lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(NC(C)=O)c2ccc3cccnc3c2O)c(OC)c1
InChIKey: NSAPFXNJGCEDMF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 3.18, HBA 5, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DBKJYJADOGQARZ-DROLXJSCSA-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 664.6, ALogP 5.77, HBA 6, HBD 0, PSA 71.85, QED 0.24
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: AEVCSQFPOCZQMM-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.54, ALogP 2.49, HBA 5, HBD 0, PSA 87.23, QED 0.68
Compound (SMILES): COc1cc(C(=O)O)cc(Br)c1OC1CCCC1
InChIKey: CSIGUGGJAICJPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.16, ALogP 3.48, HBA 3, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): COc1c2c(cc3c1OCO3)CCN(C)C2
InChIKey: XXANNZJIZQTCBP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.26, ALogP 1.41, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): COCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
InChIKey: MLZJFXLBRWBQBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.34, ALogP 1.11, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1nc(NCC2CCCO2)nc2c1C(=O)CC(C)(C)C2
InChIKey: PYAGGCKEPRPZOA-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 289.38, ALogP 2.53, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2)cc1
InChIKey: MVHJHKLOUUTHTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.43, ALogP 2.56, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCCn1ccnc1
InChIKey: ZLLUSTHJZKJSNR-JWGURIENSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 457.53, ALogP 3.36, HBA 6, HBD 2, PSA 90.18, QED 0.3
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccc(O)cc3)C2=O)cc1
InChIKey: IMMOFQNXMQPZHL-ATVHPVEESA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 11645 nM (pChEMBL 4.929999828338623)
Descriptors: MW 441.53, ALogP 2.75, HBA 6, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NC(Nc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: VTGQYRGGPKSBDB-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 373.67, ALogP 4.23, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): Nc1cccc(-n2nnnc2CN2CCOCC2)c1
InChIKey: UCUZEADKEJRQDA-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 260.3, ALogP 0.08, HBA 7, HBD 1, PSA 82.09, QED 0.79
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cc(C(N)=O)c3ccccc32)c1
InChIKey: SDCKSJHBSOPVJL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.39, ALogP 1.99, HBA 6, HBD 1, PSA 100.62, QED 0.75
Compound (SMILES): NC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: IZADCBDSQZESHE-OXJNMPFZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.4, ALogP 2.32, HBA 6, HBD 2, PSA 100.24, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: MGWAYQGFHZALKW-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 332.2, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2ccccn2)c(Br)c1
InChIKey: MOQSQIIRERDFDG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.15, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12.Cl
InChIKey: UAEGRVZUVJHAKV-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 544.74, ALogP 4.86, HBA 7, HBD 0, PSA 83.05, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: ZPQYLKRCHOLHEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.52, ALogP 3.71, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccc(-n2cccn2)cc1
InChIKey: DPGVBDULXJAGPN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.32, ALogP 1.29, HBA 7, HBD 1, PSA 107.88, QED 0.54
Compound (SMILES): CN(C(=O)COc1ncnc2c1cnn2-c1ccccc1)C1CCCCC1
InChIKey: HGWMADYGEYHMSC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.44, ALogP 2.99, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C(F)(F)F)c1)N1CCc2ccccc21
InChIKey: YFOARBYVLPWXCM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 520.54, ALogP 5.57, HBA 5, HBD 1, PSA 70.99, QED 0.25
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CCC(=O)NC(C)c4ccccc4)c(C)n3n2)c(OC)c1
InChIKey: QBLPBPWPSWCQAQ-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 458.56, ALogP 4.84, HBA 6, HBD 1, PSA 77.75, QED 0.41
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1cccc(C(F)(F)F)c1
InChIKey: YCGQCYIOIJIETG-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 403.39, ALogP 5.13, HBA 5, HBD 1, PSA 68.02, QED 0.38
Compound (SMILES): Nc1ncc([N+](=O)[O-])c(N2CCCCCC2)n1
InChIKey: HMAALAMLNLPGHM-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 237.26, ALogP 1.35, HBA 6, HBD 1, PSA 98.18, QED 0.62
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3)no2)c1
InChIKey: HQRDPFCLEXTJCL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.4, ALogP 4.1, HBA 6, HBD 1, PSA 82.18, QED 0.57
Compound (SMILES): Cn1nc(CC(=O)Nc2ncc(Br)s2)c2ccccc2c1=O
InChIKey: VZTWQJGAOZQEKH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.24, ALogP 2.33, HBA 6, HBD 1, PSA 76.88, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: WASHACZNXHHJOK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.8, ALogP 5.12, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: ADSJIDIMDOQATJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.36, ALogP 3.4, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1ccc(C2=CSC3=NCCN23)cc1Cl
InChIKey: KTZHDOBEYCEISF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.75, ALogP 3.07, HBA 4, HBD 0, PSA 24.83, QED 0.82
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cnn3cccnc23)c1C#N
InChIKey: ZIELLXUHWBOIQB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.37, ALogP 2.79, HBA 6, HBD 1, PSA 83.08, QED 0.81
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(=O)n(C)c1=O
InChIKey: UPZXSQQMFCBUHD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.41, ALogP 1.04, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): CCCn1cc(SCC(=O)Nc2nnc(C)s2)c2ccccc21
