lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)no1
InChIKey: ZPKACMNZWLAVPH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.32, ALogP 3.96, HBA 6, HBD 1, PSA 85.32, QED 0.58
Compound (SMILES): N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2
InChIKey: URRMPWMUUOMBLF-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 395.51, ALogP 3.81, HBA 7, HBD 1, PSA 83.6, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc32)cc1
InChIKey: MCQGUUXUHCSZSE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.56, ALogP 3.71, HBA 6, HBD 2, PSA 107.08, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: PRELNDLEHGZOCA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.62, ALogP 3.57, HBA 7, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)NCCc2ccccc2)c(C#N)c1-c1cccs1
InChIKey: SJUCPKDGHIEMPP-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 419.54, ALogP 3.59, HBA 7, HBD 2, PSA 115.59, QED 0.57
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccc2ncccc12
InChIKey: QDVKWSZNLMNYSB-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 361.18, ALogP 4.49, HBA 3, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIKey: YAMAWEHHRSSRNW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.51, ALogP 4.23, HBA 7, HBD 1, PSA 67.98, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NC2CC2)cc1)N1CCOCC1
InChIKey: KQDWJVTZPYKNEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.46, ALogP 1.16, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): Oc1ccc(N=Nc2ccccc2-c2nn[nH]n2)c(O)c1
InChIKey: SRUNSHZEEZKOTP-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 282.26, ALogP 2.69, HBA 7, HBD 3, PSA 119.64, QED 0.64
Compound (SMILES): C[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCC1.[I-]
InChIKey: CIXAWHMSQKFPLZ-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 4937 nM (pChEMBL 5.309999942779541)
Descriptors: MW 310.5, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: SARHDPBKBASXBI-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 404.51, ALogP 5.36, HBA 3, HBD 2, PSA 71.19, QED 0.54
Compound (SMILES): Cc1cc(C)cc(OCC(=O)ON=C(N)c2ccccn2)c1
InChIKey: YKNKGVFHELIFEL-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 299.33, ALogP 1.94, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccc(F)cc1
InChIKey: OCQPLQXYVHFSCL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.45, ALogP 5.88, HBA 3, HBD 0, PSA 46.59, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccc(OC)cc23)cc1
InChIKey: VUFIYALZHDLLHI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.39, ALogP 2.68, HBA 5, HBD 3, PSA 117.72, QED 0.61
Compound (SMILES): CCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)Cc1nc(O)c2ccccc2n1
InChIKey: BOJNFYHEDKCWKP-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 415.48, ALogP 1.44, HBA 7, HBD 3, PSA 138.51, QED 0.53
Compound (SMILES): COCC(C)NC(=O)c1noc2c1CCc1cc(OC)ccc1-2
InChIKey: VWZJDSZNSVLIET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 2.21, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): CCn1c2ccccc2c2cc(C3N=C(N)Nc4nc5ccccc5n43)ccc21
InChIKey: AWIDHKDTBUAXSO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.46, ALogP 4.45, HBA 6, HBD 2, PSA 73.16, QED 0.48
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3n(CC(=O)c3ccc(Br)cc3)c2=O)cc(OC)c1OC
InChIKey: XDMAZEMSWLQLSW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.36, ALogP 3.82, HBA 8, HBD 0, PSA 88.76, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1
InChIKey: YEQXEBIFBRVPKU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.2, ALogP 3.82, HBA 5, HBD 0, PSA 82.06, QED 0.53
Compound (SMILES): CCOc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: ZMUNDAVSDPQTNP-LFIBNONCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.41, ALogP 4.67, HBA 4, HBD 1, PSA 75.11, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1
InChIKey: FNFNFGHMBJQGJY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.87, ALogP 5.61, HBA 5, HBD 0, PSA 65.74, QED 0.32
Compound (SMILES): C[N+]1(CCC(=O)c2ccccc2)CCCCC1.[I-]
InChIKey: NZPWBPJHPUIHHQ-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.35, ALogP 2.89, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCNc1nc(NC(C)C)nc(ON=C(C)C)n1
InChIKey: XUTPCLFHCSYZQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.32, ALogP 1.9, HBA 7, HBD 2, PSA 84.32, QED 0.59
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1
InChIKey: MBSIFXRHXBOCTF-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 458.35, ALogP 3.62, HBA 7, HBD 1, PSA 107.88, QED 0.2
Compound (SMILES): COc1ccc(CCNC(=O)CCCOc2ccc(C)cc2)cc1OC
InChIKey: YPBRESBUVMWPDH-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 357.45, ALogP 3.53, HBA 4, HBD 1, PSA 56.79, QED 0.66
Compound (SMILES): CC(CN1CCNCC1)(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: FVMHRIIKBTULDQ-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 359.5, ALogP 1.79, HBA 4, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: LHMGEQVGSNBUHW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.59, ALogP 3.26, HBA 7, HBD 0, PSA 70.39, QED 0.58
Compound (SMILES): S=C(Nc1ccccc1)Nn1cnnc1
InChIKey: RZIFSZUVDCQREY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 219.27, ALogP 1.22, HBA 4, HBD 2, PSA 54.77, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCn2cccc2C1c1ccccc1
InChIKey: DENRWSQYMYDJBR-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 292.34, ALogP 3.33, HBA 3, HBD 0, PSA 38.38, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(C)c4ccccc34)CC2)cc1
