lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ncccc12
InChIKey: CMLHBXOFXLCXGW-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.4, ALogP 3.39, HBA 6, HBD 2, PSA 70.93, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIKey: RFQDLTYXNINJON-OYNZBZHQSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S immunoproteasome beta-1i subunit using (Ac-PAL)2R110 as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.16
Compound (SMILES): COc1ccc2c(c1-c1cc(C)c(O)c(F)c1)CCN(C(C)c1ccc(C(C)C)cc1)[C@@H]2C
InChIKey: IEOUFSBPBRXHCU-GFOWMXPYSA-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 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.59, ALogP 7.32, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIKey: QTGORSKTHIBLJT-OFUOTVDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 572.71, ALogP 3.05, HBA 5, HBD 4, PSA 133.47, QED 0.22
Compound (SMILES): Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1
InChIKey: MSGBLTMRTAWJCK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 367.86, ALogP 5.33, HBA 5, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): CCn1cc(NC(=O)O[C@H](C)c2ccccc2Cl)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: NHUQZLQACVULKM-GOSISDBHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.07, ALogP 6.58, HBA 7, HBD 1, PSA 68.62, QED 0.3
Compound (SMILES): CN1CCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: SEEPDOLNLMOXHV-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 377.81, ALogP 2.35, HBA 4, HBD 1, PSA 70.47, QED 0.83
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)C(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)C4)cc3)cc2)C(C)(C)C)cc1
InChIKey: ACMVOJXLOLDHDX-XTVHMVLRSA-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1160.33
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cc(F)ccc32)cc1
InChIKey: KCNMTQVKKFREAN-JOCHJYFZSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): C[C@H]1C[C@@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2
InChIKey: KBLPHMRCKHFBJB-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.44, ALogP 2.09, HBA 6, HBD 2, PSA 96.01, QED 0.47
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC2CCOC2)CC1=O
InChIKey: JZLQSWLVYGUIKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.57, ALogP 2.61, HBA 8, HBD 1, PSA 88.41, QED 0.58
Compound (SMILES): CC(C)(C)[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CQDIVDMHKRLIRW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.4
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCC(N3C(=O)[C@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIKey: XSEMMBSLRMCHPX-CLJLJLNGSA-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 498.58, ALogP 3.85, HBA 4, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: JARNTEKDRUWDJN-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 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 610.09, ALogP 3.16, HBA 12, HBD 4, PSA 151.85, QED 0.17
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cccc7ccccc67)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: RPEYFLORMNSXDC-ZNIDUGPUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 799.59, ALogP 1.08, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): OC[C@@H]1Cc2ccccc2[C@H](c2ccccc2)N1
InChIKey: ZQGYCUIRPHAYHO-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 239.32, ALogP 2.28, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5ccccc5F)ccc4=O)cc3c2)cn1
InChIKey: FLIHZAGMRYGPAD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 425.47, ALogP 4.24, HBA 6, HBD 0, PSA 65.6, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1
InChIKey: ZISJFXWIFNWFOR-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 518.37, ALogP 4.55, HBA 6, HBD 1, PSA 101.22, QED 0.4
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC)cc1O
InChIKey: YURJBXYTSFIOOT-LSDHHAIUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Positive allosteric modulation of JWH-133-induced agonist activity at wild type CB2 receptor (unknown origin) stably expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP levels preincubated for 15 mins followed by forskolin addition incubated for 15 mins by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 272.39, ALogP 4.68, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): COc1cc(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)ccc1N1CCN(C)CC1
InChIKey: SJJYOUQQFZPJEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 492.43, ALogP 4.77, HBA 8, HBD 2, PSA 83.72, QED 0.48
Compound (SMILES): CNC(=N)NCCCCC(=O)Nc1ccc2cc(C(=O)O)cc(O)c2c1
InChIKey: ZUNGBWAKYRUOPD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.4, ALogP 2.1, HBA 4, HBD 6, PSA 134.54, QED 0.25
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C(F)(F)F)c1csc2ccccc12
InChIKey: CZADGVCEHBLIRV-WEMPKCCASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 680.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 519.64, ALogP 5.9, HBA 6, HBD 1, PSA 63.05, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1
InChIKey: SQKBSPJLGLPLAW-LPHOTGGXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 3052.58
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3cccc4[nH]ccc34)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: MADKPNTVGHBWHV-FGAMQBJCSA-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 = 17510 nM (pChEMBL 4.760000228881836)
Descriptors: MW 698.68, ALogP 2.57, HBA 14, HBD 2, PSA 204.08, QED 0.2
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: DNXRGAHUVSMYNB-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.44, ALogP 3.67, HBA 5, HBD 1, PSA 80.34, QED 0.57
