lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc(C)cc(OCCO)n1
InChIKey: VBPZKKSNNWOILQ-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 200.26, ALogP 0.88, HBA 5, HBD 1, PSA 55.24, QED 0.58
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc3c(c2)OCO3)c1C
InChIKey: UNPYVQFXMDTLHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.35, ALogP 3.29, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: PQJIGSQKFMOUCG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.44, ALogP 5.58, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CN(C)/C(CN1CCOCC1)=C1\N=C(c2ccccc2)OC1=O
InChIKey: NMBLCVBREMVLJS-PFONDFGASA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.37, ALogP 1.1, HBA 6, HBD 0, PSA 54.37, QED 0.61
Compound (SMILES): Cc1ccc(CN(C)C(=O)C2CCC(=O)N(CCc3ccccc3)C2)o1
InChIKey: XLRCDPCJDCWAEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 3.03, HBA 3, HBD 0, PSA 53.76, QED 0.8
Compound (SMILES): COc1cccc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: AFNWBTRMYIHBIL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.54, ALogP 4.19, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): O=C(CC[S+]([O-])NCc1ccccc1)NCc1ccccc1
InChIKey: FXVDNSCJHGVWIZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.43, ALogP 2.15, HBA 3, HBD 2, PSA 64.19, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: ARVGDUOLHYKPEP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(C)o2)cc1
InChIKey: IICOMBXZPLOYOG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.39, ALogP 3.61, HBA 6, HBD 1, PSA 90, QED 0.77
Compound (SMILES): Cn1cc(Cl)c(-c2nnc(S)n2C2CCCCC2)n1
InChIKey: XGVAWTQKZKKQJJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.82, ALogP 3.13, HBA 6, HBD 1, PSA 48.53, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)N2CCOCC2)cc1
InChIKey: BEHWWMNGGJQHGP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.43, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(O)c1
InChIKey: YRCLDDHQJJGIBZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.57, ALogP 3.77, HBA 8, HBD 4, PSA 140.81, QED 0.27
Compound (SMILES): CCCn1c(NC(=O)C2COc3ccccc3O2)nc2ccccc21
InChIKey: ROSWZWOLRXBFGA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 3.22, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1
InChIKey: GQTYNOWZQBFSBG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(CCc3ccccc3)C(=S)N2Cc2cccnc2)cc1
InChIKey: QLZQDKMKLRKCNQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.59, ALogP 3.66, HBA 5, HBD 1, PSA 74.77, QED 0.48
Compound (SMILES): COc1ccc(/C=C/NC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: LXOGFDAGOALMHE-ZHACJKMWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.38, ALogP 3.04, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): COC(=O)c1sc(=S)n(-c2cccc(Cl)c2)c1N
InChIKey: RTDLNYADILOPHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.79, ALogP 3.29, HBA 6, HBD 1, PSA 57.25, QED 0.68
Compound (SMILES): CCCN1C(=O)/C(=C\c2nc(O)c3ccccc3n2)c2ccccc21
InChIKey: HAGYZVCWBVVOAS-QINSGFPZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.38, ALogP 3.63, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCOCC1
InChIKey: ZZIPSNQSMMHFIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.71, ALogP 1.92, HBA 4, HBD 0, PSA 59.75, QED 0.75
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: OAYQNVCXTAHCBB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.43, ALogP 3.36, HBA 5, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1
InChIKey: OKZHJACMLDUHPK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 3.53, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2)c1
InChIKey: KOBVRCYACLUPAL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.37, ALogP 3.01, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): Cc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1C
InChIKey: PSAFXAOKQQUSFW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.55, ALogP 6.04, HBA 5, HBD 1, PSA 71.78, QED 0.32
Compound (SMILES): N#CC1=C(N)Oc2ccc3ccc(O)cc3c2C1c1ccsc1
InChIKey: MXACPJKCPLBEQM-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 51607 nM (pChEMBL 4.289999961853027)
Descriptors: MW 320.37, ALogP 3.83, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C2=CC(C)(C)NC(S)=N2)c(OC)c1
