lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(Cc1cccnc1)N1CCOCC1
InChIKey: GTBVCLWBSABWPA-UHFFFAOYSA-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 222.31, ALogP 1.28, HBA 3, HBD 0, PSA 25.36, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)CSc2nc3ccccc3s2)n1
InChIKey: USIHTTXTBGZRGF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  7680 nM (pChEMBL 5.114999771118164)
Descriptors: MW 321.45, ALogP 3.79, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(C(C)C)s1
InChIKey: AMSYFDFBIFZQBP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.84, ALogP 4.53, HBA 6, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): COc1ccc(CCNc2ncnc3sc(C)cc23)cc1OC.Cl
InChIKey: PYRMFONFWQTEGD-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 329.43, ALogP 3.67, HBA 6, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COCC(C)OC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: OPSWFIMEUZGJNO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.51, ALogP 2.08, HBA 9, HBD 1, PSA 104.73, QED 0.55
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: LOQLRFNYEDDFPA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.39, ALogP 3.59, HBA 6, HBD 1, PSA 89.31, QED 0.38
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(O)nc2c1C
InChIKey: HDMHXBLOPCWJEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.49, ALogP 5.06, HBA 4, HBD 2, PSA 78.6, QED 0.46
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(Cc1ccccc1)S2(=O)=O
InChIKey: BJOBHHPXRPMEHK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 551.09, ALogP 5.85, HBA 6, HBD 1, PSA 92.26, QED 0.24
Compound (SMILES): CCn1nnc2sc3c(c2c1=O)CCC(C)C3
InChIKey: XEDLXQLEIVGXBL-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 249.34, ALogP 2, HBA 5, HBD 0, PSA 47.78, QED 0.78
Compound (SMILES): CCC(c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: WTMHGSFINLFDLX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.53, ALogP 3.18, HBA 10, HBD 2, PSA 118.65, QED 0.34
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: IOWHNNUEAIMNRP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1031.2 nM (pChEMBL 5.989999771118164)
Descriptors: MW 399.47, ALogP 1.89, HBA 5, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1OC
InChIKey: AQMKXMKIRCKYQJ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 400.82, ALogP 4.45, HBA 5, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): CCOCc1c(C(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)oc2ccccc12
InChIKey: YLLGCAAKRDZXDM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.55, ALogP 4.86, HBA 7, HBD 1, PSA 82.4, QED 0.46
Compound (SMILES): N=C(NOS(=O)(=O)c1ccc2ccccc2c1)c1ccccn1
InChIKey: JPQGUBYOGIXTQV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.37, ALogP 2.47, HBA 5, HBD 2, PSA 92.14, QED 0.44
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/NC(=O)OCc4ccccc4)[C@H]3CC[C@@H]2C1=O
InChIKey: VJCZLLRNPBIBHP-KCVRMOCOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.57, ALogP 2.78, HBA 7, HBD 3, PSA 128.53, QED 0.42
Compound (SMILES): COn1c(SCc2cccnc2)nc2ccccc2c1=O
InChIKey: ZNSQCCUWJYPCOB-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.36, ALogP 2.14, HBA 6, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): CCc1c(C2(O)CCCCC2)[nH]c2cc(C(F)(F)F)ccc12
InChIKey: PYKREWQERWJQFD-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 311.35, ALogP 4.9, HBA 1, HBD 2, PSA 36.02, QED 0.81
Compound (SMILES): Cc1ccc2c3ncn(CCN4CCCCC4)c(O)c-3nc2c1
InChIKey: JFMFZUXCXRFWRU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.4, ALogP 3.04, HBA 5, HBD 1, PSA 54.18, QED 0.81
Compound (SMILES): CCC1C(=O)NCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C
InChIKey: FUSSCZQVVQIIPW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 7343 nM (pChEMBL 5.130000114440918)
Descriptors: MW 375.47, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2P(=O)(OC)OC)cc1OC
InChIKey: KOIKRHDWZIWHIU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.47, ALogP 4.14, HBA 10, HBD 1, PSA 110.51, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)N4CCOCC4)cc3nn1-2
InChIKey: NOXWXFLSEQRDGY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 2.7, HBA 5, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
