lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(-c2ccccc2)cc1
InChIKey: DRILYKUMENWWJU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 4593 nM (pChEMBL 5.340000152587891)
Descriptors: MW 423.56, ALogP 5.21, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)CC(F)(F)F)C4)n2n1)C1CC1
InChIKey: MWPWAFLAKBGKNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.45, ALogP 3.52, HBA 5, HBD 1, PSA 79.6, QED 0.8
Compound (SMILES): CC1(C)CN(C(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)Nc2ccc(F)cc2)c2ccccc21
InChIKey: HYUWZRSPJCQRMB-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.52, ALogP 4.75, HBA 3, HBD 2, PSA 85.23, QED 0.58
Compound (SMILES): CCN(CC)CC(=O)Nc1n[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)ccc12
InChIKey: FYGLIPNJRSHMFG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 571.11, ALogP 4.96, HBA 9, HBD 4, PSA 145, QED 0.2
Compound (SMILES): O=C(CCCCCCn1nc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21)NO
InChIKey: FJKNOBWYTIDZFS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 438.57, ALogP 4.05, HBA 5, HBD 3, PSA 96.25, QED 0.31
Compound (SMILES): N#Cc1cc2c(-c3ccccc3)n[nH]c2c(Nc2ccccc2)n1
InChIKey: JZZUNCXKCLNTHB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: AWOLOFVQOQGYKL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 651.6, ALogP 6.42, HBA 9, HBD 2, PSA 100.96, QED 0.19
Compound (SMILES): Cc1ncsc1CCOc1cnc(-c2ccn[nH]2)nc1
InChIKey: SZXAGSIBFCEYCO-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 287.35, ALogP 2.25, HBA 6, HBD 1, PSA 76.58, QED 0.78
Compound (SMILES): CCN1CCN(c2ccc(-c3cc(F)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5CCC6)nc4c3)cc2)CC1
InChIKey: DBJAEJWIJXPDTI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 570.7, ALogP 4.81, HBA 9, HBD 1, PSA 84.11, QED 0.3
Compound (SMILES): N#Cc1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: DSUIXIWGKYSFSL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 259.29, ALogP 1.23, HBA 4, HBD 2, PSA 89.51, QED 0.64
Compound (SMILES): CC1(C)c2cc(OCCN3C4CCC3COC4)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: UHJMMAFUNGKSLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.7, ALogP 6.13, HBA 7, HBD 0, PSA 74.03, QED 0.24
Compound (SMILES): O=C1CSc2cc(O)ccc2N1
InChIKey: GJRKJMSYGXBCNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 181.22, ALogP 1.44, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(Br)cc4)nn3)cc2)C1
InChIKey: DLWXDSIENBRWML-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.3, ALogP 3.3, HBA 6, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1cnn(C)n1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: OPOXGHTXGWTPAQ-UUOWRZLLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.54, ALogP 4.2, HBA 5, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: FUEGDUVTXZWBMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 465.4, ALogP 5.92, HBA 5, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: WUZJMSWYANTMGC-XVOCEWIJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 609.11, ALogP 2.64, HBA 11, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): O=C(COc1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCCCC1
InChIKey: GZVDBXVXLPDXCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.41, ALogP 4.83, HBA 5, HBD 0, PSA 64.55, QED 0.58
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccn2)n1
InChIKey: RLCAVPVYQPOMAG-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.34, ALogP 1.47, HBA 6, HBD 2, PSA 105.56, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PBCBDPHINJXWHU-JEECLSMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 883.06, ALogP 5.4, HBA 6, HBD 4, PSA 157.02, QED 0.12
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time dependent inhibition of human liver microsome CYP2C19 preincubated for 0.5 hrs in presence or absence of NADPH followed by substrate addition by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.4, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCc1ccc2c(c1)c1c(n2C)[C@@H]2C[C@H]3C[C@H](CC)[C@@H]2N(CC1)C3
InChIKey: TULSMSLMIAUKMH-ZEVBXJOLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.5, ALogP 4.5, HBA 2, HBD 0, PSA 8.17, QED 0.79
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
InChIKey: JJDJPUKBXFAGOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 708.65, ALogP 5.7, HBA 11, HBD 2, PSA 111.64, QED 0.2
Compound (SMILES): O=S1(=O)CC=Cc2cccc(-c3ccccc3)c2O1
InChIKey: VHFNOCMKWMYZJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.32, ALogP 3.09, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2ccc(C3CCNCC3)c(C)c12
InChIKey: IPIPJCBHPFVOGC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 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 22 hrs by SEAP reporter assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 333.48, ALogP 4.88, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3ccncc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(NC(=O)c2ccncc2)c1
InChIKey: KELBLERTZGHUSW-NBUBIBOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): O=C(CNC1CC1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC2(CCCN2)CC1