InChIKey: YRWBDZODXRMJDJ-FNORWQNLSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.42, ALogP 3.27, HBA 4, HBD 2, PSA 42.85, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC)sc2c1CCCC2
InChIKey: UAFUPXOKLYQTRV-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 297.38, ALogP 2.39, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])N1C1CCCCC1
InChIKey: OFIHBIHVNYDAGB-RJKSWSIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.42, ALogP 4.54, HBA 4, HBD 0, PSA 63.22, QED 0.34
Compound (SMILES): COc1ccc2c(=O)c(Oc3ccc(C(=O)O)cc3)c(C(F)(F)F)oc2c1
InChIKey: XEUVVQCUBIMVHD-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 380.27, ALogP 4.31, HBA 5, HBD 1, PSA 85.97, QED 0.73
Compound (SMILES): COc1ccc(/C=C(\C#N)c2c[nH]c3ccccc23)cc1
InChIKey: GKIZFUIPCXIFCH-GXDHUFHOSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 39160 nM (pChEMBL 4.409999847412109)
Descriptors: MW 274.32, ALogP 4.24, HBA 2, HBD 1, PSA 48.81, QED 0.73
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N=Nc1c(O)n(CCC(C)C)c2ccccc12
InChIKey: RYVUIJCSKMMDTD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 5.27, HBA 6, HBD 1, PSA 84.25, QED 0.47
Compound (SMILES): N#CCCCl
InChIKey: GNHMRTZZNHZDDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 89.53, ALogP 1.14, HBA 1, HBD 0, PSA 23.79, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Cl)cc1Nc1nc2cc(Cl)ccc2o1
InChIKey: QOUHOKVQTSILHJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 323.14, ALogP 4.58, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): O=C1/C(=C\NCCCN2CCOCC2)c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: OQFSXKFYKUXWIL-XLNRJJMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 2.52, HBA 5, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): Cc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)CCCC4)n1
InChIKey: PRCHRZJMNMMUBL-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 387.58, ALogP 4.03, HBA 7, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(N)c(C#N)c(C)nc23)cc1
InChIKey: ZKADMMXJVPCHQZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.33, ALogP 2.8, HBA 8, HBD 2, PSA 130.74, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2C)n(C)c1=O
InChIKey: LBVXMQUYMRVXIJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.33, ALogP 0.58, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): COc1ccccc1OCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIKey: XQSONAFMYBJTGJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.44, ALogP 4.08, HBA 6, HBD 1, PSA 76.87, QED 0.43
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
InChIKey: ARZHJRCNZTWKRS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.35, ALogP 2.05, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n(-c2ccccn2)n1
InChIKey: MTVPRYONWIWYGZ-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 385.45, ALogP 2.08, HBA 6, HBD 1, PSA 97.19, QED 0.73
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)ncn3C(C)C)cc1
InChIKey: GJINJDGQNNQZOL-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  42640 nM (pChEMBL 4.369999885559082)
Descriptors: MW 279.39, ALogP 4.54, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1
InChIKey: AOCLYKRTZHMADS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.38, ALogP 3.91, HBA 6, HBD 1, PSA 105.92, QED 0.66
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: KSMVPJGXUMETLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.43, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIKey: BUTCFAZTKZDYCN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.67, ALogP 4.34, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIKey: BUTCFAZTKZDYCN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 387.67, ALogP 4.34, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIKey: BUTCFAZTKZDYCN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.67, ALogP 4.34, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIKey: BUTCFAZTKZDYCN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 387.67, ALogP 4.34, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): O=C(CCn1c(=O)c2sccc2n(CC(=O)OCc2ccccc2)c1=O)NCc1ccco1