InChIKey: GAFMHSPJZUBQDH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.42, ALogP 4.88, HBA 6, HBD 1, PSA 77.25, QED 0.43
Compound (SMILES): Cc1cc2cc(CN=C(S)NC3CCCCC3)ccc2n1C
InChIKey: CVKRKMOEZUKTSZ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.49, ALogP 4.19, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCO1
InChIKey: IQKRPCXQIIDAJK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 282.75, ALogP 3.07, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1
InChIKey: DGZDRGZOHVSFCC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.42, ALogP 2.76, HBA 5, HBD 3, PSA 127.36, QED 0.45
Compound (SMILES): COc1ccc2[nH]c3c(NCCC4=CCCCC4)ncnc3c2c1
InChIKey: QMOKNBPLCPRUGS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.41, ALogP 4.42, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: GYMQEEITYXFRKJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.35, ALogP 3.59, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCOCC1
InChIKey: DXIKPLIZDQJDKL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 2.98, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): c1cnc(Nc2nc(-c3ccc4ccccc4c3)cs2)nc1
InChIKey: UXPSCBKPRNMVSD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 304.38, ALogP 4.5, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NCc1ccco1
InChIKey: VCKBPCVHHMGDQE-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 364.43, ALogP 3.63, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): Cc1ccc(OCCSc2ncccn2)c(C)c1
InChIKey: VBXWHUZALJAKGS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.36, ALogP 3.26, HBA 4, HBD 0, PSA 35.01, QED 0.47
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: IHGFRIBVAUJYLL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.41, ALogP 3.54, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IABFDDNEPOYCSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.35, ALogP 2.59, HBA 5, HBD 2, PSA 110.57, QED 0.53
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OC(=O)c1ccco1
InChIKey: PVELTAHFISDMMS-RVDMUPIBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.38, ALogP 4.45, HBA 6, HBD 1, PSA 101.14, QED 0.31
Compound (SMILES): CC(C)C[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12.F[B-](F)(F)F
InChIKey: RTMVROJBTKOVDR-UHFFFAOYSA-O
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 311.81, ALogP 5.31, HBA 2, HBD 0, PSA 25.5, QED 0.64
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cnccn1
InChIKey: PVFQDLSSQWEPFW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 347.4, ALogP 3.01, HBA 7, HBD 1, PSA 80.66, QED 0.56
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(OC)cccc2[nH]1
InChIKey: MGXVRMRZCPNQBN-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 301.39, ALogP 2.39, HBA 3, HBD 2, PSA 57.36, QED 0.89
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: WFGSCPLXPFCAII-CAMSTOTOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.38, ALogP 4.36, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COc1cccc(CN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIKey: PRPPQRJXAZKPDD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.68, ALogP 6, HBA 4, HBD 2, PSA 74.43, QED 0.29
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccccc3Cl)cc2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1
InChIKey: MMKFKTUOTIUZIZ-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. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 605.45, ALogP 5.23, HBA 6, HBD 2, PSA 102.2, QED 0.25
Compound (SMILES): COc1cc(CN(C(=O)COc2ccccc2Cl)c2ccccn2)cc(OC)c1OC
InChIKey: FOISDJKPPDQJFU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.9, ALogP 4.37, HBA 6, HBD 0, PSA 70.12, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(O)n2)cc1
InChIKey: DPEBWSHEZJTXLR-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 278.23, ALogP 3.65, HBA 3, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)o1
InChIKey: YPJWGZNPZJJKFS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.47, ALogP 2.61, HBA 7, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCc2ccc(F)cc2)cc1
InChIKey: UCLCCNKHNLUDEO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.4, ALogP 3.44, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): CC(NCc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1.O=C(O)C(=O)O
