lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccc(F)cc2OCC(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: BYIWZHCUVXONNO-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.69, ALogP 5.78, HBA 6, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)NC2CCCCNC2=O)cc1
InChIKey: VHWYHULPDRZPBP-ANYOKISRSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 437.48, ALogP 2.22, HBA 4, HBD 4, PSA 123.12, QED 0.55
Compound (SMILES): CCCCCCNC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)N(CC2CC2)c2nc(C(=O)NS(=O)(=O)C3CC3)c(C3CC3)s2)cc1
InChIKey: QFOSCCFKIGQSEZ-JOCHJYFZSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of human ChemR23 expressed in CAL-1 cells assessed as reduction in chemerin-induced calcium signaling
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 683.34, ALogP 7.85, HBA 7, HBD 2, PSA 108.47, QED 0.15
Compound (SMILES): CCc1cccc(NC(=O)c2ccc3c(=O)n4nc(Nc5cc(C)ccc5C)sc4nc3c2)c1
InChIKey: AOZHVMLGXNKLRR-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Binding affinity to Plasmodium falciparum SUB1 using KLVSADNIDIS peptide as substrate by FRET assay
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 469.57, ALogP 5.48, HBA 7, HBD 2, PSA 88.39, QED 0.36
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(OC3CCN(C4CC4)CC3)cn2)ns1
InChIKey: XXZUVEGAODGIGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.53, ALogP 4.05, HBA 8, HBD 1, PSA 76.06, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)cc1
InChIKey: QJCYFRROASYTNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 659.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 471.46, ALogP 4.82, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)B(O)O
InChIKey: WXVUZQMQYSSKNB-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 341.15
Compound (SMILES): COc1cc(Nc2nc(CN)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: MUOWIESEBCJGBI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 405.46, ALogP 3.85, HBA 7, HBD 3, PSA 107.31, QED 0.43
Compound (SMILES): CCCn1cc(/C=N/N=C2\C(=O)Nc3ccc(C)cc32)c2ccccc21
InChIKey: KSNJAABLKBXTJG-WSDLNYQXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 344.42, ALogP 4.14, HBA 4, HBD 1, PSA 58.75, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: AGFIVFAHJARVCU-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 3235.66
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NC1CNC1
InChIKey: GOTFICPMXGAEPW-YLZPNBJSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.42, ALogP 1.28, HBA 6, HBD 4, PSA 103.85, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCCOCCn3cc(CC4C(=O)N(C)c5ccc(-c6c(C)noc6C)cc5N4c4ccccc4)nn3)nn1)C(=O)N2C
InChIKey: KMBBYNNDBSJXSO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using histone-H4 as substrate incubated for 15 mins and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 987.13, ALogP 8.05, HBA 16, HBD 0, PSA 188.27, QED 0.07
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIKey: JHDUODWCMKEUJW-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 604.75, ALogP 4.68, HBA 7, HBD 1, PSA 109.64, QED 0.37
Compound (SMILES): CCC(=O)N(C1CCN(CCc2ccccc2)CC1)C(C)c1ccccc1
InChIKey: GNCWJXXWGCIBCY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 364.53, ALogP 4.69, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5ccc(N6CCOCC6)cc5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: MQYOWYIEYBIMAM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 106.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 509.61, ALogP 5.26, HBA 6, HBD 2, PSA 88.29, QED 0.3
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: UBXMXLKDIBLSPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.32, ALogP 3.46, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)C1
InChIKey: GEYZITDLWCRGOV-CHWSQXEVSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.34, ALogP 4.6, HBA 5, HBD 2, PSA 83.14, QED 0.54
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(Br)(Br)[C@H]2S1(=O)=O
InChIKey: KLUAZXFCICCKIR-GXFFZTMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 526.16, ALogP 1.87, HBA 7, HBD 0, PSA 123.89, QED 0.19
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCC(=O)NO)c2)o1
InChIKey: VGPWNNYVQUWXJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 436.47, ALogP 3.08, HBA 9, HBD 3, PSA 141.32, QED 0.21
Compound (SMILES): COc1cc(Oc2cc(N)nc(Nc3ccc(C#N)cc3)n2)ccc1-c1ccc(C#N)cc1
InChIKey: UTOQIRLVVZPWHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.46, ALogP 5.01, HBA 8, HBD 2, PSA 129.87, QED 0.43
