lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCNc1nc(C)nc2c1nnn2Cc1ccccc1F
InChIKey: ULFGVMXZKMCIBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.31, ALogP 1.76, HBA 6, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1
InChIKey: HGIIHVJCDPYWBJ-PTNGSMBKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP 3.04, HBA 4, HBD 0, PSA 47.89, QED 0.64
Compound (SMILES): O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1
InChIKey: UJJRNYTYOAJRME-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.46, ALogP 2.47, HBA 6, HBD 0, PSA 96.88, QED 0.58
Compound (SMILES): CCC1CCC2(CC1)NC(=O)N(CC(=O)c1c(C)[nH]c3ccccc13)C2=O
InChIKey: HFLIGXZQBUDBDM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.45, ALogP 3.55, HBA 3, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): CCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: MJAKPWFYNVBIMK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.48, ALogP 2.29, HBA 6, HBD 1, PSA 75.92, QED 0.74
Compound (SMILES): NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: NDZLOKLSRGOUOB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.32, ALogP 0.97, HBA 3, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CSC(C)(C)C4)cc1
InChIKey: YNHYAMZHXCQELF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.62, ALogP 4.88, HBA 7, HBD 2, PSA 80.9, QED 0.45
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)C1
InChIKey: XWGPSZXPTCQYHK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.53, ALogP 3.13, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)c1
InChIKey: PJXMJCIBTQXPEF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.46, ALogP 3.63, HBA 6, HBD 1, PSA 105.12, QED 0.66
Compound (SMILES): CCC(=O)NCCc1nc2cc(NC(=O)c3ccc(OC)cc3)ccc2n1C
InChIKey: HIDGYJNUODLCBQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.45, ALogP 2.9, HBA 5, HBD 2, PSA 85.25, QED 0.66
Compound (SMILES): CCCCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1
InChIKey: OTJCHHBFCSVAHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.41, ALogP 2.55, HBA 6, HBD 3, PSA 121.28, QED 0.62
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1
InChIKey: HJZXFDOXRVTRRC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.84, ALogP 3.58, HBA 5, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c1
InChIKey: DUGLSXNYAZCZNE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 426.49, ALogP 3.56, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: SGQXKFZQXBHPJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.58, ALogP 4.38, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): COc1ccc(N=Nc2c(-c3ccc(OC)cc3)noc2O)cc1
InChIKey: ZWNNAQOPKFRGPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.32, ALogP 4.48, HBA 7, HBD 1, PSA 89.44, QED 0.7
Compound (SMILES): COc1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1
InChIKey: RTZSBNUANDQEBA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.36, ALogP 2.96, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Cc1ccc2c3c(cccc13)-c1ccccc1C2=O
InChIKey: XYHDOOKVEKKVFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.29, ALogP 4.36, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CC(C)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2cn([C@@H](C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)nn1
InChIKey: CDZZEFZDBXPOBQ-XEGCMXMBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 644.78, ALogP 2.45, HBA 12, HBD 0, PSA 161.12, QED 0.46
Compound (SMILES): O=C(c1cccs1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: JBWZXAJVCWWPBW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.53, ALogP 3.17, HBA 4, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3nccs3)C2)cc1OC
InChIKey: AEJQGTLJLUZVJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.53, ALogP 4.05, HBA 7, HBD 0, PSA 56.59, QED 0.55
Compound (SMILES): Cc1ccc(/C=C/S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: HCMXATFRTFVUEC-DHZHZOJOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.39, ALogP 2.09, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CCOc1ccc(C(C)NC(=O)Nc2ccccc2C(=O)OC)cc1
InChIKey: INIBLUKMOQOUIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 3.75, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): O=c1[nH]c2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1cccc(Cl)c1
InChIKey: RTILNYNZDAGRAH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.2, ALogP 3.17, HBA 5, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCOCC3)o2)c1
InChIKey: UEAOTPJVHUKFKZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.35, ALogP 2.86, HBA 5, HBD 0, PSA 68.75, QED 0.49