InChIKey: NPFKBKJZMYCJKW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.39, ALogP 2.34, HBA 4, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): Fc1ccc(-c2csc(-c3cccnc3)n2)cc1F
InChIKey: ZRUNXNQWSCECCR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.3, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1NCCc1ccc(OC)c(OC)c1
InChIKey: ZBDHKZANGFQEME-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 4.39, HBA 6, HBD 1, PSA 69.68, QED 0.57
Compound (SMILES): C[C@@H]1CC[C@H]2C(=O)NC[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1
InChIKey: CBJAXLVQLSPOSC-RABLLNBGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.26, ALogP 2.08, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): COCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccccc1
InChIKey: XCMCCPRYMGLBMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 3.13, HBA 5, HBD 1, PSA 71.89, QED 0.74
Compound (SMILES): O=C(CC1C(=O)NCCN1CCCc1ccccc1)NCCc1ccccc1F
InChIKey: BQYUKIZPKQZRBT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.49, ALogP 2.31, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: MZPAIAIQWSLVAU-SANMLTNESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.54, ALogP 4.19, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1-c1ccccc1
InChIKey: VVYJHIFWAMZYAP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.44, ALogP 3.34, HBA 6, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN2CCCC2C1
InChIKey: CKIWXLCALMDKEA-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 397.43, ALogP 3.25, HBA 5, HBD 0, PSA 53.74, QED 0.68
Compound (SMILES): CN(C)CCC(=O)c1ccc(F)cc1.Cl
InChIKey: YWZUEPMOWCDZAA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.24, ALogP 1.96, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: INENXTJDRLNVLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.59, ALogP 6.15, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NNc1cccc2ccccc12
InChIKey: OZFNMQQKZASEPI-GXDHUFHOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.42, ALogP 2.05, HBA 5, HBD 3, PSA 73.47, QED 0.34
Compound (SMILES): CC(C)CC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C
InChIKey: YNDFOADRIPCMAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.47, ALogP 3.76, HBA 4, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: NFNODDJINZUQOF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.46, ALogP 2.28, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2ccccc21
InChIKey: QQBFAXHNJMUZLR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.52, ALogP 3.65, HBA 7, HBD 1, PSA 110.03, QED 0.37
Compound (SMILES): CCCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C
InChIKey: VLMKFVHRWIISDX-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 343.29, ALogP 4.07, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: FFYPRFCNTBFEBM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.5, ALogP 4.51, HBA 6, HBD 2, PSA 101.55, QED 0.47
Compound (SMILES): COc1ccc(CCN2C(=O)CN(C3CCCCCC3)C(=O)C2c2ccc(Cl)cc2)cc1OC
InChIKey: SOCFXAQAWJDOIG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 485.02, ALogP 5.03, HBA 4, HBD 0, PSA 59.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc2ccccn2c(=O)c1C=O
InChIKey: XYHFNDKCLPKBLV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.29, ALogP 0.77, HBA 7, HBD 0, PSA 77.74, QED 0.36
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)cc1
InChIKey: MYWGGWHZUBMXLM-UVTDQMKNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.42, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)o1
InChIKey: KSEMQYWKFQVZIB-UVTDQMKNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 2.57, HBA 4, HBD 1, PSA 69.27, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1
InChIKey: JIXKOVWONWRBMI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.97, ALogP 3.29, HBA 5, HBD 0, PSA 75.51, QED 0.6
Compound (SMILES): O/C(=C(\C([S-])=NCc1ccccc1)[n+]1ccccc1)c1ccc(Cl)cc1
InChIKey: RHLAKVLDMMEOEA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.9, ALogP 4.66, HBA 3, HBD 1, PSA 36.47, QED 0.23
Compound (SMILES): Cc1cc(C)c2cc(CN(CCCN(C)C)C(S)=NCc3ccccc3)c(O)nc2c1
InChIKey: AXGPAKQCBGOPEJ-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 436.63, ALogP 4.8, HBA 4, HBD 2, PSA 51.96, QED 0.3