InChIKey: PXKPYBQMLXOGSL-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 467.5, ALogP 2.27, HBA 9, HBD 1, PSA 112.54, QED 0.38
Compound (SMILES): Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1C
InChIKey: GOVBWAKAKWOEAZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.33, ALogP 2, HBA 4, HBD 1, PSA 74.32, QED 0.85
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: QARHXLIEZQCMJM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): O=c1c2ccccc2c(=O)n2n1Cc1ccccc1C2
InChIKey: CBNXJVNLZZCZGU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.28, ALogP 1.57, HBA 4, HBD 0, PSA 44, QED 0.48
Compound (SMILES): CCOc1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc1
InChIKey: XAZTWWRAQCKUDC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.4, ALogP 4.45, HBA 4, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCCN(Cc3cc(Cl)ccc3O)C1)CC2
InChIKey: SODDJWMBFIJEFX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.95, ALogP 4.09, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: YHUSFKIGMFIGOO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.85, ALogP 3.08, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1cccs1
InChIKey: BYTBTVUPGMKVHA-XYOKQWHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.21, ALogP 2.97, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1cc(C)c(CSc2nc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)c(C)c1
InChIKey: HKPNKLQUKIDKLV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.45, ALogP 5.2, HBA 4, HBD 1, PSA 71.82, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc1[N+](=O)[O-]
InChIKey: RXYWSDSGYSDMPQ-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 388.41, ALogP 2.8, HBA 7, HBD 1, PSA 125.57, QED 0.62
Compound (SMILES): Cc1cc2c(cc(C(=O)NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2)o1
InChIKey: KUIPJXREKHKLEI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.92, ALogP 3.7, HBA 5, HBD 1, PSA 59.64, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCc1ccccc1
InChIKey: LIEDLYNZXVQNLY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.31, ALogP 2.79, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIKey: OGNUBOJENHRFOZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.36, ALogP 2.77, HBA 6, HBD 0, PSA 72.21, QED 0.62
Compound (SMILES): Cl.O=C(O)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YUSLWJNWXZLZIX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1ncnc2sccc12
InChIKey: GXWUVWFAMVQAFC-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 424.4, ALogP 3.19, HBA 6, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): CC(C)CN1CCC(C(=O)NCC2CCCO2)CC1.O=C(O)C(=O)O
InChIKey: GUKBLBHETLKZDF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.4, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CC(=O)Oc1ccc2ccccc2c1C(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: FHMFSAXHYBWGIS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.93, ALogP 5.87, HBA 3, HBD 1, PSA 55.4, QED 0.3
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc(F)cc1
InChIKey: MJMCKBPRVIXTQU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.39, ALogP 5.04, HBA 4, HBD 1, PSA 61.85, QED 0.54
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)oc1ccccc12
InChIKey: BKYNHYQMQRSTNV-VWLOTQADSA-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 492.5, ALogP 4.67, HBA 6, HBD 2, PSA 106.87, QED 0.35
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(F)cc3Cl)sc2n1
InChIKey: NUINNWWALKHADZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.9, ALogP 4.19, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Brc1ccc(C2Nc3cccc4cccc(c34)N2)s1
InChIKey: SMABEUWQIVNBPR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.24, ALogP 5.2, HBA 3, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(NC(=O)/C=C/c2ccccc2)n(-c2ccccc2)n1
InChIKey: ADCHMPPQFIRJRA-OUKQBFOZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.38, ALogP 2.88, HBA 5, HBD 2, PSA 88.91, QED 0.69
Compound (SMILES): Cn1c2ccccc2n2c(=O)cc(-c3ccccc3)c(C#N)c12
InChIKey: QEKLWKPGHRKLOG-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 299.33, ALogP 3.33, HBA 4, HBD 0, PSA 50.2, QED 0.54