InChIKey: RGGHYKXSWCTKKY-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 346.48, ALogP 3.94, HBA 6, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)NN1CCOCC1
InChIKey: WCSJRRTXYVQWIC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.8, ALogP 1.55, HBA 3, HBD 2, PSA 36.53, QED 0.82
Compound (SMILES): CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: AKJGASBGHDUTCR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.45, ALogP 2.64, HBA 5, HBD 2, PSA 93.73, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1
InChIKey: VTBDOHYDJABJRC-YADARESESA-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 437.56, ALogP 4.72, HBA 5, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1
InChIKey: CZYWYIWAINIHTR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.39, ALogP 2.27, HBA 7, HBD 2, PSA 115.27, QED 0.71
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1
InChIKey: WHLNMNIEBYREDM-SSZFMOIBSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 9668 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.37, ALogP 4.86, HBA 3, HBD 0, PSA 40.17, QED 0.76
Compound (SMILES): O=C(CN1C(=O)C2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)NCCc1ccccc1
InChIKey: BNOKFYNGEYLSDO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 492, ALogP 3.98, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): CC(NS(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIKey: MWYCUZPPUTUERW-OUKQBFOZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 287.38, ALogP 3.34, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ccc(CN2CCN(Cc3cccc4nccnc34)CC2CCO)cc1
InChIKey: ZZTDUBUSCKVVBK-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.5, ALogP 3.01, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIKey: ROJYUGWKHIRYCK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.51, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): C=CCOc1ccc(C2N3CC4(CC)CN2CC(CC)(C3)C4=O)cc1
InChIKey: BMOKKLQWGWEQDJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.47, ALogP 3.26, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): Cc1nc(N)nc(S)c1CCCNc1ccccc1
InChIKey: OSFBHNAFTQFYPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.39, ALogP 2.7, HBA 5, HBD 3, PSA 63.83, QED 0.45
Compound (SMILES): Cc1ccc(OCCNC(=O)c2ccc(C)cc2)cc1
InChIKey: PAOYMTQHXUFOLE-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 269.34, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccccc2)CC1
InChIKey: VFBVJAKDWXILHN-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 363.5, ALogP 2.99, HBA 4, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CC(C)c1ccc2c(c1)N=C(c1ccncc1)N=C(c1cccs1)N2
InChIKey: FWVFXKFMLSFCST-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 346.46, ALogP 5.22, HBA 5, HBD 1, PSA 49.64, QED 0.71
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C(C)Oc1ccccc1
InChIKey: CRHFPPSUQGVFCL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.41, ALogP 3.53, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): Cl.OC(CNCC#Cc1ccccc1)c1ccccc1
InChIKey: YQQBBHWOPNAKLU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.33, ALogP 2.36, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2
InChIKey: RHCWLYDYCDESNI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.45, ALogP 4.12, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: OYJYVCBAXAEMCJ-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.31, ALogP 3.03, HBA 5, HBD 1, PSA 98.54, QED 0.39
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccc(C)cc3)ccc1O2
InChIKey: LTDIMIUZRAXQDV-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 436.51, ALogP 3.04, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): O=c1c2nc(Br)n([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12
InChIKey: DBYADRPTMRXVDJ-QBCQWNFYSA-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 540.29, ALogP 1.69, HBA 10, HBD 3, PSA 136.13, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: FJPYCRQTFAPEDC-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 376.43, ALogP 1.97, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)OCc1cc(=O)n2c(C)csc2n1
InChIKey: TXZPAZPLJRBXCT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.37, ALogP 2.73, HBA 6, HBD 0, PSA 60.67, QED 0.7
Compound (SMILES): Cc1cccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)c1
InChIKey: ZJOJZMDUAYWGGS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.56, ALogP 4.18, HBA 5, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cccc(C(=O)O)c1
InChIKey: JPSTYZNTDOOHJT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 283.33, ALogP 3.35, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1cc2[nH]c(=S)n(Cc3ccco3)c(=O)c2cc1OC
InChIKey: MJHAOKKNQKOMKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.35, ALogP 2.72, HBA 6, HBD 1, PSA 69.39, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1nc(Cl)ccc1Cl)c1ccc(F)cc1
InChIKey: LOLHKSGVZAAGED-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 328.13, ALogP 2.6, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: JUUIJZAHMCXCHQ-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 376.32, ALogP 4.21, HBA 6, HBD 1, PSA 115.59, QED 0.32
Compound (SMILES): Cc1cccc(Nc2ccc3nonc3c2[N+](=O)[O-])c1C
InChIKey: YZVLCOPUMSLHAR-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 284.28, ALogP 3.49, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1
InChIKey: JWUSODRJBIHNGF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 298.37, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccco1)C2=O
InChIKey: QGYJJRFCCPUMRT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.22, ALogP 1.3, HBA 5, HBD 1, PSA 93.61, QED 0.61
