lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)COc2cc(C)cc(C)c2)cc1OCC
InChIKey: MYRVPOIVQRDIET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.51, ALogP 3.38, HBA 6, HBD 1, PSA 83.09, QED 0.52
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1
InChIKey: JAVREWLSDRMKRB-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 424.5, ALogP 3.76, HBA 6, HBD 1, PSA 83.22, QED 0.44
Compound (SMILES): C=CCNC(=O)c1ccc(-n2cccc2)cc1
InChIKey: JZPBFJRYSVALGV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 226.28, ALogP 2.39, HBA 2, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): CN=C(S)N=CNOCc1ccc(Cl)cc1Cl
InChIKey: QSIWCXBQJSETIC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.19, ALogP 2.96, HBA 2, HBD 2, PSA 45.98, QED 0.29
Compound (SMILES): CCOCCCNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12
InChIKey: DNBQQPVZBPPQSW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.34, ALogP 4.88, HBA 4, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: IMCKMPRVNULLCX-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 401.94, ALogP 2.74, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): CCOc1cc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)ccc1NC(=O)CC
InChIKey: ULLXPBFGTJZUJY-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 474.97, ALogP 5.06, HBA 8, HBD 2, PSA 106.35, QED 0.29
Compound (SMILES): CC(C)Cc1oc(C(=O)O)cc1CN1CCOCC1.Cl
InChIKey: HTAOTTYLQZCJIG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 267.32, ALogP 2.01, HBA 4, HBD 1, PSA 62.91, QED 0.88
Compound (SMILES): COc1ccccc1Cn1c(CNS(=O)(=O)c2ccc3c(c2)CCCC3)nc2cccnc21
InChIKey: IGHRVXHRFOYNGN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.58, ALogP 3.85, HBA 6, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cccs1
InChIKey: ZGGIRCAWUZIQLM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.57, ALogP 3.72, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C[S+]([O-])Cc4ccc(Cl)cc4)o3)CC2)c1
InChIKey: WCKTYACHOZYQRL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.02, ALogP 4.96, HBA 4, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UPIVRRBTJDKTRX-JXMROGBWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.34, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCOC)cc1
InChIKey: JXBDJGJMCLMCIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.55, ALogP 2.38, HBA 9, HBD 1, PSA 116.59, QED 0.15
Compound (SMILES): Brc1cccc(-c2nn(-c3ccccc3)c3c2cnc2cc4c(cc23)OCO4)c1
InChIKey: DKQUPFQNFNPQRT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.29, ALogP 5.73, HBA 5, HBD 0, PSA 49.17, QED 0.35
Compound (SMILES): CC(C)CN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: CMJMBPUZPUWRII-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.43, ALogP 4.83, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NNC(=O)COc3cccc4ccccc34)n2C)cc1
InChIKey: YELGKZMWAOSEKH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.55, ALogP 3.26, HBA 7, HBD 2, PSA 98.14, QED 0.32
Compound (SMILES): Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCc1ccccc1
InChIKey: UWELRNLDBTWNLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.48, ALogP 2.38, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C1C2C=CC3(O2)C1C(=O)N(CCCN1CCOCC1)C3C(=O)NC1CCCCC1
InChIKey: FDQCORKQRDGYQF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 591.54, ALogP 3.25, HBA 6, HBD 2, PSA 100.21, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)Nc1nc2nc(-c3ccccc3)cc(O)n2n1
InChIKey: ODJCOAOPIRFBID-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.35, ALogP 2.48, HBA 6, HBD 2, PSA 92.41, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.Cl
InChIKey: XVEGYQPGQVYVQI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.53, ALogP 3.57, HBA 5, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: NLSVCFGADFIIQC-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 443.96, ALogP 4.38, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): CC[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: AIEFWRHRHFRLFT-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 223.23, ALogP 1.03, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NN
