lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)Nc3cccc(F)c3)CC2)cc1
InChIKey: HNQDNYGLAKQMBY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.38, ALogP 3.08, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(OC)cc1
InChIKey: STGKRNDWPSTZMI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.25, ALogP 1.59, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cn1nnc2cc(C(=O)NC3CC3)ccc21
InChIKey: YPLDOSLVCYUKGH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 216.24, ALogP 0.86, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1ccccc1-n1c(=O)c2ccccc2n2c(O)nnc12
InChIKey: AOSYZMDEBPFQNU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.3, ALogP 2.05, HBA 6, HBD 1, PSA 72.42, QED 0.58
Compound (SMILES): CCN=C(S)NNC(=O)c1cccc(Br)c1
InChIKey: LXUGYJQOMJJTIG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.2, ALogP 1.99, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIKey: JTMNVTCAWAASJR-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 404.54, ALogP 4.44, HBA 6, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: SVVLLLQUOWFEKD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.36, ALogP 1.49, HBA 6, HBD 2, PSA 110.8, QED 0.85
Compound (SMILES): Fc1ccccc1-n1cnnc1S
InChIKey: JKTQSJLNEDZVAK-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 195.22, ALogP 1.7, HBA 4, HBD 1, PSA 30.71, QED 0.7
Compound (SMILES): COC(=O)c1ccc(CSc2n[nH]c(C)n2)o1
InChIKey: DGFWWFXFIZOMRX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 253.28, ALogP 1.79, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)C2CCCN2C(=O)Nc2c(C)cccc2C)ccc1-n1cnnn1
InChIKey: VNHIMXQWDDKEHE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 419.49, ALogP 3.22, HBA 6, HBD 2, PSA 105.04, QED 0.68
Compound (SMILES): CCCC/C=C/[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1OC
InChIKey: XBPZDGMKUBBJOT-QSOCIONNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.51, ALogP 6, HBA 2, HBD 1, PSA 38.33, QED 0.25
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QWJPWZFRYMAAFU-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 553.62, ALogP 0.99, HBA 9, HBD 2, PSA 159.62, QED 0.45
Compound (SMILES): O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: NPYDVRHLFHHMNB-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 476.55, ALogP 3.57, HBA 5, HBD 0, PSA 83.99, QED 0.53
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCCN3CCCc4ccccc43)ccc2O1
InChIKey: XUDWDZXQXRDJAN-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 408.5, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=c1c2ccccc2ncn1Cc1ccco1
InChIKey: IUWXBYWERSAMCL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): COCCNC(=O)COc1ccc(Br)cc1Cl
InChIKey: PYHMGYDCDRSHKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.59, ALogP 2.24, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RMCHRSGYGNEWJY-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 259.22, ALogP 3.09, HBA 4, HBD 1, PSA 89.67, QED 0.67
Compound (SMILES): CCOc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: OSQYRKVXBIZITL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 324.42, ALogP 3.04, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)n2cc(C)nc2CC)c1
InChIKey: OOMMMGNKXCQNLD-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 338.43, ALogP 2.79, HBA 6, HBD 0, PSA 70.42, QED 0.78
Compound (SMILES): CC1CN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])CC(C)O1
InChIKey: NYVHTOTZXQCAKN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.38, ALogP 2.32, HBA 8, HBD 2, PSA 119.44, QED 0.64
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIKey: MWSIDKOKQZWTOB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.32, ALogP 2.84, HBA 6, HBD 2, PSA 106.23, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIKey: FIILFJBXWCRCPA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.9, ALogP 2.86, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)c(C)c1
InChIKey: RYANIIKSGQNLDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.6, ALogP 4.8, HBA 6, HBD 1, PSA 72.16, QED 0.39
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccc(-c3ccccc3)cc2)n1
InChIKey: SXZLFLGASKUCKZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.4, ALogP 3.82, HBA 3, HBD 2, PSA 76.19, QED 0.57
Compound (SMILES): COCCCNc1oc(-c2ccccc2Cl)nc1C#N
InChIKey: LRIRSUOVEOCOQR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.74, ALogP 3.32, HBA 5, HBD 1, PSA 71.08, QED 0.83
Compound (SMILES): CN(C(=O)c1ccc(COc2ccccc2Br)o1)c1ccccc1
InChIKey: RBHYFHROWRTCEV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.25, ALogP 4.9, HBA 3, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CCCC1
InChIKey: CDSRIJKQNZUERF-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14337 nM (pChEMBL 4.840000152587891)
Descriptors: MW 515.61, ALogP 6.03, HBA 7, HBD 0, PSA 86.05, QED 0.31
Compound (SMILES): O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccco1
InChIKey: RXFURNYJZCZWOD-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 398.8, ALogP 4.06, HBA 6, HBD 0, PSA 85.25, QED 0.6
Compound (SMILES): CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)C)C3CCCC3)N2C=C1
InChIKey: JVHXOHBOJFJPOH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 2.15, HBA 4, HBD 1, PSA 82.08, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCC3)cc1
InChIKey: IOWHGWVFMQZSTL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.53, ALogP 5.07, HBA 4, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): COc1ccccc1Nc1nc(NCCO)nc(N)c1[N+](=O)[O-]