Compound (SMILES): CC(C)COc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIKey: GNSRCYTXQZAXSS-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 291.35, ALogP 2.41, HBA 3, HBD 1, PSA 66.84, QED 0.9
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F
InChIKey: FDPMJYWRCOLAOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): COCCCCCCCCCCCC(=O)O
InChIKey: OGLQEYICTWWJQB-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 230.35, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): O=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1
InChIKey: DEXMJDFRHYJXCM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.82, ALogP 2.74, HBA 3, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): CC1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: LTXDLEZXAPESAY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.6, ALogP 2.63, HBA 5, HBD 1, PSA 82.61, QED 0.74
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: VKPNNGXIHYVTJH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.51, ALogP 2.86, HBA 9, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CCOc1ccccc1C(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1
InChIKey: PKOBMPJIEHESHQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.56, ALogP 3.83, HBA 6, HBD 2, PSA 114.02, QED 0.42
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccc(C)cc2)C2CCCCC2)ccc1-n1cnnn1
InChIKey: GUNXZYLJXVABBR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 3.5, HBA 7, HBD 0, PSA 90.21, QED 0.56
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
InChIKey: PXQIPEAKCPMBEM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.77, ALogP 3.08, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): CCCCC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: HLMSKQDEQIPQHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.27, ALogP 1.91, HBA 2, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CCc1ccc(N2C(=O)CC(N3CCC(C(=O)OC)CC3)C2=O)cc1
InChIKey: JUABURDTDFQKNM-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 344.41, ALogP 1.77, HBA 5, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: DBURAZMBTAIBSN-HRIFUSLXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.56, ALogP 1.48, HBA 9, HBD 3, PSA 142.03, QED 0.34
Compound (SMILES): COc1cccc(-c2nnn(CC(=N)NO)n2)c1
InChIKey: LZEGWYZGUWUUJO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 248.25, ALogP 0.3, HBA 7, HBD 3, PSA 108.94, QED 0.41
Compound (SMILES): COc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIKey: UOHDYSKYSBDIRN-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 385.45, ALogP 5.6, HBA 6, HBD 0, PSA 61.04, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1CN1CCCCCC1
InChIKey: KHQZSUXWJWCJLL-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 268.74, ALogP 3.62, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: KGGUAHIBXZMPLA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.4, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1
InChIKey: NPCOYKVVVYVYFN-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 288.35, ALogP 4.03, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: POGAFOTWHQXJCI-DHZHZOJOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.61, ALogP 3.97, HBA 5, HBD 1, PSA 78.95, QED 0.52
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1
InChIKey: MBZRJXDWSXXRPA-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 420.52, ALogP 4.19, HBA 6, HBD 0, PSA 49.56, QED 0.44
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: WPBSECKAKWJQLM-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.37, ALogP 2.45, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC
InChIKey: KHXJPZQVBCUHKK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.52, ALogP 3.55, HBA 7, HBD 2, PSA 119.51, QED 0.53
Compound (SMILES): O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCC1CCCO1
InChIKey: UAHHTJQMOODHKF-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 349.82, ALogP 3.01, HBA 5, HBD 1, PSA 77.25, QED 0.83
Compound (SMILES): CC(=O)N(CCCc1ccc(C(C)(C)C)cc1)CCCN(C)C
InChIKey: VRBRKGZQLMGDOZ-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 318.51, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(c3ccccc3F)CC2)c(OC)c1
InChIKey: FTXHIWXQEQZCKC-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 330.4, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccco1
InChIKey: NPOBLNYPVQSYOS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 253.26, ALogP -0.04, HBA 4, HBD 3, PSA 100.44, QED 0.48
Compound (SMILES): Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: XXGXTGNFZPKBNN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.28, ALogP 2.58, HBA 3, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1-c1ccncc1
InChIKey: DNTSJCHDVKIHRK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 289.29, ALogP 3.04, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: WXUJKDMZSFBKCN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.28, ALogP 2.87, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): CC1Nc2ccccc2C(=O)N1NS(C)(=O)=O
InChIKey: VASSVHRKEHNKNH-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 255.3, ALogP 0.36, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
InChIKey: IHNUNBMIRZNLFC-GDNBJRDFSA-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 422.82, ALogP 3.82, HBA 6, HBD 1, PSA 109.4, QED 0.34
Compound (SMILES): CC(NCc1ccccc1OC1CCCC1)c1ccccc1.Cl
InChIKey: JILMIWQSQIKGCV-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 295.43, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccccc2)n1
InChIKey: BQBLDUOCIMPGKJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.51, ALogP 4.74, HBA 6, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIKey: KISCZFGJYHNLDU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.2, ALogP 4.35, HBA 3, HBD 3, PSA 52.49, QED 0.61