InChIKey: PRYIWEINZMGWSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.62, ALogP 0.85, HBA 4, HBD 2, PSA 72.94, QED 0.47
Compound (SMILES): C[N@+]12CC[C@H](CC1)C(=C(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: GXJDZDDWBBKKBZ-XSMGKTDWSA-M
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.43, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): Cc1ccc(Nc2c(-c3cccnc3)nc3ccc(C)cn23)cc1
InChIKey: CXPFAHKHBQTFTH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Fc1ccc(NC(S)=NN2CCOCC2)cc1Cl
InChIKey: XPANSXISNMGDFG-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 289.76, ALogP 2.42, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): Cc1nn(C)c(N)c1C(O)(c1nccn1C)C(F)(F)F
InChIKey: OZGUODMCDGBHNM-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 289.26, ALogP 0.84, HBA 6, HBD 2, PSA 81.89, QED 0.86
Compound (SMILES): CN(C)c1ccnc2sc3c(NCC(O)CO)ncnc3c12
InChIKey: XXOLRSOHUUIFLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.39, ALogP 1.07, HBA 8, HBD 3, PSA 94.4, QED 0.65
Compound (SMILES): Cc1sc2c(c1C)CN(C1CC(C)(C)NC(C)(C)C1)CN2C(=O)c1ccco1
InChIKey: SSBBPQLERABJBC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.58, ALogP 4.69, HBA 5, HBD 1, PSA 48.72, QED 0.79
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NCCc3ccccc3)ccc21
InChIKey: ZJTGPKNBBXBLRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.46, ALogP 1.16, HBA 6, HBD 2, PSA 110.41, QED 0.59
Compound (SMILES): COc1ccc(CSc2nc(C)cc(O)n2)cc1Br
InChIKey: KDUPAMNCHUBDBL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.23, ALogP 3.55, HBA 5, HBD 1, PSA 55.24, QED 0.68
Compound (SMILES): CN(C)C1=C(Cl)C(=O)N(c2ccc(Cl)nc2)C1=O
InChIKey: ATGRQZAZXMIAQX-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.12, ALogP 1.62, HBA 4, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1OCC
InChIKey: VMDKKADDZOUZHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.61, ALogP 3.7, HBA 8, HBD 1, PSA 81.51, QED 0.49
Compound (SMILES): O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)Nc1ccccc1Cl
InChIKey: DHJVJROENSAARE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.88, ALogP 4.62, HBA 4, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N(CC(C)C)CC(C)C)sc2c2ccccc21
InChIKey: IEDKORVEYSJZKT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.55, ALogP 4.99, HBA 4, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCCCC1C)OCO2.O=C(O)C(=O)O
InChIKey: GGDCINMYBXBJSB-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 318.37, ALogP 2.43, HBA 5, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1
InChIKey: ODGXFNPPUQUINE-WEVVVXLNSA-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 431.47, ALogP 3.29, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: FUGRTDPXDNQTHQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.88, ALogP 2.7, HBA 6, HBD 3, PSA 114.93, QED 0.58
Compound (SMILES): Cc1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: MNVPJRPFOGFTCW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.56, ALogP 3.56, HBA 6, HBD 1, PSA 93.41, QED 0.46
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c(Br)c1
InChIKey: JECDQQYQRUAHCT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.32, ALogP 3.92, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): CN(Cc1cnccn1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12
InChIKey: ZSJKELZOUPKVTN-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 446.94, ALogP 3.61, HBA 6, HBD 0, PSA 66.63, QED 0.47
Compound (SMILES): COCc1c(C(=O)OC)nnn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: VTOIAHFMPUTWPD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.25, ALogP 2.13, HBA 8, HBD 0, PSA 109.38, QED 0.46
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1
InChIKey: XKLKHTJAYJUSPC-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 356.45, ALogP 4.66, HBA 6, HBD 1, PSA 80.91, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C
InChIKey: HNYJZVSJWGHBFX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.55, ALogP 3.11, HBA 5, HBD 3, PSA 116.42, QED 0.49
Compound (SMILES): O=C1c2cccnc2C(Nc2ccccc2)N1Cc1ccco1