Compound (SMILES): CSCCC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccncc1
InChIKey: OCZKGSPGDOPDAI-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of C-terminal His6-tagged Trypanosoma cruzi CYP51 expressed in Escherichia coli HMS174(DE3) assessed as dissociation constant by spectrophotometry
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.5, ALogP 3.08, HBA 4, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: ZYFJIAPGOHYCRC-FQPFMHBPSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 677, ALogP 4.7, HBA 7, HBD 4, PSA 139.34, QED 0.17
Compound (SMILES): N[C@H]1C[C@@H]1c1cc(F)c(Br)c(F)c1
InChIKey: VEESSMHTAMEHGS-XRGYYRRGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UTSVDUQIDLMZLA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cell using fluorogenic HDAC class 2a substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 449.95, ALogP 4.57, HBA 7, HBD 3, PSA 110.75, QED 0.21
Compound (SMILES): CC[C@H]1CN(Cc2ccc(N(C)C(=O)[C@H]3CC[C@H](Oc4ccnc(C#N)c4)CC3)cc2C)CCN1
InChIKey: HIBINNMRINZALX-KJOQGJGQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.64, ALogP 4.05, HBA 6, HBD 1, PSA 81.49, QED 0.65
Compound (SMILES): Nc1nnc(-c2ccc3ncn(Cc4ccc(Cl)c(F)c4)c3c2)s1
InChIKey: GXMMNGQGTXXBMM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.82, ALogP 3.98, HBA 6, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): C[C@]1(O)CC[C@H](NC(=O)c2nc(-c3ccc(CN4CCC(N5CCOCC5)CC4)cc3Cl)cnc2N)CC1
InChIKey: MIAFBSYIBSNIRN-ANXHRGMGSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.11, ALogP 3.1, HBA 8, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LOMBFONOWDRHJW-BVGQSLNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at guinea pig ileum MOP
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.46, ALogP -0.02, HBA 5, HBD 5, PSA 147.54, QED 0.4
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: ZHIZWWLUDBQEIU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 431.54, ALogP 2.49, HBA 6, HBD 1, PSA 70.47, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCN(c3ncccc3C#N)CC2)CC1
InChIKey: HKODNYJFALMYIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.53, ALogP 1.91, HBA 7, HBD 0, PSA 58.87, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccccc1)C(=O)O
InChIKey: IFVORPLRHYROAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 311.4, ALogP 2.9, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c1C
InChIKey: SOYPWOOZYQRFDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 338.41, ALogP 3.21, HBA 4, HBD 2, PSA 74.01, QED 0.72
Compound (SMILES): Clc1ccc2c(c1)NC1C=CC=CC1S2
InChIKey: BLLYLULIVKWRKE-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 using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 235.74, ALogP 3.72, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CCCCC5)C4)ncnc3s2)cnc1OC
InChIKey: XQBXGQQMODBCII-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 467.6, ALogP 4.36, HBA 8, HBD 1, PSA 89.47, QED 0.58
Compound (SMILES): COc1ccc2c(c1-c1cc(F)c(O)c(NCC(C)C)c1)CCN(C(C)c1ccc(C(C)C)cc1)[C@@H]2C.Cl.Cl
InChIKey: DYJPKCQEUFZMQC-POQFIVKRSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Positive allosteric modulator activity at human GIPR expressed in HEK293 cells assessed as potentiation of intracellular cAMP accumulation incubated for 30 mins in presence of GIPR agonist GIP(I-42) by HTRF assay
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.69, ALogP 8.08, HBA 4, HBD 2, PSA 44.73, QED 0.3
Compound (SMILES): Cc1nonc1NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: LYONUXCJVCIMDE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 302.12, ALogP 2.7, HBA 5, HBD 1, PSA 77.25, QED 0.94
Compound (SMILES): O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)nc2)CC1
InChIKey: IAOVNJHSFSFVEG-KGVSQERTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 172.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 617.51, ALogP 5.71, HBA 7, HBD 0, PSA 101.66, QED 0.2
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(OC)c1
InChIKey: MMJYJICCZUPCRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 448.35 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.6
Compound (SMILES): Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIKey: QHQYJOFNJZOTQM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 404.48, ALogP 2.39, HBA 9, HBD 1, PSA 93.76, QED 0.56
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(Cl)c2C1=O
