)[C@H]3O)c2n1
InChIKey: YBVRXYYSVHIWFW-GYSYKLTISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human A2AAR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 313.36, ALogP 0.78, HBA 7, HBD 3, PSA 110.08, QED 0.44
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cccc(OC)c4)nc3C2)cc1
InChIKey: KMAYOIUVGLNRAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 375.43, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)n2-c2ccc(C(C)(C)O)cc2)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: QUODIOROBSXYIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.54, ALogP 3.91, HBA 6, HBD 3, PSA 123.11, QED 0.33
Compound (SMILES): O=C1Cc2cc(NC3=C(c4ccccc4)C(=O)N(Cc4ccccc4)C3=O)ccc2N1
InChIKey: YVUZUOGEAFLPJC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 409.45, ALogP 3.57, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CCC(CC)NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: JDAGDWJKSJJDTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 6232 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.54, ALogP 5.59, HBA 4, HBD 3, PSA 88.05, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: UBPJYISTWCRHRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 887.05, ALogP 3.67, HBA 14, HBD 3, PSA 187.48, QED 0.08
Compound (SMILES): CCCN1C[C@H](C(=O)N[C@H](C)CC)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: AGTKNXCESPGYJK-AKCHCHLHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in PathHunter cells assessed as beta-arrestin recruitment incubated for 90 to 180 mins by microplate reader analysis
Measurement: EC50 < 0.509 nM (pChEMBL 9.293000221252441)
Descriptors: MW 351.49, ALogP 3.73, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cncc(Cl)c1
InChIKey: VNMVQMXHPAAQNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 504, ALogP 7.23, HBA 7, HBD 2, PSA 99.41, QED 0.25
Compound (SMILES): Cc1sc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1Br
InChIKey: XWEOVDIJLIHPBL-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.3, ALogP 3.44, HBA 4, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CSc1ccccc1C(=O)NCCCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: GCVSDCAGNSNBHV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.76, ALogP 5.22, HBA 5, HBD 2, PSA 81.75, QED 0.2
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccncc3F)c2)C2CC2)sc1-c1cc(C(=O)N2CCCC2)c[nH]1
InChIKey: MELJHSHXKZIIPS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 506.57, ALogP 3.49, HBA 8, HBD 2, PSA 126.03, QED 0.4
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)no3)cnc2c1
InChIKey: PSSFRTKAHNHWNV-STQMWFEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 360.39, ALogP 2.28, HBA 8, HBD 2, PSA 89.51, QED 0.72
Compound (SMILES): Cc1nnc(-c2cc(-c3ccnn3C)nc3c2c(C(F)F)nn3-c2ccccc2)o1
InChIKey: ZZDSBXIXLIGRNL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.38, ALogP 4.12, HBA 8, HBD 0, PSA 87.45, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4ccco4)n3)cc2)CC1
InChIKey: ONAXKEJJEQAAGU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.55, ALogP 2.75, HBA 9, HBD 0, PSA 110.77, QED 0.4
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: MOHRELKCJZDVGP-SANMLTNESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 559.6, ALogP 4.41, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): COc1ccc2c(Oc3ccc(C(C)(C)C(=O)NO)cc3F)ccnc2n1
InChIKey: YUHJUHREJMYJNG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 371.37, ALogP 3.35, HBA 6, HBD 2, PSA 93.57, QED 0.53
Compound (SMILES): Cc1cccc2oc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)nc12
InChIKey: DCDUPLXXFLDROW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.43, ALogP 2.11, HBA 9, HBD 2, PSA 127.99, QED 0.52
Compound (SMILES): CCOC(=O)Cn1c2ccc(OC)cc2c(=O)c2ccc(C)c(C)c21
InChIKey: ZNMVBGFGJJQYGF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.39, ALogP 3.34, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): CC1(Oc2ncnc3c2nc(-c2ccc(OCCCN4CCNC(=O)C4)cc2Cl)n3Cc2ccccc2)CC1
InChIKey: JAIQZDQFNYOQSZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta using dTTP as substrate incubated for 1 hr PPiLight inorganic pyrophosphate assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.06, ALogP 4.33, HBA 8, HBD 1, PSA 94.4, QED 0.3
Compound (SMILES): C#CCCCOc1ccc(-c2cc(-c3ccc(OCCN4CCCC4)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: XKIMTVUTOFKWLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 503.65, ALogP 6.74, HBA 5, HBD 0, PSA 47.48, QED 0.17
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(OC)c2)n1
InChIKey: YMSLOSFONLNBTR-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 339.4, ALogP 2.45, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)NC(=S)C2)c1ccccc1
InChIKey: ICJWHFXJOOKHHX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.34, ALogP 3.23, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: AYJDTKGVQYROLE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 341.45, ALogP 4.08, HBA 4, HBD 1, PSA 51.58, QED 0.82