Compound (SMILES): Cc1ccc(C2(C(F)(F)F)NC(=O)N3C(=C2C#N)Nc2ccccc23)cc1
InChIKey: PFSASTDOQLAQMI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 370.33, ALogP 4.14, HBA 3, HBD 2, PSA 68.16, QED 0.79
Compound (SMILES): Cc1nnc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)o1
InChIKey: IROYJPKZHIONJA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.76, ALogP 3.01, HBA 7, HBD 0, PSA 94.49, QED 0.65
Compound (SMILES): CCCC1=Nc2cc(C(=O)N3CCCC3)ccc2Sc2ccc(C)cc21
InChIKey: KJKNLYCBZKQXDV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.51, ALogP 5.62, HBA 3, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): Nc1c(Cl)ncnc1NCCc1ccc(O)cc1
InChIKey: PERVCOYWZSKBKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.72, ALogP 2.07, HBA 5, HBD 3, PSA 84.06, QED 0.74
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)c2ccccc2)CC1
InChIKey: BJUFSCGJJGYZNG-MUEJSNBNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 558.6, ALogP 0.82, HBA 7, HBD 4, PSA 172.29, QED 0.39
Compound (SMILES): Cc1cccc(C(CC(=O)O)NC(=O)C(F)(F)F)c1
InChIKey: MLBPCEJDOPFPJU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.23, ALogP 2.19, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): Cc1cc(NCCN)nc2ccccc12.O=[N+]([O-])O
InChIKey: LGPHBKCKJPZJHB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 201.27, ALogP 1.91, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)C(=O)NCC1CCCO1
InChIKey: UXWODVQNIBTBKL-JYRVWZFOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.82, ALogP 3.5, HBA 5, HBD 2, PSA 112.56, QED 0.57
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCc3ccccc3-4)n2)cc1
InChIKey: SQLGVVYVPYQXBE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.44, ALogP 4.25, HBA 5, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): CC(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: HNXVNLIYTRBZOT-BMHONFFRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.45, ALogP 2.92, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: SCRUHEWNSQQOJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.88, ALogP 4.74, HBA 4, HBD 2, PSA 67.16, QED 0.64
Compound (SMILES): Clc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: AAXJMUFDZSTZSG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.82, ALogP 4.02, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)c1C
InChIKey: YVHXJMNOZNKFMU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.42, ALogP 2.27, HBA 5, HBD 1, PSA 81.06, QED 0.93
Compound (SMILES): CCOC(=O)C(=Cc1ccc(-n2ccnc2)cc1)C(=O)OCC
InChIKey: COWHYAVISGJLBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.34, ALogP 2.38, HBA 6, HBD 0, PSA 70.42, QED 0.35
Compound (SMILES): CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: LMNDRANUVIJNIX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.53, ALogP 3.43, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): Cc1nc(NCc2ccccc2)c(C(N)=O)c2c1COC(C)(C)C2
InChIKey: OPCMWRQJPCCJQG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.41, ALogP 2.95, HBA 4, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)c1
InChIKey: GOYVJOQKROMWFM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.44, ALogP 1.73, HBA 8, HBD 1, PSA 101.72, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccccc3F)CC2)n(C)c1=O
InChIKey: CVSGHRQELTUIIA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.41, ALogP -0.08, HBA 8, HBD 0, PSA 85.37, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: YOSKNAWAMHDMAM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 406.83, ALogP 2.77, HBA 6, HBD 2, PSA 113.81, QED 0.51
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC
InChIKey: XBUWZOIKSOCJAU-VBKFSLOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 348.36, ALogP 2.17, HBA 4, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCc2ccccc21
InChIKey: GPSUPBMZQAGMSS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 273.36, ALogP 2.83, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NC(C(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C)cc2s1
InChIKey: BGDQXCGGTXBCBY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 495.05, ALogP 4.81, HBA 7, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CC(c2ccco2)C(C)C)cc1
InChIKey: QKTDJTAYGKMVDJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.36, ALogP 4.06, HBA 3, HBD 1, PSA 51.47, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1Cl
InChIKey: CHYWRKKLJPUBQO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.73, ALogP 4.65, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): Cn1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccccc4)nnc12)COC(C)(C)C3
InChIKey: WUXJYESDBPUYJJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.55, ALogP 3.47, HBA 9, HBD 0, PSA 78.49, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1
InChIKey: IVEVQJVPQVFALN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.88, ALogP 3.98, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): COc1ccc(CCN=C(S)N2CCC(C(N)=O)CC2)cc1
InChIKey: RAKSVCYJUWFTER-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.45, ALogP 1.72, HBA 3, HBD 2, PSA 67.92, QED 0.49
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1OC
InChIKey: JHUOINWHOQSZJH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 509.56, ALogP 0.97, HBA 9, HBD 2, PSA 124.02, QED 0.39
Compound (SMILES): CC(O)CNCCOc1ccccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: NVIQPXMBMRPDKR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.39, ALogP 2.61, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIKey: SKJFJVSHHFTMKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.35, ALogP 1.88, HBA 5, HBD 2, PSA 93.73, QED 0.78
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)CC(=O)O)c(C)c3cc12
InChIKey: YVWOPXHSROFORA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.39, ALogP 2.94, HBA 5, HBD 1, PSA 100.96, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1cncs1
InChIKey: UBWZVQCPYFWHBB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.69, ALogP 3.19, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1c(-n2c(SCC(N)=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: RQPZYLFFOVLCDI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.48, ALogP 1.76, HBA 8, HBD 1, PSA 104.91, QED 0.39
Compound (SMILES): CN1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: RIPXTQQQQSRERG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.81, ALogP 2.1, HBA 5, HBD 0, PSA 62.47, QED 0.86
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccc(C)c(C)c3)C(=N)N2O1
InChIKey: SACPACQSXOMRGR-CUVVSLBBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.44, ALogP 3.63, HBA 5, HBD 1, PSA 79.91, QED 0.79
Compound (SMILES): O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: SQHVSDVITOBFBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.38, ALogP 3.2, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): CN(C)C=O.Cc1ccc(-c2cc(-c3nnc(S)o3)c3ccccc3n2)cc1
InChIKey: SVRIIIKECQXPAF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.48
Compound (SMILES): O=C(OCCCc1ccncc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AAZOSHHNAXKMFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.46, ALogP 1.89, HBA 6, HBD 0, PSA 85.8, QED 0.53
Compound (SMILES): COc1cc(NC(=O)CSc2nnnn2-c2ccccc2)cc(OC)c1OC
InChIKey: FGVDEJHBJCXQSM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.45, ALogP 2.42, HBA 9, HBD 1, PSA 100.39, QED 0.57
Compound (SMILES): CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3C)N12
InChIKey: DSBTXKUPZFFXNR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 3.25, HBA 4, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1)N=Nc1c(O)[nH]c2c(Br)cc(Br)cc12
InChIKey: RAFKWZSIBOFIKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 536.22, ALogP 6, HBA 4, HBD 3, PSA 106.91, QED 0.24
Compound (SMILES): CC1(C)CC2=Nc3nn(-c4ccccc4)c(O)c3C(c3ccc4c(c3)OCO4)C2=C(O)C1
InChIKey: MEOOCDYAVBRQEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.48, ALogP 5.16, HBA 7, HBD 2, PSA 89.1, QED 0.59
Compound (SMILES): CC1CCN(C(=O)CSc2nncn2-c2ccccn2)CC1
InChIKey: IXHUSXRSQGTCQJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.42, ALogP 2.01, HBA 6, HBD 0, PSA 63.91, QED 0.81
Compound (SMILES): C=CCOc1ccccc1NC(=O)CN1C(=O)CNC1=O
InChIKey: SCKPUUNHWZFHAW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.29, ALogP 0.74, HBA 4, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: COKARICRKNWXSI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.29, ALogP 1.98, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccc2)CC1
InChIKey: VYMWCNNCGOVKPQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 431.5, ALogP 2.61, HBA 8, HBD 1, PSA 91.8, QED 0.48
Compound (SMILES): Cc1ccnc(N2CCCC(C(=O)Nc3cc(F)ccc3C)C2)n1
InChIKey: CVOKZPGAYOLKDH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.39, ALogP 3.09, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2=COCCO2)c(=O)n(C)c1=O
InChIKey: WUHUPHFONZEEKH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.28, ALogP -1.72, HBA 10, HBD 1, PSA 131.85, QED 0.51
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)/C(=C/c2ccccc2)S3)CC1
