lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O
InChIKey: FQJJAFNVQHTDEM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 2.26, HBA 5, HBD 1, PSA 73.36, QED 0.91
Compound (SMILES): Oc1ccccc1C1=NN(c2ccccc2)C(c2ccc(F)cc2)C1
InChIKey: AZFVNSILTBVJIL-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 332.38, ALogP 4.89, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCCO2
InChIKey: BIGVZDITODCFDO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 444.44, ALogP 2.64, HBA 8, HBD 2, PSA 115.58, QED 0.53
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2C)cc1
InChIKey: HWZFOAYPZTXCFY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.93, ALogP 3.61, HBA 4, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)C1CCCCC1
InChIKey: HWCGAGJTHGBAIA-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 355.46, ALogP 3.7, HBA 5, HBD 0, PSA 54.68, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(N)ccc2N2CCOCC2)cc1
InChIKey: LCUPRWOAVPUCBB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.44, ALogP 1.91, HBA 6, HBD 2, PSA 93.89, QED 0.79
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccc(Br)cc1)CS2.[Br-]
InChIKey: NGAQLYMAHIXZGP-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.27, ALogP 3.59, HBA 3, HBD 0, PSA 21.17, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(c2ccc(O)cc2)CC1c1ccco1
InChIKey: GBUPKLLUSNBVDI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.41, ALogP 3.53, HBA 5, HBD 1, PSA 83.11, QED 0.76
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: KJEYAOZNGAUXIG-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 488.45, ALogP 2.76, HBA 4, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c(C)c1
InChIKey: LYTQAQGSAFPSPH-JXAWBTAJSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 434.55, ALogP 5.36, HBA 8, HBD 3, PSA 110.51, QED 0.21
Compound (SMILES): CC1CC(C)CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)C1
InChIKey: XCDSCWAYQOCMPY-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.49, ALogP 3.67, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): O=C(CSCCO)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: VRJUSEYCLSHENF-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 313.73, ALogP 3.02, HBA 3, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(SCc3ccc(C#N)cc3)n21
InChIKey: BPIVLJUIHNSFSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.46, ALogP 4.4, HBA 5, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): O=C(c1ccccc1Br)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: LWOBDRMIPXCQFF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.32, ALogP 4.58, HBA 5, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): CNC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIKey: ZAACCEGSOUDDOV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.36, ALogP 1.35, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC(C)C3)cc1
InChIKey: VDCHPLSPMDXGPN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.49, ALogP 3.59, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1
InChIKey: PMSVKFWEFOGZDO-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 302.25, ALogP 2.48, HBA 3, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CN1CCN(C(=S)NC(=O)/C=C/c2ccccc2)CC1
InChIKey: VGAINTZYXYPGQC-BQYQJAHWSA-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 289.4, ALogP 1.35, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: FFLZGCYTMSAOLN-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 356.39, ALogP 4.82, HBA 5, HBD 1, PSA 80.95, QED 0.41
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: VCTYMYPBWQJITJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.5, ALogP 3.05, HBA 5, HBD 0, PSA 54.78, QED 0.59
Compound (SMILES): O=C1CCCC2=C1C(c1cccs1)Nc1ccc3ncccc3c12
InChIKey: JJTHTXHIRXGBTR-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 332.43, ALogP 4.97, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)Cn3c(NCCO)nc4ccccc43)c2C)cc1
InChIKey: RDMBKZXCAGHFKP-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 418.5, ALogP 3.74, HBA 7, HBD 2, PSA 81.31, QED 0.43
Compound (SMILES): O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCCCC1
InChIKey: IUZDKDFILILOLL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.79, ALogP 4.09, HBA 4, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(C)c3c2OC(C)(C)C3)c1