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCO)nc2N1C(C)C
InChIKey: DZIWVWSUTJVHRK-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.62, ALogP 2.31, HBA 9, HBD 2, PSA 97.3, QED 0.59
Compound (SMILES): COc1cn(C(C)c2cccc(-c3ccc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: VKCDUFYKEYQXLC-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 499.96, ALogP 4.41, HBA 9, HBD 1, PSA 113.74, QED 0.37
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2Cc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ZVINEEYOKXUPNV-OWWUNANSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 9904 nM (pChEMBL 5)
Descriptors: MW 497.52, ALogP 3.49, HBA 6, HBD 2, PSA 103.39, QED 0.63
Compound (SMILES): CC(C)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: KWOQGIRGWSNHLS-KMWGMXNCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: PHRCAFBRJJCBEY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.55, ALogP 5.56, HBA 5, HBD 0, PSA 65.07, QED 0.55
Compound (SMILES): COc1cc2c(=O)c3ccccc3n(CC(=O)O)c2c(C)c1C
InChIKey: HJBTZTRKFXNPOR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 311.34, ALogP 2.86, HBA 4, HBD 1, PSA 68.53, QED 0.76
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCN(CCO)CC5)co4)cc3OC)nc2N1C1CCCC1
InChIKey: JYVZIZGOVRRFAY-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 590.73, ALogP 3.5, HBA 11, HBD 2, PSA 123.33, QED 0.36
Compound (SMILES): CNCC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIKey: QBMWDWCHPRRHDB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of GST-tagged CARM1 (unknown origin) extracted form Escherichia coli BL21 (DE3) by MTase-Glo reagent based luminometer analysis
Measurement: IC50 = 42240 nM (pChEMBL 4.369999885559082)
Descriptors: MW 346.81, ALogP 2.65, HBA 4, HBD 2, PSA 61.8, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)COC(F)(F)F)c1cccc2ccccc12
InChIKey: VAZGNIKMPBQGAJ-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 487.48, ALogP 3.95, HBA 4, HBD 3, PSA 96.53, QED 0.42
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2c(c1)NC(=S)C2
InChIKey: PSZFDZLNLVBYDO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 296.39, ALogP 3.55, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C
InChIKey: GSDIFSQVFYIBAK-LJQANCHMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 584.63, ALogP 4.96, HBA 8, HBD 1, PSA 115.35, QED 0.33
Compound (SMILES): CNCCC(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: GPKPELMSRUJEKR-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 356.81, ALogP 3.61, HBA 5, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): Cc1ccc(O)cc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: CLRGBEFAAOUEKY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.41, ALogP 5.17, HBA 3, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: BEQYJPJICCCQOT-IAPPQJPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 651.79, ALogP 3.86, HBA 10, HBD 1, PSA 126.45, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)OC1CCC1)c1cccc2ccccc12
InChIKey: VDMXRIMVUAISDZ-LNEUUDGLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 513.59, ALogP 4.06, HBA 5, HBD 3, PSA 113.6, QED 0.23
Compound (SMILES): CCc1ccc2c(c1)C(=O)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: HZJGRTBRIPKOCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 473.59, ALogP 3.72, HBA 6, HBD 1, PSA 93.14, QED 0.66
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2scnc12
InChIKey: QSBRTIBOCCPPHO-FIBGUPNXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 513.63, ALogP 4.54, HBA 9, HBD 2, PSA 130.05, QED 0.37
Compound (SMILES): Cc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIKey: DKSAUTCUJKILFS-LSDHHAIUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of anti-CD3/anti-CD28-induced SLP76 phosporylation at Ser376 residue incubated for 30 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.39, ALogP 3.29, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCC(=O)Nc1ccccc1N
InChIKey: RLDREZAZBQKKHP-UHFFFAOYSA-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.64, ALogP 6.21, HBA 5, HBD 3, PSA 89.27, QED 0.17
Compound (SMILES): CC(=O)N1CCC[C@@H](Nc2nnc(-c3ccc4c(c3O)CCC4)n(C)c2=O)C1
InChIKey: VCKOHGDTVQFVEU-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis measured after 24 hrs by resazurin staining based analysis
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.45, ALogP 1.46, HBA 7, HBD 2, PSA 100.35, QED 0.83
Compound (SMILES): Nc1c(-c2cccc(O)c2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: ZKBHGHWWUQGAFG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of GST-tagged PKMYT1 (unknown origin) preincubated with compound for 15 mins followed by ATP addition and measured after 60 mins ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 286.72, ALogP 3.14, HBA 3, HBD 3, PSA 79.11, QED 0.64
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4cccc(Br)c4)c3)cc12
InChIKey: NNBSGJYXVPQIJC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 449.31, ALogP 5.03, HBA 3, HBD 4, PSA 100.01, QED 0.34