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCC(C)C2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: YPJKYBSCZLMZHS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 19278 nM (pChEMBL 4.710000038146973)
Descriptors: MW 541.64, ALogP 6.27, HBA 6, HBD 0, PSA 78.21, QED 0.24
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
InChIKey: DYRPIKHJZQITKM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.49, ALogP 2.39, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIKey: WZTIKNRSYKDRQF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.87, ALogP 4.68, HBA 3, HBD 1, PSA 63.24, QED 0.65
Compound (SMILES): CCCc1nc2c([nH]1)OC(N)=C(C#N)C2c1cccnc1
InChIKey: USQLMWVPFUWNPE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 1.98, HBA 5, HBD 2, PSA 100.61, QED 0.9
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: QWXRPDXBKFFMMM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.46, ALogP 1.17, HBA 5, HBD 2, PSA 95.94, QED 0.77
Compound (SMILES): Cc1cccn2cc(CCNC(=O)c3ccc(Br)o3)nc12
InChIKey: HUDHWHKHOYDMLM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.2, ALogP 2.97, HBA 4, HBD 1, PSA 59.54, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3ccc(C)cc23)cc1
InChIKey: WLNWAGXZNRCRFF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 454.48, ALogP 5.93, HBA 5, HBD 2, PSA 93.71, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nncs1
InChIKey: LKVIIGTZHIZPNW-DUXPYHPUSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.29, ALogP 1.92, HBA 6, HBD 1, PSA 73.34, QED 0.87
Compound (SMILES): C=CCN(CC=C)C(S)=Nc1cc(Cl)ccc1OC
InChIKey: RTUUZFYOJVLSHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.82, ALogP 3.94, HBA 2, HBD 1, PSA 24.83, QED 0.37
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: FEFASTHVDACCAJ-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 425.44, ALogP 4.23, HBA 7, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2)s1)C1CCCCC1
InChIKey: AWGDUZQERMJAKK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 366.47, ALogP 2.86, HBA 6, HBD 2, PSA 101.05, QED 0.79
Compound (SMILES): O=C(Nc1ncc(Cc2cccc([N+](=O)[O-])c2)s1)c1ccco1
InChIKey: KISJDBHZNJBFEU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.34, ALogP 3.49, HBA 6, HBD 1, PSA 98.27, QED 0.57
Compound (SMILES): CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C
InChIKey: AENUORICOLJQPZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.48, ALogP 3.8, HBA 7, HBD 0, PSA 66.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIKey: WIRXSYHHCDRBNT-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.79, ALogP 4.08, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: RVBRQEAEFLWTFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.45, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)c(OC)c1
InChIKey: VXDACCBZBZFLHE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.36, ALogP 1.25, HBA 7, HBD 1, PSA 97.41, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
InChIKey: QKSXOEQBQAITLB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.46, ALogP 3.15, HBA 6, HBD 1, PSA 81.41, QED 0.55
Compound (SMILES): Cc1ccc2c(C)nc(NC3=NCN(CCc4ccccc4)CN3)nc2c1
InChIKey: PQEHCZXURZXUJR-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 360.47, ALogP 3.08, HBA 6, HBD 2, PSA 65.44, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: YHBDKIJNCJATRF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.54, ALogP 5.55, HBA 6, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)NC(C(=O)Nc1nc2c(s1)CCCC2)C(C)C
InChIKey: KKWXDPSDTQJNJB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.51, ALogP 3.72, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COC(=O)c1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1
InChIKey: XGSPHUCAHJASJI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.31, ALogP 2.26, HBA 5, HBD 2, PSA 91.22, QED 0.85
Compound (SMILES): CCOC(=O)Cn1c(C(=O)OCC)cc2sccc21
InChIKey: AEOAXJPAEDUJOY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.33, ALogP 2.44, HBA 6, HBD 0, PSA 57.53, QED 0.79
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: ZSJAOFCAOMEKPW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.44, ALogP 5.07, HBA 6, HBD 0, PSA 77.62, QED 0.47
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1
InChIKey: YPURIZIRXMRJSE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 556.62, ALogP 3.58, HBA 8, HBD 2, PSA 120.66, QED 0.27