Compound (SMILES): Cc1nc2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RCSPIKNYHXQPMW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.62, ALogP 5.53, HBA 4, HBD 0, PSA 24.3, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1
InChIKey: QYJKOXINDLTROG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.67, ALogP 3.61, HBA 9, HBD 4, PSA 120.25, QED 0.21
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)F)C1=O
InChIKey: ACAARKVFRVCUMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 656.76, ALogP 5.16, HBA 8, HBD 2, PSA 103.59, QED 0.25
Compound (SMILES): CC(C)N(Cc1ccc(CC(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: CECUOKFKAABNGR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.41, ALogP 2.89, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2cccnn2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIKey: HEMVNRUIGOXROO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time dependent inhibition of CYP2D6 (unknown origin) incubated for 30 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 610.52, ALogP 5, HBA 8, HBD 2, PSA 135.64, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)cc1
InChIKey: FNZGHWSBOGBXEO-XZWHSSHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 618.79, ALogP 7.29, HBA 8, HBD 2, PSA 101.61, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: VCAMKOOGZCLSNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.3, ALogP 2.36, HBA 5, HBD 1, PSA 100.98, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: BQVGHOMAZSLBPG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 4187 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.53, ALogP 2.36, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): Cc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(C)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: CMDAXTRZKOCVAC-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 561.53, ALogP 5.94, HBA 5, HBD 0, PSA 53.74, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CO3)cc2)cc1
InChIKey: ADEXXMLIERNFQB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.45, ALogP 2.02, HBA 6, HBD 1, PSA 102.07, QED 0.73
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
InChIKey: LUMXDKZMUPIRHM-FKJUYZFESA-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 TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.56, ALogP 0.99, HBA 6, HBD 4, PSA 140.83, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NCc1ccc(-n2ccnc2)c(-c2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)c1
InChIKey: HXIMNHMNZSPQMI-DIPNUNPCSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA using UDP-N-acetylglucosamine as substrate incubated for 15 mins and measured by malachite green based colorimetric assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 720.83, ALogP 7.64, HBA 9, HBD 3, PSA 140.37, QED 0.13
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1C
InChIKey: AESBJGGTJKBCMI-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 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.45, ALogP 3.13, HBA 4, HBD 2, PSA 68.02, QED 0.71
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c(Cl)cn4)ncc3F)cc2n1C(C)C
InChIKey: BNPGWCOARVMGMG-FZEVHQGJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2n1Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1
InChIKey: SVHSGKFLTVBGOL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate and measured by fluorometric assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 447.94, ALogP 5.44, HBA 3, HBD 0, PSA 28.48, QED 0.42
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(N2CCOCC2)c2nonc12
InChIKey: FZIMTQREOIHLKW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 483.55, ALogP 2.55, HBA 8, HBD 2, PSA 126.66, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(N)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OPUUALWKMPJNCY-JPVZDGGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 30974.19 nM (pChEMBL 4.510000228881836)
Descriptors: MW 285.39, ALogP 3.4, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): O=C(O)COc1ccc(COc2cccc(-c3ccc4cc(OCC5CC5)ccc4c3)c2)cc1F
InChIKey: TZMVENYAPKTICH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 472.51, ALogP 6.48, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C(O)CN(CC1c2ccccc2C=Cc2ccccc21)C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: XJBCYCWPLLYLPI-UHFFFAOYSA-N
Target: Collagenase ColH (SINGLE PROTEIN), Hathewaya histolytica
UniProt: Q46085
Assay: Inhibition of Clostridium histolyticum CoLH using M MOCAcPro-Leu-Gly-Leu-A2pr-(DNP)Ala-Arg-NH2 as substrate incubated for 10 mins by fluorescence spectrophotometer analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.52, ALogP 3.93, HBA 4, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1
InChIKey: SQRADDNAMDMIQJ-SPKXGAQJSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 762.96, ALogP 4.36, HBA 7, HBD 6, PSA 191.41, QED 0.1
Compound (SMILES): CCc1c(-c2csc(C3CCCCN3)n2)[nH]c(C)c1C(C)=O
InChIKey: WRCWGRKDKHUUPE-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 317.46, ALogP 4.03, HBA 4, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CCCCn1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: OYARCJMQMAFMTG-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.45, ALogP 2.66, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(CNc1cccc(C(=O)O)c1)c1ccc(Cl)cc1F
InChIKey: GUTIKUOFJAOKSI-GPPWUIAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 710.61, ALogP 8.22, HBA 5, HBD 5, PSA 127.76, QED 0.11