InChIKey: HUPYQMLQKXCLRB-BRPDVVIDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 544.7, ALogP 4.87, HBA 5, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): CN1CCN(C(=O)C2=C[C@H](c3coc4ccccc4c3=O)C[C@H](OCCCCO)O2)CC1
InChIKey: YMUWTQLVGTUPBT-HTAPYJJXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.51, ALogP 2.07, HBA 7, HBD 1, PSA 92.45, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: DQIYNRZNERFZGG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.41, ALogP 4.2, HBA 6, HBD 1, PSA 115.61, QED 0.27
Compound (SMILES): CCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: IEEYAOZRFWPLEB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 431.54, ALogP 4.05, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1
InChIKey: WUTXFUBDYKCQKZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: UBWLANANFVLYKH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.3, ALogP 2.46, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): CCN(CC(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1)Cc1ccccc1
InChIKey: WARDEZUQTYBQRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.48, ALogP 3.05, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): Br.N=c1ccn(CC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PBRDXTQZSCUXIL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.35, ALogP 3.52, HBA 3, HBD 1, PSA 45.85, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XWQZMDIWPHGXKG-FQEVSTJZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.44, ALogP 2.39, HBA 6, HBD 2, PSA 102.96, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC
InChIKey: XEOBTEKWOKGJEK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.43, ALogP 2.8, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCC1CCN(c2ccc(OC)cc2)C1
InChIKey: MVYVMRUQTOULGH-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.56, ALogP 4.6, HBA 3, HBD 2, PSA 36.86, QED 0.43
Compound (SMILES): N#CC1=C(N)N(c2ccc(F)cc2F)C2=C(CCCC2)C1(C(F)(F)F)C(F)(F)F
InChIKey: FWBVMTUDRYGOIM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.31, ALogP 5.42, HBA 3, HBD 1, PSA 53.05, QED 0.61
Compound (SMILES): Cc1csc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)n1
InChIKey: NEXLANTULAIRDK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.46, ALogP 3.07, HBA 9, HBD 3, PSA 119.13, QED 0.6
Compound (SMILES): NC(=O)C1CCN(C(S)=NCCc2ccccc2)CC1
InChIKey: BCUISXZEVLBADG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.42, ALogP 1.71, HBA 2, HBD 2, PSA 58.69, QED 0.5
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1cccnc1Cl
InChIKey: HXINCKKVYZZTLW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.76, ALogP 3.91, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CCN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: DREJKENLGOKNAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.42, ALogP 3.44, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIKey: UGWUOOMZCXEUBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 463.6, ALogP 3.86, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): COC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12
InChIKey: QDRLMZSKQFPQDB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.23, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1
InChIKey: MTQPASAZYZGUAB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.42, ALogP 3.58, HBA 5, HBD 1, PSA 67.77, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C2COc3ccccc3O2)no1
InChIKey: KHTQOCFPIPYBKQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.29, ALogP 1.3, HBA 7, HBD 1, PSA 99.89, QED 0.85
Compound (SMILES): O=C(C1CCC(=O)N1C1CCCCC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: POWRPJZIFDOFMM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 373.47, ALogP 2.8, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): CC12CNCC(C)(CN(C(c3ccccc3)c3ccccc3)C1)C2
InChIKey: SJMBNLLHJPEHNV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 320.48, ALogP 4.1, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2)o1
InChIKey: KBJXBBZIKAGLSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.44, ALogP 3.49, HBA 4, HBD 1, PSA 76.38, QED 0.72
Compound (SMILES): COCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)NC3CCCC3)nc2c1
InChIKey: AZTBYOZLVKYDPS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.58, ALogP 2.56, HBA 8, HBD 2, PSA 115.46, QED 0.26
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1Cc1ccco1
InChIKey: SJMRASAWQHHYQG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.43, ALogP 4.36, HBA 8, HBD 0, PSA 87.2, QED 0.35