InChIKey: AXENGEDOMHZTNY-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 450.93, ALogP 3.28, HBA 6, HBD 2, PSA 105.62, QED 0.62
Compound (SMILES): Cc1ncc(-c2ccc3nc(-c4cccc5[nH]ccc45)nc(N4CCOC[C@H]4C)c3c2)s1
InChIKey: LZVAIXMNZGKHLZ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 441.56, ALogP 5.44, HBA 6, HBD 1, PSA 66.93, QED 0.4
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: BOYCHYHLISHJKG-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 605.51, ALogP 7.44, HBA 4, HBD 3, PSA 87.66, QED 0.26
Compound (SMILES): N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccc5ccccc5c4)ccc(=O)n2C3)c1
InChIKey: DRTMJXOVPWKHSS-BKMJKUGQSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5-carboxyfluoresceinGPMQSpTPLNG-OH peptide binding to human PLK1 (326 to 603 residues) PBD expressed in Rosetta BL21 (DE3) cells preincubated for 1 hrs with compound followed by peptide addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 431.54, ALogP 5.16, HBA 4, HBD 0, PSA 49.03, QED 0.45
Compound (SMILES): FC(F)(F)c1cc(NC[C@H]2CCCCN2)c2cn[nH]c2c1
InChIKey: GRCKDKAZGRUCFA-SNVBAGLBSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 298.31, ALogP 3.14, HBA 3, HBD 3, PSA 52.74, QED 0.82
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1Cl
InChIKey: DSIDJCGDDHITGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.95, ALogP 3.97, HBA 7, HBD 3, PSA 91.41, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YHFOLWJGPOSZDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccccn2)CC1
InChIKey: XBLQWGDDRIRBTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 350.47, ALogP 2.57, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): CC(C)N(C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: RKRUMZCAPLOLQM-JOMNVXSOSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 559.76, ALogP 4.43, HBA 8, HBD 4, PSA 128.59, QED 0.25
Compound (SMILES): CCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: AHDZHODCNPLGQA-KRZVFRPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 571.84, ALogP 7.25, HBA 4, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CCNC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIKey: NLMBEXJVJAWLIX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 423.42, ALogP 3.09, HBA 5, HBD 3, PSA 96.01, QED 0.57
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)C1(CCC1)C(=O)N2C
InChIKey: QKLBMFTVXPRXDX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 21.45 nM (pChEMBL 7.670000076293945)
Descriptors: MW 335.37, ALogP 1.97, HBA 7, HBD 1, PSA 88.31, QED 0.77
Compound (SMILES): O=C(CNc1cc(F)cc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: QHMPBBSODIOVBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.86, ALogP 2.95, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCCc1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1.[Na+]
InChIKey: XFVOEWZRCDTWNR-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 378.47, ALogP 4.02, HBA 4, HBD 1, PSA 62.13, QED 0.79
Compound (SMILES): C[N+]1(C)CCN(c2ccc(-c3ccc4[nH]c5nccc(C#Cc6ccccc6C(F)(F)F)c5c4c3)cc2)CC1
InChIKey: AJXUVZJOLJGULH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 525.6, ALogP 6.7, HBA 2, HBD 1, PSA 31.92, QED 0.21
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: HVMVZISHQKEBLK-QNEUBCLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG cardiac ion channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.52, ALogP 1.29, HBA 10, HBD 3, PSA 144.79, QED 0.44
Compound (SMILES): COc1cc(-c2c(-c3c(C)cc(CN)cc3C)ncn2C)ccc1C#N
InChIKey: CEAUKUVCYPZUEQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.43, ALogP 3.71, HBA 5, HBD 1, PSA 76.86, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1Nc1ccccc1
InChIKey: YQAYQUUQIUXJPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate incubated for 2 hrs by kinase-glo luminescence assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 440.1, ALogP 4.6, HBA 5, HBD 1, PSA 89.31, QED 0.42
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: MPZKUYOHNUHRGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 389.5, ALogP 3.7, HBA 7, HBD 1, PSA 68.68, QED 0.74
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(F)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: AAYUZSVKGJTWLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.52, ALogP 4.98, HBA 5, HBD 1, PSA 58.36, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: MLNLCOXMRYDCPP-MUGJNUQGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 747.22, ALogP 0.48, HBA 9, HBD 7, PSA 256.95, QED 0.1