InChIKey: UJIQPZJUMZYWBJ-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 331.44, ALogP 3.82, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CNc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)[N+]=2[O-]
InChIKey: BXXDFMGAIGQBSJ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.3, ALogP 0.92, HBA 5, HBD 1, PSA 93.6, QED 0.38
Compound (SMILES): CC(C)c1n[nH]c(SCC(=O)NC(=O)NC(C)(C)C)n1
InChIKey: CCQGSTBZEUFTMP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.4, ALogP 1.64, HBA 5, HBD 3, PSA 99.77, QED 0.73
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: IXBSEHDKONLMGO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.82, ALogP 4.74, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1
InChIKey: AYXMIAGJYPLPOL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.33, ALogP 3.02, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: TXBRNARDBRBXFY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.52, ALogP 2.03, HBA 7, HBD 1, PSA 113.09, QED 0.71
Compound (SMILES): COc1ccc(NC(S)=NCCCc2ccccc2)cc1
InChIKey: XMZWWHFSZISQEY-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.43, ALogP 4.03, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc2c(=O)n3ccccc3nc21
InChIKey: OPHQTJVEIIRCRW-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 405.41, ALogP 1.38, HBA 7, HBD 0, PSA 93.06, QED 0.5
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN=C1SCc1cccnc1
InChIKey: JJKPITCXQMAOAC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.24, ALogP 3.18, HBA 5, HBD 0, PSA 58.7, QED 0.84
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccco1
InChIKey: QWWLKDHKBJHNSI-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.34, ALogP 2.95, HBA 6, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): CCCN1CCC(=NNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1
InChIKey: ZEFBGBNUVPLUCI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.53, ALogP 2.9, HBA 7, HBD 1, PSA 108.15, QED 0.49
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: QSJHPXREXIYYRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.82, ALogP 3.55, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)c2sccc2C)n(-c2nc3ccccc3[nH]2)n1
InChIKey: NQBSROWIFNQTPN-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 337.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): N#Cc1cc2ccccc2nc1SCc1cccnc1
InChIKey: DMXJTVGIGUQZTR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.35, ALogP 3.79, HBA 4, HBD 0, PSA 49.57, QED 0.68
Compound (SMILES): CS(=O)(=O)N(CC(=O)O)c1cc(Cl)cc(Cl)c1
InChIKey: SRXPRUUCKNVAKT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.15, ALogP 1.84, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NCc2ccco2)cc1OC
InChIKey: XJLXVDMYIYRPOD-LFIBNONCSA-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 412.47, ALogP 3.45, HBA 6, HBD 2, PSA 89.8, QED 0.55
Compound (SMILES): COCCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2
InChIKey: KGGZNUKHWZHJLK-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 309.39, ALogP 1.91, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O
InChIKey: LCVNFUOIXPMOHT-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 267.67, ALogP 2.83, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): COc1ccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)cc1
InChIKey: TZJRSNGMBBXGAJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.42, ALogP 3.52, HBA 7, HBD 0, PSA 86.92, QED 0.63
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CN3CCC(C(N)=O)CC3)n2)cc1
InChIKey: PFKDSPVFXYIXHJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 2.25, HBA 5, HBD 2, PSA 88.32, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-]
InChIKey: DMOKNIISTHCWCX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.38, ALogP 2.74, HBA 7, HBD 1, PSA 149.52, QED 0.59
Compound (SMILES): NNC(=O)c1cccc(COc2ccccc2Br)c1
InChIKey: JSXKLQRJLWUDJY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.17, ALogP 2.63, HBA 3, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccccc1
InChIKey: ATYVZTGIQBANCN-QBFSEMIESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.32, ALogP 4.84, HBA 2, HBD 0, PSA 30.21, QED 0.5
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCCc1ccccc1
InChIKey: FDMCZUYVKYAQPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.45, ALogP 2.73, HBA 6, HBD 2, PSA 97.12, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)c2cc3ccccc3c(=O)o2)n1