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1O)S(=O)(=O)c1ccc(F)cc1
InChIKey: ACMUDLDSUPPVGF-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 530.62, ALogP 3.29, HBA 6, HBD 4, PSA 127.17, QED 0.3
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc(F)cc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: BULBGBIUVMOQMK-SVFBPWRDSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 490.51, ALogP 1.18, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): COc1cc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cc(C(F)(F)F)c1
InChIKey: BBIVTMVOOBJEQV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 505.47, ALogP 5.83, HBA 9, HBD 0, PSA 80.25, QED 0.28
Compound (SMILES): CN(CCO)Cc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1cncc(C#N)c1
InChIKey: PZGXGKSPLWOCPH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 518.62, ALogP 4.83, HBA 6, HBD 1, PSA 89.69, QED 0.34
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C2CCCCC2)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: XFIYLICWPGYQHY-DWACAAAGSA-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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 486.66, ALogP 6.17, HBA 5, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31
InChIKey: KKFFOOWORPUAJB-NVXWUHKLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human Calu-1 cells assessed as reduction in pERK level incubated for 24 hrs by HTRF analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.56, ALogP 4.9, HBA 7, HBD 1, PSA 94.38, QED 0.5
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](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AWQCURLISPCDJS-LIGGVUPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 2997.55
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)Nc5ccccc5N)cc4)ccc3OCC)nc12
InChIKey: IUKGCTNFPZAWGC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 536.64, ALogP 5.1, HBA 7, HBD 3, PSA 127.92, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: SJYCFNXVHJGQDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.31, ALogP 4.25, HBA 2, HBD 1, PSA 52.47, QED 0.56
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: VLUDNLDRTOYHAK-SWGHGFEUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 5139 nM (pChEMBL 5.289999961853027)
Descriptors: MW 944.15, ALogP 6.98, HBA 15, HBD 3, PSA 206.11, QED 0.06
Compound (SMILES): O=C(N[C@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: GTJTVOBMGAUNFW-AQVMEVBTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCOCCOCCOc2cc3c4c(cccc4c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: YZNSNVPSBDWZBQ-LNWDVATRSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of dBET6 from CRBN (unknown origin) transfected in BRD4 BD2-GFP mCherry report cells incubated for 5 hrs
Measurement: EC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1161.32
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1
InChIKey: OXUPOYJKHVHDST-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 2.55, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)cc1
InChIKey: XMFIVDLKCOEUTJ-LETRWZBTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1033.58
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)[C@@H]1SC[C@H]2C(=O)N(CCCNCCCN)C(=O)N21
InChIKey: JQJHURSEYIQCRT-ONTIZHBOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.66, ALogP 2.36, HBA 7, HBD 3, PSA 117, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: LMXOHSDXUQEUSF-GCRRMORUSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@H]1CC[C@@H](N)CC1
InChIKey: RFFBPJDUPJOSDN-BETUJISGSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 323.4, ALogP 2.83, HBA 6, HBD 3, PSA 102.98, QED 0.67
Compound (SMILES): COc1ccc(CN2CCC[C@@H](OCc3ccc(F)c(C)c3)C2)cc1F
InChIKey: DICPGMOKBHQFRK-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.43, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1
InChIKey: FZCPNRVICXFZJR-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) using SRSF1 Arg-Ser (RS) peptide (NH2-RSPSYGRSRSRSRSRSRSRSRSNSRSRSY-OH) as substrate incubated for 10 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 354.33, ALogP 3.7, HBA 4, HBD 1, PSA 54.71, QED 0.91
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C
InChIKey: RCXKACUHTAVIBD-ZQAUEJBPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 565.64, ALogP 4.9, HBA 11, HBD 2, PSA 131.69, QED 0.24
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: CJAJOVQFKNMCSF-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 385.23, ALogP 3.55, HBA 5, HBD 3, PSA 79.82, QED 0.54
Compound (SMILES): Clc1ccc(-c2ccc(CNCC3(N4CCCC4)COC3)o2)cc1Cl
InChIKey: XRKQASTYHNMZLH-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.3, ALogP 4.21, HBA 4, HBD 1, PSA 37.64, QED 0.81
Compound (SMILES): COCc1cc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C(=O)OC)c2)ccc1-c1ccc(N(C)C)cc1
InChIKey: WHOPEVNNYBQHTB-XSFVSMFZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.7, ALogP 6.87, HBA 5, HBD 0, PSA 59.08, QED 0.21
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)cc23)c1F
InChIKey: MBCAVOCJJAQHHT-FGUOTCRGSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Inhibition of 6xHis-tagged VHL (1 to 213 residues)/Elongin B/Elogin C (unknown origin) expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1010.2
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCCO)c(=O)c3ccccc32)cc1Cl
InChIKey: JJXRRZPANCDKRI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.9, ALogP 0.58, HBA 9, HBD 3, PSA 140.89, QED 0.4
Compound (SMILES): CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(C)=O)cc1
