lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[n+]1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl.[Cl-]
InChIKey: RBMJOPYZPREUQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.6, ALogP 3.57, HBA 1, HBD 1, PSA 32.98, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2cccs2)c2sc3ncnn3c2O)CC1
InChIKey: SBHHTEODLJLNJA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.5, ALogP 2.7, HBA 9, HBD 1, PSA 87.11, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: JMVGYPUNGWGZML-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 89724.9 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.52, ALogP 4.69, HBA 6, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2)c1
InChIKey: WXMOLCXJASFOBR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 564.69, ALogP 3.49, HBA 8, HBD 2, PSA 126.29, QED 0.28
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCOCC3)cc2)cc1
InChIKey: JUTCYBCEQSMXJC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.49, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1
InChIKey: NIDKBNQBLXAVOC-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 343.77, ALogP 3.71, HBA 3, HBD 2, PSA 77.84, QED 0.89
Compound (SMILES): COC(=O)c1cc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c(C)o1
InChIKey: WQNRIWOMSAJQBC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.39, ALogP 3.86, HBA 6, HBD 0, PSA 78.88, QED 0.51
Compound (SMILES): COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1
InChIKey: LBCZSJPUOWSJJS-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 386.39, ALogP 4.6, HBA 6, HBD 0, PSA 64.8, QED 0.6
Compound (SMILES): Cc1ccc2c(C)nc(N=C(N)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: GZMKBMQRQHHQAN-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 400.42, ALogP 2.08, HBA 7, HBD 2, PSA 153.47, QED 0.29
Compound (SMILES): O=C1CCCC(=O)C1=NNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: DYKVUHQACFDAPI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.13, ALogP 4.1, HBA 4, HBD 1, PSA 58.53, QED 0.81
Compound (SMILES): O=C(O)CCn1cc(C2CC(c3ccccc3)=NN2c2ccccc2)c(-c2ccccc2)n1
InChIKey: KYLOMUHBOLWKEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.52, ALogP 5.38, HBA 5, HBD 1, PSA 70.72, QED 0.42
Compound (SMILES): Cc1ccc(CSCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1
InChIKey: DDFYAFXVSKTMKB-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 467.66, ALogP 4, HBA 7, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccncc2)cc1
InChIKey: MGRYIEKQCFTPFU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.35, ALogP 2.93, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): CCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3
InChIKey: ATAIBJUDATWZRR-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 279.37, ALogP 1.59, HBA 6, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): O=C(NCc1ccco1)c1cc2ccccc2c(=O)o1
InChIKey: SOWHDSHLRVTYCU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.26, ALogP 2.32, HBA 4, HBD 1, PSA 72.45, QED 0.79
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc3ncsc3c2)c1
InChIKey: ZYQBQDYCCBIFHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.52, ALogP 4.37, HBA 5, HBD 1, PSA 79.37, QED 0.52
Compound (SMILES): C=CCOC(=O)Nc1c(C(=O)OC)[nH]c2ccccc12
InChIKey: AOKUOIWXNSWNQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.28, ALogP 2.69, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): Cc1cc(N(C)C)c(C#N)c(NCc2ccccc2)n1
InChIKey: NKIDELMZCLMHBH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.35, ALogP 2.94, HBA 4, HBD 1, PSA 51.95, QED 0.92
Compound (SMILES): CCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIKey: QMEVGXAGIMYKNC-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 413.5, ALogP 3.25, HBA 7, HBD 1, PSA 112.21, QED 0.49
Compound (SMILES): O.O=c1c2sc3nc(N4CCOCC4)c4c(c3c2nnn1Cc1ccccc1)CCCC4
InChIKey: IREHITGXXVOPFA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.54, ALogP 3.16, HBA 8, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(SC)c2)c1
InChIKey: AKZQNZISVBWBTF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.36, ALogP 3.67, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2)c1cccc(C(F)(F)F)c1
InChIKey: QHNKUQYURLRWPG-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 355.38, ALogP 4.39, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCC1CCCO1
InChIKey: JXMPZNPFCBCSLN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.47, ALogP 2.32, HBA 7, HBD 2, PSA 93.21, QED 0.55