InChIKey: AUDXJVLXAGZCNX-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 305.34, ALogP 3.44, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): O=C1NC[C@@H](Cc2cccc3ccccc23)N(CC2(c3ccccc3)CC2)C1=O
InChIKey: OLVOPSHFGDAOTJ-OAQYLSRUSA-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 384.48, ALogP 3.44, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIKey: XTNHUJKSHXOVRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.36, ALogP 1.44, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)c2nccn2C)ccc1Cl
InChIKey: WFVHWKQKVFEMBF-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 389.86, ALogP 3.13, HBA 5, HBD 0, PSA 72.27, QED 0.63
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC
InChIKey: LSRYJLQANUZZEB-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.46, ALogP 1.51, HBA 7, HBD 1, PSA 103.4, QED 0.69
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ocnc2C)cc1
InChIKey: OPKDBBBAWWIICB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.33, ALogP 3.19, HBA 5, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CC2CCCCC2)cc1OC
InChIKey: IARJWTXQXAZPBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.39, ALogP 3.05, HBA 5, HBD 2, PSA 80.64, QED 0.49
Compound (SMILES): COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1
InChIKey: JOFPVNPIARDOPR-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 360.84, ALogP 3.35, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1
InChIKey: QVSIXXWQMPYBRZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 434.54, ALogP 2.69, HBA 8, HBD 1, PSA 93.65, QED 0.53
Compound (SMILES): CCC(=O)N(CCc1ccccc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: INOISHSPQRFJPO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.23, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CC(Nc1[nH]cnc2ncnc1-2)c1ccccc1
InChIKey: OPBOKLRORBKBAN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.28, ALogP 2.48, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): CC(=O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: XGYGNSFBSSDNPP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.25, ALogP 0.79, HBA 4, HBD 1, PSA 71.93, QED 0.81
Compound (SMILES): Cc1cccn2c(=O)nc(SCC(=O)NCc3ccccc3Cl)nc12
InChIKey: DRCAERIKGABWIB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.85, ALogP 2.46, HBA 6, HBD 1, PSA 76.36, QED 0.69
Compound (SMILES): COc1cccc(C2NC(c3ccccc3C)=NO2)c1OC
InChIKey: ANAOIPQAWFKTSG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.34, ALogP 2.99, HBA 5, HBD 1, PSA 52.08, QED 0.94
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3[C@]23N=C(c2ccccc2)OC3=O)cc1OC
InChIKey: MOAYBUZKDWDQOI-HECSZSAYSA-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 537.62, ALogP 4.92, HBA 8, HBD 0, PSA 89.79, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)c2nn(C)c3c2COc2ccccc2-3)cc1
InChIKey: ULVNKHFTDKICSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 3.63, HBA 5, HBD 1, PSA 65.38, QED 0.78
Compound (SMILES): Cn1c(N)c(C(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O
InChIKey: UQCBKKNIWGAYKL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.4, ALogP 0.41, HBA 9, HBD 1, PSA 105.55, QED 0.62
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3c(F)cccc3Cl)nc2s1
InChIKey: RKNOKENUFIOQKZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.76, ALogP 2.61, HBA 7, HBD 0, PSA 73.56, QED 0.68
Compound (SMILES): O=C(NCc1ccco1)c1cc2ccccc2o1
InChIKey: KHXYMKAYAUKIKZ-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 241.25, ALogP 2.96, HBA 3, HBD 1, PSA 55.38, QED 0.77
Compound (SMILES): O=C1OCC2=C1C(c1ccc(Cl)cc1)CC(=O)N2c1ccc(F)cc1
InChIKey: VYXKVPMSUXKJNC-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 357.77, ALogP 3.81, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): c1ccc(C[C@H]2CN=C(Nc3ccccc3)N2CCCC2CCCC2)cc1
InChIKey: VSXMJSNBHKPJLB-QHCPKHFHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.53, ALogP 5.35, HBA 3, HBD 1, PSA 27.63, QED 0.72
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2)cc1C
InChIKey: VSCQQXWNOGFHHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.42, ALogP 1.72, HBA 4, HBD 1, PSA 76.51, QED 0.44