InChIKey: UXIKZPTYVJRLOH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 474.53, ALogP 3.27, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)C(C)(C)C)CC3)c2)c(OC)c1
InChIKey: PQZAIIPXTKASNQ-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 635.79, ALogP 3.26, HBA 7, HBD 3, PSA 155.12, QED 0.23
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](O)CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MCPVEPXHYRIJGU-QXUYBEEESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 22060 nM (pChEMBL 4.659999847412109)
Descriptors: MW 544.65, ALogP -0.03, HBA 7, HBD 5, PSA 165.14, QED 0.26
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: BXKFHYMDHAHJSX-UOHLUGTHSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1040.22
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2F)c1
InChIKey: JOVQNXRQXIPSSH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.53, ALogP 3.65, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CCc2ccccc2)NC1=O
InChIKey: FYUWDBLTIXSKFM-KCHLEUMXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.63, ALogP 3.36, HBA 5, HBD 4, PSA 125.63, QED 0.34
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(O)c4)s3)cccc2s1
InChIKey: YRYWPGDDFDRBPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 369.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 408.5, ALogP 4.36, HBA 5, HBD 3, PSA 92.42, QED 0.46
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(F)(C(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: WQUGCKCCOOBUNT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.63, ALogP 4.31, HBA 6, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): N#C[C@H]1C[C@H]1c1c(Cl)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: GPMGDUIAVSFGGH-PSASIEDQSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from GluA2-AMPA receptor (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.2, ALogP 3.89, HBA 6, HBD 0, PSA 75.98, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LOYLCDWZMBZEQT-PFQPMKHESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 236.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 499.65, ALogP 5.19, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: ZZTQCBJBOCONEN-KKMKTNMSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 531.38, ALogP 3.6, HBA 6, HBD 2, PSA 139, QED 0.29
Compound (SMILES): Cc1oc(CN(C)C(=O)CCc2nc(C3CC3)no2)cc1C(=O)O
InChIKey: QFOSACYCLBYVKP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 333.34, ALogP 2.14, HBA 6, HBD 1, PSA 109.67, QED 0.83
Compound (SMILES): CCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NTBZIOLBGKVPSB-IYIYPNBDSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 3373
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIKey: UQKNCQXHKZNFDX-HTAPYJJXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular histone H3 acetylation at lysine 27 residue incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 448.52, ALogP 2.98, HBA 5, HBD 3, PSA 107.55, QED 0.56
Compound (SMILES): CCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: AKIVVMYBVNRBGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 595.21, ALogP 9.37, HBA 5, HBD 1, PSA 64.94, QED 0.16
Compound (SMILES): CCc1ncc(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FRDVGUXFUNBLSZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 515.59, ALogP 6.53, HBA 6, HBD 2, PSA 93.28, QED 0.27
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(OCCNC(=O)CCc3ccc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cnnc45)c(N)n3)cc2)C(C)(C)C)cc1
InChIKey: IPOBDFFCDGTMLE-GNFFXYLRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-6 tagged EED expressed in Escherichia coli strain BL2(DE3) by SPR analysis
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1055.21
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: HDEVQVQMNFISGX-BAXAEGEVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: In Vitro Kinase Assay: The inhibition of the FLT3 kinase activity was measured with homogeneous, time-resolved fluorescence (HTRF) assays. Recombinant proteins containing the FLT3 kinase domain were purchased from Invitrogen (Carlsbad, Calif., USA). Optimal enzyme, ATP, and substrate concentrations were established with the HTRF KinEASE kit (Cisbio, France) according to the manufacturer's instructions. The FLT3 enzymes were mixed with serially diluted compounds and peptide substrates in a kinase reaction buffer (50 mM HEPES (pH 7.0), 500 μM ATP, 0.1 mM sodium orthovanadate, 5 mM MgCl2, 1 mM DTT, 0.01% bovine serum albumin (BSA), and 0.02% NaN3). Ten microliters of the total volume of the kinase reaction were added to the wells of a 96-well assay plate. The kinase reactions were incubated for 30 min at 25° C. For the detection of the phospho-substrate, the Eu3b-Cryptate-conjugated mouse monoclonal antibody (PT66) and the streptavidin-XL665 (SA-XL) were added, and the reactions were then incubated for 1 hour at 25° C. The signal was measured on an Victor X5 multi-label reader (PerkinElmer, Waltham, Mass., USA). The curve was fitted by nonlinear regression, and the IC50 was calculated using GraphPad Prism 5.01 (GraphPad, La Jolla, Calif., USA).
