lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12.Cl
InChIKey: ISMSASIBTXZSRX-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.42, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1C
InChIKey: QQYXAXXZZAJQGY-UUYOSTAYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 490.54, ALogP 5.25, HBA 6, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): C=CCNc1sc(C(=O)c2ccccc2)c(N)c1-c1nc2ccccc2s1
InChIKey: PSBAVGZWZWTDPK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.52, ALogP 5.44, HBA 6, HBD 2, PSA 68.01, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: SAZDSSXYJMGVCH-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 422.47, ALogP 3.4, HBA 7, HBD 0, PSA 88.77, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1C
InChIKey: QQYXAXXZZAJQGY-UUYOSTAYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 490.54, ALogP 5.25, HBA 6, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: JICZNRHKLQRCIO-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 34980 nM (pChEMBL 4.460000038146973)
Descriptors: MW 269.26, ALogP 3.15, HBA 4, HBD 1, PSA 81.05, QED 0.58
Compound (SMILES): Cc1ccc(N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)cc1
InChIKey: CCUONORJTUMTFB-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 350.42, ALogP 4.36, HBA 6, HBD 1, PSA 62.35, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12.Cl
InChIKey: ISMSASIBTXZSRX-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.42, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: SAZDSSXYJMGVCH-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 422.47, ALogP 3.4, HBA 7, HBD 0, PSA 88.77, QED 0.49
Compound (SMILES): COc1ccccc1-n1c(SCC(N)=O)nc2c(c1=O)SCC2
InChIKey: QQIGRZKIRRBQLW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.44, ALogP 1.47, HBA 7, HBD 1, PSA 87.21, QED 0.65
Compound (SMILES): CCCONC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: JNBJWLQEVHXZIO-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 239.23, ALogP 2.06, HBA 4, HBD 2, PSA 93.5, QED 0.47
Compound (SMILES): CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1ccccc1F
InChIKey: SCHCVAYLURUHGR-OUKQBFOZSA-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 389.43, ALogP 4.71, HBA 4, HBD 1, PSA 60.06, QED 0.49
Compound (SMILES): Cc1nccn1CCN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: SKVQWKVVWUKGFC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 429.52, ALogP 3.96, HBA 7, HBD 0, PSA 57.34, QED 0.42
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1
InChIKey: KIGVQMGPVYXDTO-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 412.43, ALogP 2.08, HBA 9, HBD 2, PSA 120.26, QED 0.59
Compound (SMILES): Cc1cc(C)nc(NC2=NC(=O)CC(C(=O)O)N2CCc2c[nH]c3ccccc23)n1
InChIKey: HETGDFGOWMPMCK-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 406.45, ALogP 2.27, HBA 6, HBD 3, PSA 123.57, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3)cc1
InChIKey: UVDHTEQPICBLSZ-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 462.64, ALogP 3.41, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: CHAPIRCUZQCLRS-ZHACJKMWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.42, ALogP 3.54, HBA 6, HBD 1, PSA 83.09, QED 0.55
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: PCERHGFNDISAHN-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.96, ALogP 4.38, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: CMUVYAORHDUZBC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.41, ALogP 4.02, HBA 9, HBD 1, PSA 112.82, QED 0.37
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/C(=O)O)cc1OC
InChIKey: JPUUXDFBHSYRHR-AATRIKPKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.29, ALogP 1, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): CCOC(=O)C1SC2(C(F)(F)F)CC1(O)c1c(C)cc(C)nc1O2
InChIKey: XECIQQVBKABCHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.36, ALogP 2.61, HBA 6, HBD 1, PSA 68.65, QED 0.81
Compound (SMILES): CCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccc(Cl)cc1
InChIKey: AKUCVYTVVSADSE-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 351.75, ALogP 1.85, HBA 6, HBD 2, PSA 119.16, QED 0.64
Compound (SMILES): COc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(C)C
InChIKey: KIZCUQIXKCMOJL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 447.51, ALogP 1.76, HBA 7, HBD 2, PSA 119.64, QED 0.54