Compound (SMILES): O=C(NC(=S)Nn1cnnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: VMRIEJCROYDZRG-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 305.41, ALogP 1.44, HBA 5, HBD 2, PSA 71.84, QED 0.81
Compound (SMILES): CC1CN=C(c2cccn2Cc2ccc(F)cc2Cl)O1
InChIKey: CTPQCHNYZJFMBO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.74, ALogP 3.49, HBA 3, HBD 0, PSA 26.52, QED 0.85
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)c(Sc2ccccc2[N+](=O)[O-])c(=O)o1
InChIKey: JZZOZDSYDXLBSN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 373.34, ALogP 3.82, HBA 8, HBD 0, PSA 112.79, QED 0.38
Compound (SMILES): Cc1ccc(COc2coc(CO)cc2=O)cc1
InChIKey: UUGYSJYNNDNYTN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 246.26, ALogP 2.02, HBA 4, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): COc1ccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)cc1
InChIKey: BZEWGVPHLMFQLD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.4, ALogP 3.97, HBA 6, HBD 1, PSA 78.52, QED 0.53
Compound (SMILES): COc1cc(NC(=O)c2nccnc2N)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: GAZXGMJGICEKRL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.37, ALogP 3.59, HBA 6, HBD 3, PSA 119.23, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(NC(S)=NNC(=O)c3c(Cl)cnn3C)ccc12
InChIKey: RDPJONPMRORBLD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.84, ALogP 2.53, HBA 6, HBD 3, PSA 101.52, QED 0.21
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc2ccccc2c1
InChIKey: FKJFPVNMXOYFQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.19, ALogP 3.9, HBA 5, HBD 0, PSA 78.03, QED 0.39
Compound (SMILES): O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1C(F)(F)F)CCCC3
InChIKey: LXOMTAISWIVTKY-SDNWHVSQSA-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 414.38, ALogP 4.84, HBA 4, HBD 1, PSA 72.19, QED 0.65
Compound (SMILES): C=CCn1c(S)nnc1CCn1c2ccccc2c2ccccc21
InChIKey: SEGJYUDMAPFJDH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.45, ALogP 4.1, HBA 5, HBD 1, PSA 35.64, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1
InChIKey: IFNXTTSMUGZXCH-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 8836 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4)cnn23)cc1
InChIKey: GHNCJSSDMRVPFK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.42, ALogP 4.41, HBA 5, HBD 2, PSA 71.32, QED 0.57
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc(OC)c1OC
InChIKey: YBHTULMXAYTSDU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.53, ALogP 3.72, HBA 6, HBD 1, PSA 94.17, QED 0.57
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(O)c2sc(=S)n(-c3ccccc3)c2n1
InChIKey: NLZJUEXAGQYTKS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.53, ALogP 3.53, HBA 10, HBD 1, PSA 94.31, QED 0.2
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2Cl)c1C
InChIKey: BELLEZWZDDPWSF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.75, ALogP 3.98, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: VUPTWGBCLYTXFD-SOFGYWHQSA-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 252.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): O=C1OC(c2ccccc2)=NC12CC2c1ccc(Cl)cc1
InChIKey: ASJFWVSQCXWGOU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.74, ALogP 3.57, HBA 3, HBD 0, PSA 38.66, QED 0.79
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: QWUNEJRBNWSMST-QNGOZBTKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.5, ALogP 3.07, HBA 7, HBD 2, PSA 106.2, QED 0.31
Compound (SMILES): COc1cc(C(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc(OC)c1OC
InChIKey: FPJYOKUFYSNFMC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 1.83, HBA 7, HBD 1, PSA 76.16, QED 0.71
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12
InChIKey: ORGUXMMZOFNOMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.5, ALogP 4.06, HBA 3, HBD 3, PSA 66.38, QED 0.28
Compound (SMILES): CC(C)C1Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(S)n32)CO1
InChIKey: BIEBGNBKXUFUTG-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  29450 nM (pChEMBL 4.531000137329102)
Descriptors: MW 398.51, ALogP 3.48, HBA 8, HBD 1, PSA 61.42, QED 0.53
Compound (SMILES): CCOc1cc2[nH]c(=S)n(C3CC3)c(=O)c2cc1OCC
InChIKey: AQHJDAJEQILZOW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.39, ALogP 3.19, HBA 5, HBD 1, PSA 56.25, QED 0.86