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.32, ALogP 2.44, HBA 6, HBD 3, PSA 100.02, QED 0.32
Compound (SMILES): Cc1ccc(CC2OC(=O)c3cc(N4CC[C@@H](O)C4)ccc32)cc1F
InChIKey: IGTDKOQEALYXPR-NYRJJRHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.38, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)B(O)O)[C@@H](C)O)C1CCCC1
InChIKey: IFUXMXDTFQHFDE-QPNXVFALSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s proteasome beta5 subunit mediated chymotrypsin-like activity using LLVY-R110 as substrate measured every three mins for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 414.27
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: FXTIMSGNOBJVAE-HDICACEKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 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 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 474.61, ALogP 3.94, HBA 6, HBD 3, PSA 91.09, QED 0.36
Compound (SMILES): Clc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1Cl
InChIKey: VFCXPGVHRBRGCL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 465.39, ALogP 5.6, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2cn3cccnc3n2)nn1
InChIKey: SXUFGUQQFYCNHW-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 578.66, ALogP 4.01, HBA 9, HBD 1, PSA 127.38, QED 0.26
Compound (SMILES): Clc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: IKADGSKSFBAGRU-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
InChIKey: OTZWZUHDCONCKN-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 464.53, ALogP 1.64, HBA 10, HBD 2, PSA 153.45, QED 0.51
Compound (SMILES): CSCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O
InChIKey: RJWLAIMXRBDUMH-BRWVUGGUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 970.51 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.57, ALogP 1.5, HBA 5, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)cc1
InChIKey: BDCBAMRLYXORPZ-UHFFFAOYSA-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 incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 393.43, ALogP 5.56, HBA 4, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(NC(=O)N3CCN(C)CC3)c2)CC1
InChIKey: DFGUPRCIMMSRGE-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using Ub-Rho as substrate incubated for 5 mins by enzymatic assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 513.69, ALogP 4.71, HBA 4, HBD 2, PSA 67.92, QED 0.5
Compound (SMILES): CC(=O)N(C)c1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1
InChIKey: NOIIUQYBQWFTTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.47, ALogP 3.51, HBA 8, HBD 1, PSA 93.13, QED 0.69
Compound (SMILES): Cc1cncc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)n1
InChIKey: NPMCUWXXGDNPEI-WMZOPIPTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 398.27
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)cn4)c(Cl)c3)nc2n1C1CCCC1
InChIKey: RDIVXRGNQQOLRV-MGBGTMOVSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 694.31, ALogP 7.43, HBA 10, HBD 2, PSA 118.09, QED 0.18
Compound (SMILES): CC(=O)Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)sc1C(=O)c1c(Cl)cccc1Cl
InChIKey: ZQXIMAIEMUSYSB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.44, ALogP 5.13, HBA 7, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccccc4)nn3)cc2)C1
InChIKey: UHYKKIAHMGSVQF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 2.54, HBA 6, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: JKWMNBSFUTUGMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified human HDAC1 using Ac-Leu-Gly-(e-Ac)Lys-AMC by fluorometric HDAC assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 523.54, ALogP 5.33, HBA 5, HBD 2, PSA 102.46, QED 0.35
Compound (SMILES): Cc1c(CCSCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: ZRIKQSURGJCEDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production and measured after 24 hrs by enzyme immuno-assay (EIA)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.56, ALogP 4.4, HBA 5, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)COc2cccc(Cl)c2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: JQSVRPFRDQTZIQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.3, ALogP 2.88, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOc2cc(-c3cn4c(n3)CCC4)ccc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: RWXFCQJLEDTBMY-JSKJCRAUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1077.14
Compound (SMILES): O=C1OC(Cc2ccc(OC(F)(F)F)cc2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: PAIBLZKAIOPSHM-IKJXHCRLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 393.36, ALogP 3.61, HBA 5, HBD 1, PSA 59, QED 0.8
Compound (SMILES): Cc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: CIHFEDCEWSFTAE-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 313.45, ALogP 3.9, HBA 4, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): Cc1cccc(C2NC(=O)c3c(Br)cccc3N2)c1
InChIKey: PXWIXTCIXZCREB-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 317.19, ALogP 3.61, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCCC4)c(O)c3)ccc21
InChIKey: YDNLMFWVFUODEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Human AChE by Ellman's method
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 395.5, ALogP 4.97, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-n3cc(-c4ccc(Cl)cc4)nn3)cc2)C1
InChIKey: YBJALHDMRBMVBO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.82, ALogP 3.1, HBA 5, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2)c1
InChIKey: NWCQTCRZIKMCPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 598.63, ALogP 6.98, HBA 6, HBD 1, PSA 75.52, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1cnc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc1CC2
InChIKey: CDJOMZYNYHOFGM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 161.13 nM (pChEMBL 6.789999961853027)
Descriptors: MW 523.37, ALogP 7.09, HBA 6, HBD 1, PSA 94.68, QED 0.29
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: XKKGIGFZDVPVNO-NGGDXUQASA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 V555L mutant using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.5, ALogP 2.76, HBA 9, HBD 1, PSA 108.46, QED 0.48
Compound (SMILES): Clc1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: JZPFJROBBBOMNQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 13390 nM (pChEMBL 4.869999885559082)
Descriptors: MW 278.74, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCN(CCO)CC3)cc12
InChIKey: DKOXVBNJFVJAKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 369.44, ALogP 3.55, HBA 4, HBD 2, PSA 61.38, QED 0.72
Compound (SMILES): O=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1)C12CC(F)(C1)C2
InChIKey: KBCDUZMEWHIYNA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 543.64, ALogP 6.39, HBA 7, HBD 0, PSA 98.15, QED 0.32
Compound (SMILES): COc1cc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc(OC)c1OC
InChIKey: CIIGLUKLZVOCMA-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.5, ALogP 2.69, HBA 11, HBD 3, PSA 152.55, QED 0.34
Compound (SMILES): O=c1cc(C[n+]2cn(Cc3ccc4ccccc4c3)c3ccccc32)c2ccc(O)c(O)c2o1.[Cl-]
InChIKey: GVVITEKVAIIQFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 by stopped flow CO2 hydrase assay
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.49, ALogP 4.7, HBA 5, HBD 2, PSA 79.48, QED 0.23
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: MBRZPEATCWEQJO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 (1 to 1215 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 840.88, ALogP 0.86, HBA 14, HBD 6, PSA 266.33, QED 0.03
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: VJGGPZAVXBQNMJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 405.45, ALogP 4.27, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): Cc1cc(Nc2c(C#N)cnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1
InChIKey: HQXNBLABUXMVOL-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 20.72 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.57, ALogP 4.44, HBA 10, HBD 2, PSA 133.36, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: PFAWUGNNKWJJOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to recombinant human N-terminal MBP tagged/C-terminal His-tagged human PLK3-PBD (335 to 646 residue) expressed in Escherichia coli expression system using GPLATS[pT]PKNG as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 367.49, ALogP 5.85, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OUFAADNZNCCMJZ-BFHRVAIGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells by Topcount beta counter analysis
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 3021.67
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](n2nncc2C(C)(C)O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: DQQXDIWTBGIHBK-ZZMDVGKSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 740.84, ALogP 6.04, HBA 11, HBD 3, PSA 174.21, QED 0.19
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
InChIKey: ZYTJDBYJYAWQKF-MPGHIAIKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.52, ALogP 1.86, HBA 5, HBD 4, PSA 136.11, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: RRZMQQCYMZLEDK-FNJHLGSQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 4196.81
Compound (SMILES): CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12
InChIKey: CVVKHRFCCMGUTB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.5, ALogP 4.54, HBA 6, HBD 3, PSA 117.98, QED 0.33
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2ccccc12
InChIKey: UCPFUBIWOUIAIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.45, ALogP 4.96, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)Cn1cncn1)c1ccc2c(c1)OCCO2
InChIKey: JUYPFUNGEZREPN-QGZVFWFLSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of CYP51 in Candida albicans ATCC SC5314 incubated for 30 mins using eburicol as substrate in presence of NADPH by HPLC analysis
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 364.41, ALogP 2.09, HBA 6, HBD 1, PSA 78.27, QED 0.72
Compound (SMILES): C=CCN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: UWWMPRKPMINKAY-MNDPQUGUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 341.39, ALogP 1.99, HBA 4, HBD 1, PSA 92.83, QED 0.86
Compound (SMILES): N#Cc1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: HGKCHTOQENPZFF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 421.51, ALogP 4.17, HBA 5, HBD 2, PSA 98.97, QED 0.39
Compound (SMILES): O=C(C[C@H](CCN1CCOCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: WTAAQDMPXACZQG-NRFANRHFSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 561.65, ALogP 4.56, HBA 6, HBD 2, PSA 88.49, QED 0.44
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZQZULRTVXPNQNP-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)cc2C)ccn1
InChIKey: WKLBGGMXGXAZKZ-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc2Cl)c2ccccc21
InChIKey: IXOZQNKWHMMWAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 642.66, ALogP 5.87, HBA 9, HBD 1, PSA 86.6, QED 0.27