InChIKey: FWHDLLWTESTDBL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.31, ALogP 1.12, HBA 9, HBD 4, PSA 148.46, QED 0.43
Compound (SMILES): O=C(NC1CCCC1)c1ccc(COCC(F)(F)F)o1
InChIKey: BCJGSPFXCDUION-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 291.27, ALogP 3.03, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1N1CCCC1
InChIKey: VKZZANQJWKLEOS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 253.31, ALogP 2.74, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): CC(C)C(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl
InChIKey: ADRJEFWJWGCEBF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.92, ALogP 1.9, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): Cc1onc(C(=O)NCc2ccccn2)c1[N+](=O)[O-]
InChIKey: VNSJWZBNARKAJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.23, ALogP 1.22, HBA 6, HBD 1, PSA 111.16, QED 0.65
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
InChIKey: LKJALEHTWLPZGX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.58, ALogP 4.54, HBA 8, HBD 1, PSA 102.66, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3nc2O)cc1OC
InChIKey: ACCXPLXGRFRUSR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.5, ALogP 3.6, HBA 6, HBD 2, PSA 92.12, QED 0.57
Compound (SMILES): Cc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1
InChIKey: RSWUCIIWNFGHRO-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 327.47, ALogP 4.82, HBA 2, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): Cc1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)s1
InChIKey: YYVJQPRHHJDSOV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.51, ALogP 4.33, HBA 5, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1
InChIKey: QFTGPRZQHGUPLX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.45, ALogP 2.98, HBA 6, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc(C(=O)OC)ccc4c3=O)cc2)C1
InChIKey: YQUXSQSHLVNOFZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.58, ALogP 3.31, HBA 8, HBD 1, PSA 110.7, QED 0.4
Compound (SMILES): Cc1ccc(C)c(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1
InChIKey: GHBVWINBXUTERL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.44, ALogP 3.34, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1sc(N=C(S)N2CCN(C(=O)C3CCCO3)CC2)c(C(=O)OC)c1C
InChIKey: DDHCHRXFSADCHW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 496.66, ALogP 2.57, HBA 7, HBD 1, PSA 91.75, QED 0.28
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCCC2)c(C)o1
InChIKey: KFJXYAFIMZQKDN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.55, ALogP 2.48, HBA 6, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GHBHPWSPWMKDTB-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 326.42, ALogP 1.33, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Oc1c(C=Nc2cccc3cccnc23)sc2ccccc12
InChIKey: KMCISLJBVNPREM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 304.37, ALogP 4.91, HBA 4, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1
InChIKey: IVUUKJFUBZZMIL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.38, ALogP 3, HBA 5, HBD 1, PSA 70.08, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S
InChIKey: BIMBMDYDLFFWAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.42, ALogP 4.23, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)c1
InChIKey: QONMQEZDJRGRHE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.43, ALogP 3.34, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCc2ccco2)c2ccccc21
InChIKey: AASDFZFPBSVQRV-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 381.43, ALogP 2.6, HBA 5, HBD 1, PSA 84.55, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1F
InChIKey: NDEJAVPSOYGSEE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.45, ALogP 2.72, HBA 8, HBD 0, PSA 78.37, QED 0.44
Compound (SMILES): Cc1nn2c(-c3cccc(NC(=O)c4ccco4)c3)nnc2c2ccccc12
InChIKey: CHIMGIWZUWGWIW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.38, ALogP 4.1, HBA 6, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): Cc1cc(C)n(-c2nnc3n2N=C(c2c[nH]c4ccccc24)CS3)n1
InChIKey: CQWIVLGOZCPJOL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.42, ALogP 2.92, HBA 7, HBD 1, PSA 76.68, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)c(C)c1
InChIKey: PVFKHDGQKHTWJT-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 468.58, ALogP -0.48, HBA 7, HBD 2, PSA 117.28, QED 0.52
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: DARSCGCAYSNKBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 594.51, ALogP 4.71, HBA 6, HBD 3, PSA 130.6, QED 0.22
Compound (SMILES): CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccccc4)c3C)C(=O)N=C2S1
InChIKey: ILGZLUGMWCWUGM-OQQFSFHQSA-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 363.45, ALogP 3.73, HBA 5, HBD 1, PSA 73.81, QED 0.83
Compound (SMILES): CCSc1nc(N)nc(-c2cccs2)c1C#N
InChIKey: WWCFHNBOXRXFER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.36, ALogP 2.77, HBA 6, HBD 1, PSA 75.59, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)Cc2cccc3ccccc23)cc1
InChIKey: AJBSLKKEBOMWTH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.44, ALogP 3.29, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NC1CCCc2ccccc21
InChIKey: SZCQVWZYGKJJJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.38, ALogP 3.45, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1F
InChIKey: DDTWRCSYRWXUMB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.74, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): COCCCN=C(S)N1CCN(C)CC1