InChIKey: ACVBHLHAZAVNTG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.51, ALogP 4.27, HBA 3, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc2ccccc2o1
InChIKey: OAHJSVILGDYQNU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.3, ALogP 2.25, HBA 7, HBD 1, PSA 94.05, QED 0.74
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCCc1ccccn1
InChIKey: RWWIGIQOPXSXJR-MDZDMXLPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.34, ALogP 2.46, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2ccc(OCC(=O)O)nn2)n1
InChIKey: KCEGCGXIYGXNJE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 248.24, ALogP 0.74, HBA 6, HBD 1, PSA 90.13, QED 0.86
Compound (SMILES): COc1ccccc1Nc1nc(-c2cccnc2)cs1
InChIKey: AYSWPQIEBWFLDZ-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 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c1
InChIKey: ZGGTWLYUHRIHDZ-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 416.47, ALogP 3.51, HBA 4, HBD 0, PSA 70.83, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3cc(C)cc(C)c3)c2c1
InChIKey: RHVFWXUHTIXPGF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.52, ALogP 5.04, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): CNc1cc(CSC)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: SENQIAANEOEPOQ-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 360.34, ALogP 4.98, HBA 5, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: LUXASBNHNAQRQV-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 430.53, ALogP 2.39, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: LDIHFJPZWBYWJD-ZROIWOOFSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  102 nM (pChEMBL 6.991000175476074)
Descriptors: MW 416.51, ALogP 4.23, HBA 7, HBD 1, PSA 83.64, QED 0.49
Compound (SMILES): CSc1cnc2c(=O)n(C)c(=O)[nH]c2n1
InChIKey: PTEAPTVLKOPGAP-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 224.25, ALogP -0.26, HBA 6, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): CSc1nc(Sc2cccc(Cl)c2)c2ccccc2n1
InChIKey: CJBCUIUYEITPFF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.85, ALogP 5.16, HBA 4, HBD 0, PSA 25.78, QED 0.38
Compound (SMILES): COc1ccc(C)cc1NCc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12
InChIKey: XOQRSDWVQPZYRG-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 387.44, ALogP 5.09, HBA 5, HBD 2, PSA 71.7, QED 0.47
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: CJRZBPSFBLMLGA-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 390.4, ALogP 3.37, HBA 5, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCCCCC3)no2)c(Cl)c1
InChIKey: DATSTMXNPUOYCT-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 364.83, ALogP 3.93, HBA 5, HBD 0, PSA 64.8, QED 0.8
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: OGMORJZWMGMBFU-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 303.31, ALogP 2.06, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)Nc2nncs2)cc1
InChIKey: WDWAIMPPHCHMRR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.47, ALogP 2.03, HBA 6, HBD 1, PSA 92.26, QED 0.89
Compound (SMILES): Cc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1
InChIKey: HKDCIZIPUQLJRR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 1.57, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCCCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21
InChIKey: TUJSIWYQTWABJQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.41, ALogP 3.5, HBA 4, HBD 1, PSA 70.75, QED 0.82
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2cc(CC)c(O)cc2O)c1-c1cscn1
InChIKey: BJXGLZGNUYSXKZ-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 359.41, ALogP 3.35, HBA 7, HBD 3, PSA 108.33, QED 0.6
Compound (SMILES): CCCN(Cc1ccccc1)C(S)=Nc1ccc(C(C)=O)cc1
InChIKey: BAQJEWUWFZYGBK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.47, ALogP 4.72, HBA 2, HBD 1, PSA 32.67, QED 0.36
Compound (SMILES): O=C1C2CCCN2C(c2ccccc2)N1c1ccc(Cl)cc1
InChIKey: XVUBHBUDXQCYBM-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 312.8, ALogP 3.85, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: WYXJIZQQZBKFTN-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 303.35, ALogP 1.29, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIKey: CYJYOLWIHVNJIC-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 433.92, ALogP 2.65, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1ccc(-n2c(CN3CCN(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIKey: GWQMSUVFDKOZEE-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 515.57, ALogP 3.63, HBA 9, HBD 0, PSA 102.97, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC2=NN=C(c3ccccc3)CS2)c1
InChIKey: UFPHXUQCIIVPOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.49, ALogP 2.86, HBA 6, HBD 1, PSA 74.13, QED 0.89
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1
InChIKey: DOOJZMMXFDOAGA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.57, ALogP 3.74, HBA 9, HBD 1, PSA 91.68, QED 0.4
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1
InChIKey: DEKNEAMJHDOKMU-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 488.54, ALogP 3.5, HBA 6, HBD 2, PSA 109.86, QED 0.48
Compound (SMILES): O=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: IROHYSBAGQBXQO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.54, ALogP 3.15, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1cccs1