Compound (SMILES): Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3nc(S)nc(O)c32)cc1
InChIKey: NNPNJLVTDNFTKX-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 367.47, ALogP 4.63, HBA 6, HBD 3, PSA 78.6, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)c2cccnc2Cl)n1
InChIKey: FMMTWWPEIGAUTE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.69, ALogP 2.69, HBA 3, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: TZSRMZWHHLOMEY-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.4, ALogP 3.82, HBA 3, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): CN(C)C(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)c[nH]1
InChIKey: MTNMSMBFDBEJFT-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 310.28, ALogP 2.97, HBA 2, HBD 1, PSA 53.17, QED 0.89
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: VFZYLYJWCROVLO-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 274.27, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CSc2nnnn2C)c([N+](=O)[O-])c1
InChIKey: CJIQMYCWBPJXKM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.32, ALogP 0.86, HBA 9, HBD 1, PSA 125.07, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)Cc1ccc(F)cc1
InChIKey: HYPJQMGWHMHJNB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 372.44, ALogP 4.3, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1
InChIKey: OVIUNZDOOXRHTM-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 395.53, ALogP 3.56, HBA 5, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cc1csc(NC(=O)CSc2ccc(-c3ccccn3)nn2)n1
InChIKey: YSEXDYGEUAAJFI-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 343.44, ALogP 3.03, HBA 7, HBD 1, PSA 80.66, QED 0.72
Compound (SMILES): CCN1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1
InChIKey: QRZOUBARSLSHDE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.56, ALogP 2.74, HBA 5, HBD 0, PSA 48.79, QED 0.79
Compound (SMILES): COc1cc(CNc2ncc(-c3ccc(Br)cc3)n2C)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: JTUMSVYYOIYHGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.32, ALogP 4.49, HBA 6, HBD 1, PSA 57.54, QED 0.6
Compound (SMILES): COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1
InChIKey: KQOCAYQKUGWXIX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 571.68, ALogP 2.87, HBA 9, HBD 2, PSA 122.98, QED 0.3
Compound (SMILES): CCOc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O
InChIKey: JRAXBTSBMHLCLC-LFIBNONCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.42, ALogP 2.63, HBA 5, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1Cl
InChIKey: ZFKQOEFQHFJRCQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.79, ALogP 3.43, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)Cc2cccs2)s1
InChIKey: PQYPZQYEEDHYKI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.52, ALogP 3.82, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: VXEBUQGOBQVHAL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.81, ALogP 2.82, HBA 3, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): Nc1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: HAJJWPQZNBCOTL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.26, ALogP 2.53, HBA 5, HBD 1, PSA 95.46, QED 0.4
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccco1
InChIKey: CTXAAJZBIPYIHG-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 381.82, ALogP 3.94, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): Cc1ccc2c(C(=O)CN3CCCCC3)c(C)[nH]c2c1
InChIKey: GYGSTSMEKSTQLN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.38, ALogP 3.45, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CCCN1C=CC(=CC=C(C#N)C#N)C=C1
InChIKey: VRAKONDMEMVGDZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 211.27, ALogP 2.64, HBA 3, HBD 0, PSA 50.82, QED 0.67
Compound (SMILES): COC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O
InChIKey: LOHKRWUVLASKSE-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 271.28, ALogP 1.06, HBA 6, HBD 0, PSA 66.12, QED 0.65
Compound (SMILES): N#CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: KPJWVIVLVNTNFO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.33, ALogP 2.43, HBA 6, HBD 1, PSA 84.24, QED 0.94