Compound (SMILES): CCCc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cs1
InChIKey: DSHYXOLOHWUCCY-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 290.34, ALogP 3.86, HBA 4, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): c1ccc(Cn2cc(CSc3ccccc3)nn2)cc1
InChIKey: YMPDEXKLHUQFLY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.38, ALogP 3.62, HBA 4, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cc1ccc(NC2=NC(=O)C(CC(=O)NCc3ccccc3)S2)cc1C
InChIKey: YEWQCBSRSZZHQO-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 367.47, ALogP 3.42, HBA 4, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): N#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1
InChIKey: HWJXZNHNXCEGOP-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 322.82, ALogP 5.42, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc[nH]1
InChIKey: UESVKACFLFPBGT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.33, ALogP 2.47, HBA 4, HBD 2, PSA 91.9, QED 0.83
Compound (SMILES): COc1ccc(CCN2C(=O)C3C4CC(C5C(C(N)=O)=NOC45)C3C2=O)cc1OC
InChIKey: JBUXAZLOKUCNRU-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 413.43, ALogP 0.35, HBA 7, HBD 1, PSA 120.52, QED 0.67
Compound (SMILES): CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIKey: SMPUOPSPJOHYOK-SDNWHVSQSA-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 300.43, ALogP 3.76, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIKey: XBNHIEYGKYZDEG-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 418.42, ALogP 4.33, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1cccn2c(=O)c3ccccc3nc12
InChIKey: XEPPOJFMJQQUNP-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 461.95, ALogP 3.05, HBA 6, HBD 1, PSA 69.95, QED 0.46
Compound (SMILES): COc1ccc(C(=O)C(Cc2ccccc2)N(C)C)cc1
InChIKey: GJTFPWQGSDQBFO-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 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: PFFDCOWCLVDNOK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 352.28, ALogP 2.03, HBA 7, HBD 1, PSA 157.72, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccccc3c2C)nc1
InChIKey: ZGUGKFSCLHUHDE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.3, ALogP 3.7, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: PKTVGZCDARFICO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.52, ALogP 4.02, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CC1=NN(C(=O)c2ccc(C)cc2)C(O)(C(F)(F)OC(F)(F)F)C1
InChIKey: ZLQMFDPTJZFEAV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.26, ALogP 3.03, HBA 4, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): Cc1c(NC2(C#N)CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: DSUYJTVZVLAGKF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 3.12, HBA 5, HBD 1, PSA 62.75, QED 0.95
Compound (SMILES): Clc1nc(CN2CCCCC2)nc2sc3c(c12)CCC3
InChIKey: DOOBXNPTUKTSNY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.85, ALogP 3.82, HBA 4, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZTZSRMTVRCPQJT-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 371.48, ALogP 4.73, HBA 4, HBD 1, PSA 63.24, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NCCc2ccc(F)cc2)s1
InChIKey: ZFAVQEMLAQFYGJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 263.34, ALogP 3.17, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCc3ccco3)nc2s1
InChIKey: LSBMVDVLZAIGSG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.5, ALogP 3.41, HBA 8, HBD 1, PSA 90.27, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2cccc(C)c2)c1
InChIKey: HAWSJSTYOMTWTR-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 578.72, ALogP 3.8, HBA 8, HBD 2, PSA 126.29, QED 0.27
Compound (SMILES): Cn1c(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)nc2ccccc21
InChIKey: PVGSIGUOQJVUJK-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 377.44, ALogP 3.4, HBA 6, HBD 0, PSA 56.59, QED 0.65
Compound (SMILES): CCC(C)c1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: FQDHBVVZKPNTAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.48, ALogP 5.16, HBA 2, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): COc1cccc(/C=C/c2ccccn2)c1O
InChIKey: GGIVUCSCCYLKPR-CMDGGOBGSA-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 227.26, ALogP 2.97, HBA 3, HBD 1, PSA 42.35, QED 0.88
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2F)on1)N1CC[C@@H]2CCCC[C@H]2C1