InChIKey: CPNKZSOICHSEDV-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 231.36, ALogP 0.56, HBA 3, HBD 1, PSA 28.07, QED 0.33
Compound (SMILES): CC(=O)n1c(COS(C)(=O)=O)nc2ccccc21
InChIKey: QBLZURCAHPNDJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.29, ALogP 1.17, HBA 6, HBD 0, PSA 78.26, QED 0.78
Compound (SMILES): Cc1ccn2c(Nc3c(C)cccc3C)c(-c3ccsc3)nc2c1
InChIKey: FRYIXWBMVLUMFM-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 333.46, ALogP 5.73, HBA 4, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): C=CCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
InChIKey: PJVJXVSDFGGSSK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 344.44, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccccc2F)c1)c1ccccc1
InChIKey: BVFOXSXHLRDQEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.35, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CC(=O)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIKey: CPZQDNHYJMCZHI-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 284.75, ALogP 4.51, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: RZPHYYCOWQAPOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.81, ALogP 3.7, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)cc1OC
InChIKey: CGQOBBSLFZKAKM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 500.58, ALogP 2.47, HBA 8, HBD 1, PSA 119.83, QED 0.53
Compound (SMILES): O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCCC1)c1ccccc1
InChIKey: ZPJUZDJCMBHRPM-JZJYNLBNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.45, ALogP 3.86, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: CEEQZUMJDSZWSJ-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 361.9, ALogP 3.32, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIKey: ABWFGJWIRFPJSB-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 303.36, ALogP 3.53, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc2c([N+](=O)[O-])cnn2c1C
InChIKey: JDYWHHZLNHDAON-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.21, ALogP 1.12, HBA 7, HBD 0, PSA 99.63, QED 0.46
Compound (SMILES): CC(=O)Nc1nc(CC(C)C)cc(-c2ccco2)c1C#N
InChIKey: IYGUAUGYXZNYII-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 283.33, ALogP 3.37, HBA 4, HBD 1, PSA 78.92, QED 0.93
Compound (SMILES): Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: RUBGSNGIOBLHOB-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 357.46, ALogP 3.13, HBA 5, HBD 1, PSA 100.63, QED 0.88
Compound (SMILES): CC12CN(Cc3ccccc3)CC(C)(CN(Cc3ccccc3)C1)C2=O
InChIKey: GKEOZRFZPOMNLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.49, ALogP 3.6, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(O)C1CSC(c2ccc(O)c([N+](=O)[O-])c2)N1
InChIKey: WHTBIMRPVIAQET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.27, ALogP 1.09, HBA 6, HBD 3, PSA 112.7, QED 0.56
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1
InChIKey: XEYYFBJKZGAUIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.33, ALogP 0.95, HBA 7, HBD 0, PSA 119.02, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1
InChIKey: IXXITMHMNVKMOT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.35, ALogP 3.07, HBA 6, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): CC(C)N=C(S)NN=C1CCC(c2ccccc2)CC1
InChIKey: LXLVZYXPVLVMHG-SDXDJHTJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.45, ALogP 3.98, HBA 2, HBD 2, PSA 36.75, QED 0.38
Compound (SMILES): CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4C)cc3)nc2s1
InChIKey: YMWLDJSZJXFVMB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.58, ALogP 5.19, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2)NC(=O)N1
InChIKey: LWTNHAJSRLJEEE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.39, ALogP 3.19, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIKey: SLNOYHHARZJQCW-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 437.81, ALogP 2.64, HBA 6, HBD 0, PSA 69.64, QED 0.69
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIKey: JFZQIAPIVLSNQV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.5, ALogP 3.56, HBA 6, HBD 2, PSA 110.28, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Cl)cc1
InChIKey: UKWNPLVBZWDCIL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.96, ALogP 4.06, HBA 5, HBD 3, PSA 66.05, QED 0.34
Compound (SMILES): COc1ccc(C2NC(S)=NC3=C2N2CCC3CC2)cc1
InChIKey: XXELOQLZKYLESI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.42, ALogP 2.56, HBA 4, HBD 2, PSA 36.86, QED 0.82
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NC2CCCC2)cc1
InChIKey: OCGAPHDBOBMQRX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 437.57, ALogP 4.91, HBA 5, HBD 2, PSA 76.24, QED 0.49
Compound (SMILES): O=C1C2C(C(=O)N1c1ccc3c(c1)OCO3)C1C=CC2C12CC2
InChIKey: ZGPBKMNGWPVKJX-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 309.32, ALogP 2.12, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Oc1nnc(Cc2ccccn2)c2ccccc12
InChIKey: SKNGMGFYENXZQO-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 237.26, ALogP 2.32, HBA 4, HBD 1, PSA 58.9, QED 0.74
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2c(C)c1Cl
InChIKey: MFBJDZHOGWNGIV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.83, ALogP 4.3, HBA 3, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): Cc1sc2nc(COC(=O)c3cccc(OC(F)F)c3)nc(O)c2c1C
InChIKey: XQLJTRSKGRULMR-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 380.37, ALogP 3.97, HBA 7, HBD 1, PSA 81.54, QED 0.67