Compound (SMILES): O=c1[nH]c(NCc2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: BVKWYXYHZIWKHL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of [3H]NAD+ from GST-tagged PARP14 (unknown origin) incubated for 210 mins by radiometric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 312.4, ALogP 2.87, HBA 5, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CN(C/C=C/c1ccc(C#N)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: STZLKTAYEBSAKF-HTMUWZQFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.46, ALogP 0.54, HBA 10, HBD 3, PSA 146.34, QED 0.52
Compound (SMILES): CC(C)=CCc1cc(/C=C2\OC(=O)C(c3cc(CCC(C)(C)O)c(O)cc3O)=C2O)ccc1O
InChIKey: WEVDINUTSONMTP-FMCGGJTJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro incubated for 5 mins by FRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466.53, ALogP 4.88, HBA 7, HBD 5, PSA 127.45, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3cc(C(F)(F)F)ccc23)n[nH]1
InChIKey: FAJXKFFOWDVTPP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.37, ALogP 5.31, HBA 5, HBD 3, PSA 78.52, QED 0.37
Compound (SMILES): Cl.NC/C(=C\F)[C@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-CGQRBHBASA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of recombinant human SSAO
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CC1(C)C(N[C@@H]2C[C@H]2c2ccccc2)CCC1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: MVZUYWSXCXDSBU-GENPEDOBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by luminescence based assay
Measurement: IC50 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 360.55, ALogP 4.84, HBA 2, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): CC(O)(C[S+]([O-])c1ccc(Cl)c(Cl)c1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: RDCHUMQEYZWODS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.73, ALogP 6.16, HBA 2, HBD 2, PSA 59.08, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: HEQOMIVWTXTFCQ-QSNYBYPBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-2-p-2-(carboxyethyl)phenyl-ethylamino-5'-N-ethylcarboxamidoadenosine from human A2A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 581.05, ALogP 2.3, HBA 11, HBD 5, PSA 154.65, QED 0.22
Compound (SMILES): Cn1ccnc1SCC1(F)CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: QSUNNHAGSZHBJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 3924 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.52, ALogP 2.64, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-FGZHOGPDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 482.58, ALogP 2.89, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): C[C@@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2ccc(F)cc2O1)[C@H](C)CO4
InChIKey: RZRSOLZCLWVUTL-VXGBXAGGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 397.41, ALogP 2.17, HBA 7, HBD 1, PSA 80.99, QED 0.63
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2cccc(OC(F)F)c2)n1
InChIKey: IWMWYYAFNVPADO-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 425.32, ALogP 3.43, HBA 6, HBD 2, PSA 103.02, QED 0.28
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(NC3CCOCC3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: UQAJBRWEKKALSW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 636.12, ALogP 7.07, HBA 8, HBD 4, PSA 108.4, QED 0.16
Compound (SMILES): CC#CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c23)CC1
InChIKey: RGXHUWCGYPWIER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 549.65, ALogP 5.63, HBA 4, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1
InChIKey: RIJUCCOLHSAZPO-GOTSBHOMSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at R848 stimulated TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.58, ALogP 3.67, HBA 8, HBD 0, PSA 72.2, QED 0.39
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIKey: SULSIRXENHFWFG-BMEKPBSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 572.59, ALogP 4.05, HBA 8, HBD 3, PSA 135.08, QED 0.41
Compound (SMILES): O=C(c1cc(O)ccc1F)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: PEAWZYAZKIHQNY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.45, ALogP 5.83, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CCCC(=O)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]3OC(=O)CCC)[C@H]12
InChIKey: KCVWMVSEMUOROB-FWEHOHBESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 55670 nM (pChEMBL 4.25)
Descriptors: MW 724.8, ALogP 4.44, HBA 14, HBD 1, PSA 196.49, QED 0.11