InChIKey: LOPSUSJXRRNBEB-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 280.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)c3cccc1c23
InChIKey: YNKSOXHOZIFYAN-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 330.41, ALogP 2.97, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1
InChIKey: CHJMKMWKOIAUOC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.52, ALogP 2.3, HBA 5, HBD 1, PSA 82.19, QED 0.81
Compound (SMILES): CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1ccco1
InChIKey: RNUXHARLAQJRCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.44, ALogP 3.39, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)CCO3)c1
InChIKey: SRQWIJVZGDNVNV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.34, ALogP 2.13, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COCc1n[nH]c2c1C(c1ccccc1Cl)C(C#N)=C(N)O2
InChIKey: OSKDFQDSWMKPLL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.75, ALogP 2.43, HBA 5, HBD 2, PSA 96.95, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)cc3C)CC2)c(C)c1
InChIKey: RTJDFEULLVVMTR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.6, ALogP 2.41, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)N=C3SC(C)C(=O)N32)ccc1OC(C)=O
InChIKey: RKLCHDKVXVPIBY-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 418.47, ALogP 2.83, HBA 8, HBD 0, PSA 94.5, QED 0.54
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)C(C(=O)NCC2CCCO2)c2cccs2)c1N
InChIKey: WYRCROUQTLNMEU-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 520.04, ALogP 3.22, HBA 8, HBD 3, PSA 140.64, QED 0.42
Compound (SMILES): O=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: TXACISHFEZVCGF-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 500.98, ALogP 2.57, HBA 8, HBD 1, PSA 119.08, QED 0.41
Compound (SMILES): CC(=O)NCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: PLZSOVNDISHIRD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 2.01, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: LWBATRLALCZNBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.54, ALogP 3.89, HBA 5, HBD 0, PSA 49.33, QED 0.6
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)C3COc4ccccc4O3)ccc21
InChIKey: UTADGGLIHPQPNU-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 324.29, ALogP 1.35, HBA 5, HBD 2, PSA 93.73, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccccc2)o1
InChIKey: YCRBGXFZEKYGKD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.51, ALogP 4.6, HBA 6, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): Cn1cnnc1Sc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: PVHHKNYFQPGGSN-KRXBUXKQSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 382.4, ALogP 3.48, HBA 8, HBD 1, PSA 111.15, QED 0.3
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3c[nH]c4ccccc34)C(=N)N21
InChIKey: ADZPLXUPUDDODL-ZHFXUQJZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.42, ALogP 1.79, HBA 6, HBD 2, PSA 118.81, QED 0.58
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC
InChIKey: CKIJNYULGRTUOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.52, ALogP 2.7, HBA 9, HBD 2, PSA 102.06, QED 0.45
Compound (SMILES): CCCCN1CCc2nc(S)nc(O)c2C1
InChIKey: PFVFVDWQRIMZSF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 239.34, ALogP 1.63, HBA 5, HBD 2, PSA 49.25, QED 0.62
Compound (SMILES): CCN(CC)c1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: KQGLFHXAVFFSFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.86, HBA 5, HBD 1, PSA 58.48, QED 0.77
Compound (SMILES): COc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: PABUNSIZYRXUNI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.33, ALogP 3.37, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1.O=C(O)C(=O)O
InChIKey: BZMSEJDBCMHGFB-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 436.64, ALogP 3.96, HBA 5, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): NNC(=O)c1[nH]c(-c2ccccc2)cc1-c1ccccc1
InChIKey: WBWDOOBDYREQEJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.33, ALogP 2.95, HBA 2, HBD 3, PSA 70.91, QED 0.39
Compound (SMILES): Cc1cc(N(C)C)cc(C)[n+]1[O-]
InChIKey: DTQNFXAUQKZMPR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 166.22, ALogP 1, HBA 2, HBD 0, PSA 30.18, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1
InChIKey: CKNSYPMYJIIGLO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.4, ALogP 3.01, HBA 5, HBD 3, PSA 83.12, QED 0.71
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccccc12