InChIKey: AKUHDNDKWPCPSD-KBPBESRZSA-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 376.4, ALogP 4.18, HBA 4, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1
InChIKey: HPLQXQMAOFYMSV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.4, ALogP 4.53, HBA 5, HBD 2, PSA 84.59, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc(C)cc2)cc1
InChIKey: MGCBFVNPJJRODR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.38, ALogP 3.73, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccccn2)c1C
InChIKey: SHMSLZZPNHKARM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.29, ALogP 3.34, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cc(OC)ccc2OC)c1
InChIKey: KDCRQJAKRMOQBO-DHZHZOJOSA-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 384.43, ALogP 2.82, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): COc1cc(Br)cc(/C=C/c2ccc3cccc(O)c3n2)c1O
InChIKey: GPCFTESENMCTSY-SOFGYWHQSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.22, ALogP 4.59, HBA 4, HBD 2, PSA 62.58, QED 0.71
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)c(C)c1
InChIKey: LNTRHOBDBLPOCT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.46, ALogP 1.6, HBA 3, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): CCCc1cnc(N2CCN(S(C)(=O)=O)CC2)nc1
InChIKey: DXEFHGFGSZBPAG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.38, ALogP 0.51, HBA 5, HBD 0, PSA 66.4, QED 0.81
Compound (SMILES): CN1CCN(C2=Cc3ccc(Cl)cc3Sc3ccc(F)cc32)CC1.CS(=O)(=O)O.O
InChIKey: HOTLSZROIUUUNL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.89, ALogP 4.69, HBA 3, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): CCn1cc(C2=NC(CCSC)CO2)c2ccccc21
InChIKey: LPYWLSGKERDNJZ-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 288.42, ALogP 3.56, HBA 4, HBD 0, PSA 26.52, QED 0.84
Compound (SMILES): COc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1
InChIKey: VDTIAGVTHWFQKM-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 420.51, ALogP 3.63, HBA 7, HBD 0, PSA 61.12, QED 0.64
Compound (SMILES): COc1cc(N=C(S)NCCc2c[nH]c3ccccc23)c(OC)cc1Cl
InChIKey: XBHZSPZFRXVDLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.91, ALogP 4.59, HBA 3, HBD 3, PSA 58.64, QED 0.33
Compound (SMILES): O=C(NCCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1ccccc1
InChIKey: LMCCBWSELFUBDN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.54, ALogP 3.05, HBA 7, HBD 2, PSA 95.51, QED 0.66
Compound (SMILES): Cc1nn(CC(=O)NC(C)c2ccccc2)c(=O)c2ccccc12
InChIKey: CJNHFNZQWSPOMX-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 321.38, ALogP 2.58, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: OUGPNPKDKTUJNA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.44, ALogP 4.21, HBA 5, HBD 1, PSA 71.26, QED 0.76
Compound (SMILES): COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2
InChIKey: YLTCDLLNZZCAOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.32, ALogP 1.74, HBA 6, HBD 0, PSA 80.05, QED 0.62
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3cccc(Cl)c3)ccc2O1
InChIKey: JJRXYMXKHLIQFW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.96, ALogP 3.57, HBA 6, HBD 1, PSA 79.31, QED 0.63
Compound (SMILES): CN=C(S)N=C(Nc1ccccc1)c1ccccc1
InChIKey: WFGOBTIVDQXNOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.37, ALogP 3.46, HBA 1, HBD 2, PSA 36.75, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C=C2C(=O)CCCC2=O)c1O
InChIKey: GTCZFBKOSPCPBJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.3, ALogP 1.91, HBA 5, HBD 2, PSA 96.46, QED 0.5
Compound (SMILES): O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccc(CCCc2ccccc2)cc1)c1cccs1
InChIKey: RSYHNBZLISMBBJ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 33955 nM (pChEMBL 4.46999979019165)
Descriptors: MW 486.62, ALogP 5.54, HBA 5, HBD 0, PSA 77.9, QED 0.27
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1)Nc1cnc(O)nc1O
InChIKey: HVHXUDDCFYNOGM-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 435.47, ALogP 2.62, HBA 10, HBD 3, PSA 138.94, QED 0.31
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): CC(=O)CCC1C2C(O)C(C(C)C)C(OC(=O)/C=C/c3ccccc3)CC12C
InChIKey: MZRGOEIFXVZAOF-ACCUITESSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.52, ALogP 4.27, HBA 4, HBD 1, PSA 63.6, QED 0.56
Compound (SMILES): O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(COc2c(F)cccc2F)on1
InChIKey: NUXSAJCRPOOGSU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.41, ALogP 3.59, HBA 5, HBD 1, PSA 84.67, QED 0.62