Compound (SMILES): O=C(CCCN1C(=O)CCC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OMMFBWZIYLNSDR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.74, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C)oc1ccccc12
InChIKey: WYGFEXBHQWJYPO-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 464.57, ALogP 5.11, HBA 8, HBD 1, PSA 82.18, QED 0.34
Compound (SMILES): O/C(=C\c1nc2ccccc2[nH]1)c1cccs1
InChIKey: SJRMITVDOIROSD-FLIBITNWSA-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 242.3, ALogP 3.68, HBA 3, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1
InChIKey: GSHQVSSRWZSJNO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.4, ALogP 1.82, HBA 5, HBD 4, PSA 124.18, QED 0.55
Compound (SMILES): CN=C(S)N1CCN(c2ccccn2)CC1
InChIKey: BXUVFXRKIAQWMJ-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 236.34, ALogP 1.12, HBA 3, HBD 1, PSA 31.73, QED 0.45
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2)SC(=S)N1CCC(=O)N1CCCCC1CCO
InChIKey: GWEWAQGVYLCCIX-LGMDPLHJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439, ALogP 3.69, HBA 5, HBD 1, PSA 60.85, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)C2=C(C(=O)O)CCCC2)cc1Br
InChIKey: RZIPLJIXGIMRRZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.2, ALogP 3.65, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C)cc3)nn2c1O
InChIKey: RPUPDUJVUKDQTI-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 325.37, ALogP 2.82, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): CC(=O)OCn1ncc(N2CCOCC2)c(Br)c1=O
InChIKey: ICKBKARYVKMFFT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.15, ALogP 0.36, HBA 7, HBD 0, PSA 73.66, QED 0.74
Compound (SMILES): COc1ccccc1Oc1nc(-c2ccccc2)cc(C)c1S(C)(=O)=O
InChIKey: SWZODCNDDZTFCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.44, ALogP 4.26, HBA 5, HBD 0, PSA 65.49, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(NC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZAOIMPCCFHBFJW-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 421.95, ALogP 4, HBA 4, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): CCC1CCCCN1C(=O)CCc1nnc(C2CCCCC2)o1
InChIKey: FJWRCWMFWTUTIX-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 = 3981071.7 nM (pChEMBL 2.4000000953674316)
Descriptors: MW 319.45, ALogP 3.84, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4C)n3C)cs2)cc1
InChIKey: VDWIGFDXDXDOMU-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 407.57, ALogP 5.59, HBA 7, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): CC(C)CN1C(=O)C(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O
InChIKey: HBYKIJMXRFWIDY-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 385.46, ALogP 1.91, HBA 4, HBD 0, PSA 78, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)cc1C
InChIKey: IARLLSRCUYMHIM-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 340.38, ALogP 3.36, HBA 3, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCCCn1ccnc1
InChIKey: SVIXFUNJZQCCNZ-XNTDXEJSSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.37, ALogP 1.16, HBA 6, HBD 2, PSA 96.33, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C
InChIKey: YSVSEQZDPUQCGF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.31, ALogP 3.55, HBA 3, HBD 2, PSA 55.29, QED 0.9
Compound (SMILES): Cc1ccc2c(C)ccc(O)c2n1
InChIKey: GQUFSGXAEOXQJC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 173.21, ALogP 2.56, HBA 2, HBD 1, PSA 33.12, QED 0.66
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Br)cc3)cc21
InChIKey: KCDSYDLILNPBCN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.38, ALogP 1.64, HBA 8, HBD 1, PSA 102.64, QED 0.54
Compound (SMILES): CC(C)C(=O)Nc1ccc(N2CCN(C)CC2)c(F)c1
InChIKey: STOUJZDQTZBKLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.36, ALogP 2.17, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCOc1cc2sc(N3CCC(C(=O)NCCCN4CCCC4=O)CC3)nc2cc1Br
InChIKey: DXNFKGBXTRQAHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 509.47, ALogP 3.8, HBA 6, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: URHXQFTZBAMARP-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 473.53, ALogP 2.66, HBA 5, HBD 2, PSA 108.72, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Oc1ccccc1N1CCOCC1
InChIKey: WQXQSHGFROXCRH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.34, ALogP 4.15, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): CN(CCCC1CCCC1)C(=O)CCc1nnc(-c2ccccc2)o1