Compound (SMILES): COc1ccc(C(CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: YDXAUZSBJRMVPO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 529.59, ALogP 4.87, HBA 7, HBD 0, PSA 87.44, QED 0.3
Compound (SMILES): S=C(Nc1ccccc1)N1CCn2c1nc1ccccc12
InChIKey: QLCZSTZCONOGFO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.38, ALogP 3.25, HBA 3, HBD 1, PSA 33.09, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIKey: LNCZDIDJIJVBAL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.42, ALogP 2.32, HBA 4, HBD 2, PSA 80.2, QED 0.71
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: VMVXIIYQSJMDRI-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 392.5, ALogP 2.99, HBA 5, HBD 1, PSA 83.55, QED 0.79
Compound (SMILES): CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1
InChIKey: NYBACRNTHSWBBA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.62, ALogP 4.28, HBA 7, HBD 0, PSA 60.23, QED 0.55
Compound (SMILES): CN=C(S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12
InChIKey: FVZDKZPYMGSNBC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.37, ALogP 4, HBA 3, HBD 3, PSA 73.1, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3Cl)no2)cc1
InChIKey: JCMQQNRPYKUQNS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.83, ALogP 4.14, HBA 6, HBD 1, PSA 94.32, QED 0.6
Compound (SMILES): O=C(CCc1nnc(CCCCc2ccccc2)o1)NCc1cc(F)ccc1F
InChIKey: ICIJDYZULZMVPG-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 399.44, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COC(=O)C3CCC(=O)N3)ccc21
InChIKey: UMVPKJUKNYUJFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.42, ALogP 2.57, HBA 5, HBD 2, PSA 89.43, QED 0.67
Compound (SMILES): C=COCCNC(=S)Nc1cccc(Cl)c1
InChIKey: IQVXTBHOHKFGCD-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 256.76, ALogP 2.79, HBA 2, HBD 2, PSA 33.29, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)c1
InChIKey: LUXKCSCSUAMDGB-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.46, ALogP 5.04, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)C(C)C)nc12
InChIKey: JRKLCUYJOMVKHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.35, ALogP 2.91, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): N=c1oc2ccc3ccccc3c2cc1-c1nnc2n1CCCCC2
InChIKey: ZGUXBAHYOPFLBK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.39, ALogP 4.05, HBA 5, HBD 1, PSA 67.7, QED 0.54
Compound (SMILES): Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: FZVKKAPTGTUPLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.55, ALogP 3.01, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCCCCC1
InChIKey: CKMCPFYJMAROFA-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 312.21, ALogP 3.23, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): c1coc(CNc2nc(-c3cccs3)cs2)c1
InChIKey: ATOZCTCWGNNSLJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.36, ALogP 4.08, HBA 5, HBD 1, PSA 38.06, QED 0.77
Compound (SMILES): Cc1cc(-c2cc[nH]n2)c(C)s1
InChIKey: UIVURMHHAGJYAY-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 178.26, ALogP 2.76, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)Cn2c(SCC(=O)N3CCOCC3)nc3ccccc32)c1
InChIKey: QPSUKLHGDBMHFS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.53, ALogP 2.63, HBA 7, HBD 1, PSA 85.69, QED 0.57
Compound (SMILES): CC1(C)Nc2ccccc2C(=O)N1NC(=O)c1ccccc1
InChIKey: IAQREEIVRFYEIN-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 295.34, ALogP 2.64, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: DXPYSQOXRBVWRS-VOTSOKGWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.9, ALogP 2.31, HBA 9, HBD 1, PSA 150.5, QED 0.27
Compound (SMILES): O=C(NCc1ccco1)c1cccc(Nc2nc3cc(Br)ccc3[nH]2)c1
InChIKey: QYUZBNWCYNEEAL-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 11934.51 nM (pChEMBL 4.920000076293945)
Descriptors: MW 411.26, ALogP 4.59, HBA 4, HBD 3, PSA 82.95, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N=Nc2c(O)[nH]c3ccccc23)ccc1Cl
InChIKey: JXLDVHNKWRLKEQ-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 378.8, ALogP 3.1, HBA 5, HBD 3, PSA 137.97, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1C(F)(F)F
InChIKey: AMTDFAXWGKDIQS-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 353.28, ALogP 3.73, HBA 5, HBD 0, PSA 56.49, QED 0.53