InChIKey: QFUXNHFQUDRADP-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 36430 nM (pChEMBL 4.440000057220459)
Descriptors: MW 360.39, ALogP 3.09, HBA 6, HBD 2, PSA 101.57, QED 0.8
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1O
InChIKey: YBPVXTMFMUXJSS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 439.44, ALogP 5.04, HBA 5, HBD 4, PSA 94.48, QED 0.42
Compound (SMILES): [2H]C([2H])N1CCC(c2c[nH]c3cccc(O)c23)C1
InChIKey: DZKMCQNELDTDGP-DICFDUPASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor assessed as activation of calcium mobilization incubated for 2 mins by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 216.28, ALogP 2.29, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(OC(C)C)C4)c23)CC1
InChIKey: ZAHGZRANGUGIQR-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 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 426.52, ALogP 2.04, HBA 6, HBD 2, PSA 103.45, QED 0.66
Compound (SMILES): CC1(C)COc2cc3ccccc3cc2C1=O
InChIKey: MYVAINWFAHSMAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ncnc4sccc34)CC2)n1
InChIKey: ZTXDMBBUYJWYOR-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.43, ALogP 4.34, HBA 7, HBD 2, PSA 75.62, QED 0.69
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)cc2OC)CC1
InChIKey: PQIKUMYNSRASMV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 458.57, ALogP 4.3, HBA 8, HBD 3, PSA 94.23, QED 0.38
Compound (SMILES): Cc1ccc(O)c(C)c1-n1cc(C(N)=O)c2nc3ccccc3nc21
InChIKey: JTIHQVXMSNGWMZ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.36, ALogP 3, HBA 5, HBD 2, PSA 94.03, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncn(C(C)C)n4)n3)cc2)CC1
InChIKey: SCBDHMFIMQPTQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.05, ALogP 5.13, HBA 9, HBD 2, PSA 104.1, QED 0.34
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1
InChIKey: WSWKMGSCQQQPBU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 410.87, ALogP 6.3, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(CN(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: SWCIFVXOLXOGHA-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei 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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.47, ALogP 3.02, HBA 9, HBD 2, PSA 125.3, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(N(C(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: NGIZSGFRPAZOGE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.43, ALogP 4.18, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCN(C(C)=O)CC1
InChIKey: SMPSBADLXSTGIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 680.59, ALogP 5.88, HBA 9, HBD 1, PSA 115.23, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc(OC2CCCC(Oc3ccc(NC(=N)N)cc3)C2)cc1
InChIKey: RTKWMNVAUTZRAU-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RTKR-MCA as substrate and measured by fluorescence based assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 382.47, ALogP 3.07, HBA 4, HBD 6, PSA 142.26, QED 0.33
Compound (SMILES): COc1cc(O)ccc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: UPTIUNIIOQTAIK-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 strain (1564 to 1876 residues) expressed in Escherichia coli BL21(DE3) using FRET substrate measured after 3 hrs by enzymatic assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.42, ALogP 4.75, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): CN1CCN2c3nc(F)c(Cl)c(n3)Nc3cc4c(c(c3)OCCOC[C@H]2C1)N(C)C(=O)CC4
InChIKey: BGWVUCHNOJRMHP-OAHLLOKOSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain measured by TR-FRET assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.94, ALogP 2.45, HBA 8, HBD 1, PSA 83.06, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC(C)C)cc3c1[C@H](C2)N(C)CC3
InChIKey: DCFHNBUIJJAWDA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.49, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.77
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)OC[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: OJDUVXJWCPZXDK-AWEZNQCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.77, ALogP 4.19, HBA 4, HBD 0, PSA 62.74, QED 0.68
Compound (SMILES): O=c1oc2cc(-c3cnc4[nH]ccc4c3)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: ZYICZQVATWBBIH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 2841 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.37, ALogP 5.2, HBA 4, HBD 1, PSA 63.82, QED 0.45
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)B(O)O)C(C)C)C1CCCC1
InChIKey: VFMMJZMQRGSBSO-UVBJJODRSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 412.3
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(OC)c(F)c4)cc23)C1
InChIKey: AVDBDGNRUOUSRC-ZDUSSCGKSA-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 = 5636 nM (pChEMBL 5.25)
Descriptors: MW 400.48, ALogP 3.93, HBA 6, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1.Cl
InChIKey: DCTVJMPYKWHEFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 60 mins by microplate assay kit method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.47, ALogP 4.76, HBA 5, HBD 3, PSA 112.76, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CCVFBQQKPZLRDN-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 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.48, ALogP 2.42, HBA 6, HBD 3, PSA 144.66, QED 0.37
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CCC[C@H](c1ccc(-c3cccc(Cl)c3F)c[n+]1[O-])c1nc-2c(C(=O)O)[nH]1
InChIKey: LDPHCVXCNKRWHQ-HXUWFJFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 622.05, ALogP 6.33, HBA 6, HBD 4, PSA 160.35, QED 0.15