InChIKey: MQYDSPYKLDOSPB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.46, ALogP 4.1, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CC(C)CC(COCc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIKey: NTGDSKCDQTYNBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 521.54, ALogP 4.92, HBA 5, HBD 0, PSA 92.99, QED 0.35
Compound (SMILES): O=C(CCSc1ccccc1)Nc1nc2c(s1)CCCC2
InChIKey: MBTSMXJHGXMQRC-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 318.47, ALogP 4.14, HBA 4, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1
InChIKey: YBOMSOYDNVKDBA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 252.32, ALogP 2.97, HBA 4, HBD 0, PSA 43.08, QED 0.7
Compound (SMILES): CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2c(F)cccc2s1.Cl
InChIKey: QGLWTYCJIZFNOL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.49, ALogP 4.8, HBA 4, HBD 0, PSA 36.44, QED 0.49
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: IIJUBCWSEWHWRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.5, ALogP 2.92, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): Cc1cc2nc(CCN3CCOCC3)n(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2cc1C
InChIKey: BMQZVVNWOMHPAM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.62, ALogP 4.06, HBA 6, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: AUBLWFUJQVGVKS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.44, ALogP 2.45, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): CCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C
InChIKey: CZJXTXKFZSIAGZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.39, ALogP 3.28, HBA 4, HBD 0, PSA 53.76, QED 0.8
Compound (SMILES): O=C1CC(NCc2ccc(F)cc2)C(=O)N1c1ccccc1
InChIKey: OAGXPHPNDYSICI-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 298.32, ALogP 2.25, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCOC(=O)c1c(SC)nc2c(Cl)cccc2c1O
InChIKey: FUHCWWJRHFFHAN-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 297.76, ALogP 3.49, HBA 5, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: SREITWSGXSNLBY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): CC1=C(C)CC(C(=O)NCCc2ccccc2)C(C(=O)O)C1
InChIKey: JSSJOPLRIITHQE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.39, ALogP 2.79, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=S(=O)(NCc1ccncc1)c1ccccc1
InChIKey: MDHWZWLXNDRYAO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.31, ALogP 1.56, HBA 3, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cnc2ccccc2c1)NCC1CCCO1
InChIKey: BASMIAHMJLKDFL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 489.51, ALogP 2.36, HBA 8, HBD 1, PSA 115.13, QED 0.4
Compound (SMILES): Clc1cccc(Cl)c1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIKey: MVINPAUTMDZABP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.25, ALogP 4.18, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1
InChIKey: LLULKRMYCBPOAJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.51, ALogP 3.44, HBA 7, HBD 1, PSA 135.92, QED 0.32
Compound (SMILES): Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)cc1
InChIKey: VPARCDQQAQRNAS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.56, ALogP 2.77, HBA 4, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): O=S1(=O)CC(O)C(N2CCC(c3ccccc3)CC2)C1
InChIKey: VIFMKLYRCXCLCL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.4, ALogP 1.02, HBA 4, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): O=C(COc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1
InChIKey: DSIGERPHEMPZEN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.37, ALogP 4.2, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCCCCn1c(SCC#N)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIKey: RRDNWMGCGVUOSV-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 414.53, ALogP 3.11, HBA 7, HBD 1, PSA 97.01, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: XHHFJENFHGZGSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.54, ALogP 5.35, HBA 5, HBD 3, PSA 113.08, QED 0.34
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2nc3ncccn3c2C)c1
InChIKey: JIOKYSCECFYDKL-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 443.89, ALogP 5.57, HBA 6, HBD 1, PSA 85.32, QED 0.39
Compound (SMILES): Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1
InChIKey: VWRSRYLDQQLFLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.87, ALogP 3.83, HBA 5, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CC12CCC(C(=O)N(c3cccc(Cl)c3)C1=O)C2(C)C
InChIKey: BSLFYRWGMQUGPF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.78, ALogP 3.66, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CCOc1cc(/C=C(\C#N)c2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O
InChIKey: ZITLAWHNEGZRAG-NTEUORMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 5, HBA 7, HBD 2, PSA 95.24, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N
InChIKey: BZYRDOZLLGWMEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.26, ALogP 2.01, HBA 6, HBD 2, PSA 100.59, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)Cc2ccccc2)c2ccccc2n1
InChIKey: JQTXPKJQHBHFPF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.34, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC(C)NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2ccccc21
InChIKey: GKUFBYGGTIEVQJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.54, ALogP 3.06, HBA 5, HBD 1, PSA 67.23, QED 0.77
Compound (SMILES): CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2OC)CC1
InChIKey: JOYRZWJVSOBLTR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 1.89, HBA 6, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): Cc1sc2ncnc(N(C)Cc3ccco3)c2c1C
InChIKey: APPBTSOQHQFHRD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 273.36, ALogP 3.54, HBA 5, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): Clc1cccc2c1CCN(Cc1nc(-c3cnccn3)no1)C2
InChIKey: WXHCWYBXXCSINP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.77, ALogP 2.74, HBA 6, HBD 0, PSA 67.94, QED 0.74
Compound (SMILES): Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCC2CCCO2)c1
InChIKey: XFTHKQFQGUFWMT-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 431.52, ALogP 1.46, HBA 7, HBD 3, PSA 140.64, QED 0.61
Compound (SMILES): NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1
InChIKey: PEQSWWQMTCJCFW-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 369.41, ALogP 0.88, HBA 8, HBD 3, PSA 141.81, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)c1cc(Br)ccc1O
InChIKey: SKKNGENANNQMRG-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 301.18, ALogP 1.84, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC2(C)CCl)cc1
InChIKey: WEBFWKRVIFRTOY-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 259.76, ALogP 2, HBA 2, HBD 0, PSA 37.15, QED 0.62
Compound (SMILES): COc1ccc(CCC(=O)NC(C)C)cc1
InChIKey: XEQNFQJPYDZROA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.3, ALogP 2.15, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIKey: DRDRZVLQHBFMSV-MDZDMXLPSA-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 437.51, ALogP 3.7, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CCOc1ccccc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O
InChIKey: ZPLBBQLWYAVKCT-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 356.81, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): ClC1=C(Cl)C(Cl)=C(Cl)C1=C/C=C/c1ccccc1
InChIKey: RKERNVBCOIOPFR-QPJJXVBHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.03, ALogP 6.02, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1
InChIKey: ZLCSMMHXNOYSDE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.37, ALogP 1.56, HBA 7, HBD 2, PSA 111.65, QED 0.69
Compound (SMILES): C#CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIKey: NGQKVRMZOGAQOP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.4, ALogP 2.72, HBA 6, HBD 0, PSA 60.67, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)SC(Nc2ccc(Cl)cc2)C1=O
InChIKey: UBFLNEIKRUVVTP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.72, ALogP 1.86, HBA 5, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)c1ccc(F)cc1F
InChIKey: WMHPZOCKZXSHOP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.26, ALogP 1.36, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): O=c1cc(COn2nnc3ccc(C(F)(F)F)cc32)nc2sccn12
InChIKey: MSPOVWMHTRPJPW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.31, ALogP 2.15, HBA 8, HBD 0, PSA 74.31, QED 0.55
Compound (SMILES): COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc(C(=O)OC)c1
InChIKey: DXZCEUADEZEFOT-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 453.45, ALogP 1.23, HBA 7, HBD 2, PSA 131.11, QED 0.63