InChIKey: USYRQXDHKXGTCK-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 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccnc(C(C)(C)C)c1
InChIKey: BDAXFJGQSUONGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.4, ALogP 3.97, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCCCc1nc2ccccc2c(N)c1CCC.O=C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: OIWKCAYWWGIKFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.93
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C23C(=O)N(C)c2ccccc23)o1
InChIKey: FKCWFVMXFQMODM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 2.02, HBA 7, HBD 1, PSA 103.53, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C(=O)NC2CCCCC2C)SCCO1
InChIKey: JENLIBKCQPUVSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.51, ALogP 3.93, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ALRDNAJHXXHHEE-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 498.66, ALogP 4.89, HBA 9, HBD 0, PSA 75.86, QED 0.33
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccc(Cl)cc2)=C(O)C(=O)N1c1ccccc1
InChIKey: JAYBTYFNAXCBKH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CCc1csc(CCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1
InChIKey: GBTCGOQWGKTOJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.52, ALogP 2.98, HBA 4, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=S)N3CCN(Cc4ccccc4)CC3)cc12
InChIKey: IEDHLQKLMLOOKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.64, ALogP 3.89, HBA 5, HBD 1, PSA 43.87, QED 0.59
Compound (SMILES): CCc1ccc2c(CN3CCC(C(=O)OC)CC3)cc(=O)oc2c1
InChIKey: UZLNYFOZDNXGIB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.4, ALogP 2.74, HBA 5, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): CCC(C)[C@H](NC(=O)NC1CC1)C(=O)O
InChIKey: XTXIXRPBLQPNPR-XDKWHASVSA-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 214.26, ALogP 0.95, HBA 2, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): Brc1ccccc1OCCCN1CCCC1.O=C(O)C(=O)O
InChIKey: MDVJIVVTMRTEMH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.2, ALogP 3.31, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2ccccc12)N1CCc2ccccc2C1
InChIKey: NTUMBELBAQEIRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.5, ALogP 4.18, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): CC(C)C(=O)c1cc2c(cc1NC(=O)Nc1cccc3ccccc13)OCCO2
InChIKey: BPCRKAHIPBGMHX-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 390.44, ALogP 5.09, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2ccco2)cc1
InChIKey: URIMBPRWYMRQMN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.41, ALogP 3.24, HBA 4, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): Fc1ccc(-c2n[nH]cc2CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: DIRHJRWJLBCERZ-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 354.4, ALogP 3.68, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: URCWAYPWBTUUJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 3.98, HBA 4, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): CCn1cnc2c1c(=O)n(Cc1ccc(C(=O)OC)cc1)c(=O)n2Cc1ccccc1
InChIKey: MIROZYOTYCUVIZ-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 418.45, ALogP 2.26, HBA 8, HBD 0, PSA 88.12, QED 0.45
Compound (SMILES): COc1ccc(-n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1
InChIKey: JREVTXZNJDBREG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.44, ALogP 3.83, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): N=C(NOC(=O)CCCc1ccccc1)c1ccccc1
InChIKey: ZEVOCZHOUHWUAT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 282.34, ALogP 3.08, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCOC(=O)c1cnn(-c2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)c1N
InChIKey: IBZUZSMVGJBYIC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 466.55, ALogP 4.55, HBA 8, HBD 1, PSA 100.33, QED 0.37
Compound (SMILES): CCCCCCN1C(=O)NC(=O)/C(=C(\C)NC)C1=O
InChIKey: WWMZRLGWXMRVDL-KTKRTIGZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.33, ALogP 1.14, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1cc(NC(=O)c2ccccc2Cl)c2ncccc2c1
InChIKey: BAVKFZHBWCVKJX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.76, ALogP 4.15, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1C
InChIKey: ATPDYBBWPXJZRM-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 392.43, ALogP 2.27, HBA 9, HBD 1, PSA 99.88, QED 0.45