InChIKey: JFEOYIPIPPRBAX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 258.35, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): N#Cc1cc2c(nc1SCC(O)CS(=O)(=O)Cc1ccccc1)CCCC2
InChIKey: JYUZEZGEGIZZEK-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 402.54, ALogP 2.9, HBA 6, HBD 1, PSA 91.05, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: NFPJVFULVVBNGA-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 418.45, ALogP 4.24, HBA 6, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): CCc1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIKey: QPABWFXAUUGNCE-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 263.41, ALogP 2.19, HBA 2, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): COc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: ZQLQTFWSMINSMH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.44, ALogP 4.43, HBA 8, HBD 1, PSA 65.5, QED 0.57
Compound (SMILES): Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cccnc2)c1C#N
InChIKey: ASNBMNXXSGDDJS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.38, ALogP 3.14, HBA 6, HBD 1, PSA 92.08, QED 0.87
Compound (SMILES): CCC(C)NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIKey: HAQWUGSSPOQVQW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.46, ALogP 1.89, HBA 4, HBD 1, PSA 83.55, QED 0.9
Compound (SMILES): Cc1sc2ncnc(N3CCN(c4ncccn4)CC3)c2c1C
InChIKey: BTJSGQQBWYPIRI-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.43, ALogP 2.42, HBA 7, HBD 0, PSA 58.04, QED 0.72
Compound (SMILES): O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIKey: JRNZEKJOUABUSM-IERDGZPVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.47, ALogP 2.15, HBA 7, HBD 1, PSA 98.44, QED 0.67
Compound (SMILES): COc1cccc(NC2=NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)S2)c1
InChIKey: ODBFWDNWDHNEBT-NVNXTCNLSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 371.37, ALogP 3.39, HBA 7, HBD 2, PSA 114.06, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1ccccc1Cl)C(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: PEJNRQWHPRYRLA-YXWRBFHGSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 539.34, ALogP 6.05, HBA 4, HBD 2, PSA 84.5, QED 0.36
Compound (SMILES): Cc1ccc(Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: RLUMPOKYAUXRGW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.31, ALogP 1.01, HBA 6, HBD 2, PSA 84.71, QED 0.74
Compound (SMILES): COc1cc(CNc2ccc3c(c2)OCCO3)ccc1OCC(N)=O
InChIKey: UUVVONYYZRSBLW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  40050 nM (pChEMBL 4.396999835968018)
Descriptors: MW 344.37, ALogP 1.94, HBA 6, HBD 2, PSA 92.04, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-]
InChIKey: PWKPCYIWPJJYRK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.46, ALogP 3.97, HBA 7, HBD 3, PSA 135.74, QED 0.28
Compound (SMILES): COc1cccc(=O)c2c(C)n(-c3cc(C)cc(C)c3)c(C)c12
InChIKey: DHHVRYYFVNHNCI-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 307.39, ALogP 4.23, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CC(Oc1ccc(Br)cc1)c1nc2c3ccccc3nc(S)n2n1
InChIKey: PBUIEOUONMVIBU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.29, ALogP 4.47, HBA 6, HBD 1, PSA 52.31, QED 0.41
Compound (SMILES): Cc1cccc(SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: WDWQRHMTFYQBOA-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 315.39, ALogP 3.5, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Oc1cc(-c2ccc(C3CCCCC3)cc2)[nH]n1
InChIKey: UPDLUMMMYBRYMJ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7701 nM (pChEMBL 5.110000133514404)
Descriptors: MW 242.32, ALogP 3.83, HBA 2, HBD 2, PSA 48.91, QED 0.84
Compound (SMILES): CC(=O)Nc1sc2c(c1CN1CCN(c3ccc(F)cc3)CC1)CCCC2
InChIKey: JYHAMVSBYCEZJP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.52, ALogP 4.05, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2
InChIKey: VPFPUMIAUREHAX-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 373.52, ALogP 6, HBA 5, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)c1C#N
InChIKey: ZDFZLNNZXKYIBG-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 397.46, ALogP 4.42, HBA 7, HBD 1, PSA 97.38, QED 0.66
Compound (SMILES): Oc1nc(SCC2CCCCO2)nc2ccccc12
InChIKey: MGMMFJAPCZMKRX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.36, ALogP 3, HBA 5, HBD 1, PSA 55.24, QED 0.69
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: KEONHHVQKZRWNO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.34, ALogP 3.45, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FYPIBCQXMUZHOH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.49, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: WTSUHPKKNKNDRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)c2ccc(OC)cc2)CC1.Cl
InChIKey: OTXZPDCYBYDTTP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.39, ALogP 2.04, HBA 5, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): Cc1cc(C(=O)OCCO)c(C#N)c(N)n1
InChIKey: FEBHONZGXNBALR-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 221.22, ALogP -0.01, HBA 6, HBD 2, PSA 109.23, QED 0.69
Compound (SMILES): CN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)O)C1=O
InChIKey: AMSAICQWZZDCEM-ZXCOBTLNSA-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 316.43, ALogP 1.34, HBA 6, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1
InChIKey: TZUHUXLWRVMCED-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.38, ALogP 3.08, HBA 6, HBD 1, PSA 69.68, QED 0.79