Compound (SMILES): Cc1ccncc1-c1cc(N)c2nnc(NC(=O)C3CC3)cc2c1
InChIKey: UKGQEXUWUBQQTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 319.37, ALogP 2.93, HBA 5, HBD 2, PSA 93.79, QED 0.72
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(F)cc4)cc23)cc(OC)c1
InChIKey: MNOAIZGZMMBMDR-ONEGZZNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.44, ALogP 6.53, HBA 5, HBD 0, PSA 61.81, QED 0.29
Compound (SMILES): CC1C(c2ccc(NC(=O)OC(C)(C)C)cc2)=NN(C(=O)c2ccc(Br)cc2)C1c1ccccc1
InChIKey: CHMLWFYJUQYHRB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 534.45, ALogP 7.03, HBA 4, HBD 1, PSA 71, QED 0.39
Compound (SMILES): CCSc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: KXCIPVAPISLTNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 81.81, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCC[C@H]2CCCN2S(=O)(=O)c2ccccc2F)CC1
InChIKey: FQECOCALHCNFGT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 461.6, ALogP 3.59, HBA 5, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2nc(NCc3cccc(F)c3)c3cc[nH]c3n2)c1
InChIKey: OQHFFNWSEUNKEA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.53, ALogP 3.93, HBA 6, HBD 5, PSA 106.76, QED 0.29
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2Cl)[C@H](c2ccc(F)cc2F)C1
InChIKey: YJRFLFBDLMXREP-VQTJNVASSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 472.97, ALogP 5.32, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(C)=O)C(N)=O
InChIKey: QQYQWKYLFPZSRX-WMEOFMBSSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 desuccinylase activity (unknown origin) using succinyl-lysine as substrate
Measurement: IC50 = 93100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 644.8, ALogP -2.38, HBA 8, HBD 11, PSA 282.75, QED 0.02
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: GXLWPNZEITZEBS-BQYQJAHWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 292.32, ALogP 1.74, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): CCCCNC(CO)c1cc(Br)c(N)c(C#N)c1.Cl
InChIKey: WJWBUPBBSKHOKJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 99.47 nM (pChEMBL 7)
Descriptors: MW 312.21, ALogP 2.33, HBA 4, HBD 3, PSA 82.07, QED 0.56
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(Nc4ccccc4C#N)cc23)ccn1
InChIKey: GPYOBNMSTMNJEI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): COc1ccc2nc(SC(Cc3ccco3)C(=O)N3CCOC3=O)n(Cc3ccccc3)c2c1
InChIKey: DQRRSUMFACPNKT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 477.54, ALogP 4.37, HBA 8, HBD 0, PSA 86.8, QED 0.35
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4ccccc4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: GYNFPVIKWHESNR-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 4.44, HBA 4, HBD 2, PSA 75.18, QED 0.39
Compound (SMILES): COc1ccc(C2CC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: GUDHFUSYMUTOKE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 386.47, ALogP 3.28, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(SC)c2C1
InChIKey: RUBWOJKTTGVTKR-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 277.48, ALogP 4.39, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cn1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)n1
InChIKey: YMIOTOCLTHRZTC-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.42, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.92
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccc(F)cc1
InChIKey: VMLCVZRADGYCEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 423.53, ALogP 4.84, HBA 5, HBD 1, PSA 58.36, QED 0.45
Compound (SMILES): C=Cc1ccnc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)c1
InChIKey: OBPKCQZKCVXEGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.37, ALogP 2.84, HBA 6, HBD 1, PSA 82.51, QED 0.57
Compound (SMILES): Cc1cccc(C2CC(=O)N2C2CCN(C(=O)NCc3ccc(C(=O)NO)cc3)CC2)c1
InChIKey: GCNQZOITVJFXQI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG/His-tagged HDAC1 expressed in Sf9 insect cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 436.51, ALogP 2.76, HBA 4, HBD 3, PSA 101.98, QED 0.38
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: ZRRHHQLHKYKBAQ-DYYJWQOISA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.45, ALogP 2.17, HBA 10, HBD 1, PSA 137.96, QED 0.4
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cccc(CCO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: XACOFZQZNDCQBY-DPPGTGKWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 479.67, ALogP 3.92, HBA 5, HBD 2, PSA 65.04, QED 0.6