lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCC3CCCCC3)sc2n1
InChIKey: ZMOMPKDRUNGYJL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.46, ALogP 3.81, HBA 4, HBD 2, PSA 68.01, QED 0.9
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CCOc2ccccc2)C1=O
InChIKey: SWTXEVDFRXLPBO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.35, ALogP 2.53, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3F)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: JMCUXIXWQFKTSP-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  4216 nM (pChEMBL 5.375)
Descriptors: MW 344.43, ALogP 3.16, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1
InChIKey: GPLNSIMFPJYBKB-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.93, ALogP 4.14, HBA 7, HBD 0, PSA 98.94, QED 0.48
Compound (SMILES): CCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1
InChIKey: QMOVOKGOQUSZGX-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 363.41, ALogP 2.47, HBA 6, HBD 1, PSA 93.94, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)SCC1=O
InChIKey: AUWFBYRJBSKVGH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.35, ALogP 2.5, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CC(C)CN=C(S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: FVRWEFJDTNGIIA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.5, ALogP 3.29, HBA 4, HBD 1, PSA 51.13, QED 0.39
Compound (SMILES): N#CC(C(=O)CCN1C(=O)C2CC=CCC2C1=O)c1nc2ccccc2[nH]1
InChIKey: JHWPSDWPELTFGM-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 362.39, ALogP 2.08, HBA 5, HBD 1, PSA 106.92, QED 0.65
Compound (SMILES): CN(C(=O)C(C)(C)C)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: CENLKNCFMZTECF-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 380.49, ALogP 3.66, HBA 3, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIKey: ZZDWFCDBUSGWEF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.4, ALogP 3.28, HBA 5, HBD 0, PSA 76.3, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc([N+](=O)[O-])cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: JDAGQSBEKGIRTM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 529.56, ALogP 1.97, HBA 8, HBD 3, PSA 195.8, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccco1
InChIKey: NPZFKJTWPRNAMI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.42, ALogP 4.28, HBA 7, HBD 1, PSA 87, QED 0.64
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CC=C(n2c(O)nc3ccccc32)CC1
InChIKey: QXIDHQKQNQWYQW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.43, ALogP 4.14, HBA 4, HBD 2, PSA 70.39, QED 0.72
Compound (SMILES): N=C(N)n1c(N)nc2ccccc2c1=O
InChIKey: KHMFDNNLZITWIJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 203.21, ALogP -0.28, HBA 5, HBD 3, PSA 110.78, QED 0.4
Compound (SMILES): Cc1ccc(C)c(-c2ccc(=O)n(Cc3c(F)cccc3Cl)n2)c1
InChIKey: GIXUTTQGVXDIJX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.8, ALogP 4.37, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC(Cc1cccs1)N=C(S)Nc1ccc(Cl)cc1
InChIKey: JLVIXEGSFIYTLB-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 310.88, ALogP 4.73, HBA 2, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CN1CCN(Cc2c(O)ccc3cc(Br)ccc23)CC1
InChIKey: AWPWKYKUKZMFHZ-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 335.25, ALogP 3.06, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C1CCC/C1=C/Nc1ccc2c(c1)OCO2
InChIKey: HLQZUQUNXAWLIS-CLFYSBASSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 231.25, ALogP 2.46, HBA 4, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC(=O)c1c(C)nc(S)c(C#N)c1-c1ccc(F)cc1
InChIKey: VJYLMYJHNSSPIA-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 286.33, ALogP 3.56, HBA 4, HBD 1, PSA 53.75, QED 0.68
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccccc3)=NC2=O)cc(Cl)c1O
InChIKey: KYHLHALXRRGNDS-ZROIWOOFSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  55660 nM (pChEMBL 4.254000186920166)
Descriptors: MW 360.82, ALogP 4.14, HBA 5, HBD 2, PSA 70.92, QED 0.8
Compound (SMILES): CNc1oc(C)nc1S(=O)(=O)c1ccccc1
InChIKey: MQWTWKBOHKHUHH-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 252.29, ALogP 1.86, HBA 5, HBD 1, PSA 72.2, QED 0.9
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2cccnc2)cc1
InChIKey: ILHFBPUXQADJQV-BQYQJAHWSA-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 234.26, ALogP 2.85, HBA 3, HBD 0, PSA 53.75, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)N1CCCCCC1
InChIKey: TWWWTDHQHFTTNM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.42, ALogP 3.43, HBA 3, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1
InChIKey: YJBPBQKKFDFBDV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.93, ALogP 2.65, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)COc2c(C)cc(C)cc2C)cc1
InChIKey: VPNPVLVXKPRPCZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.48, ALogP 5.12, HBA 3, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)c1nc2ccc[nH]c-2n1
InChIKey: PJXDUYVISXRGNQ-DHZHZOJOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.72, ALogP 3.63, HBA 3, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(Cl)cc1Cl
InChIKey: LCTRVSCADYNEFU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.23, ALogP 3.26, HBA 5, HBD 2, PSA 101.93, QED 0.81
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCC(C(=O)OCC)CC1
InChIKey: NOCYTWBWMGOMSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.39, ALogP 3.71, HBA 6, HBD 2, PSA 100.73, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)C(C)Sc2nc(=O)cc(N)n2-c2ccccc2)cc1
InChIKey: MNDWVQFAJVPHSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.47, ALogP 3.24, HBA 6, HBD 2, PSA 90.01, QED 0.52
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCCc2ccccc21
InChIKey: OQJDZHBUVCELLP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.91, ALogP 4.62, HBA 5, HBD 0, PSA 46.84, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIKey: FEZBUXNLIHPXSP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.34, ALogP 4.19, HBA 5, HBD 0, PSA 64.84, QED 0.59
Compound (SMILES): COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: WLIVKEFFSHOFOQ-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 340.49, ALogP 4.35, HBA 2, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3OC)ccc21
InChIKey: WBOSXSNXBNIAIT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.44, ALogP 4.84, HBA 4, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1
InChIKey: LXESIHXAHQMYGN-HSTJUUNISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.47, ALogP 0.98, HBA 8, HBD 2, PSA 166.46, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)cc1
InChIKey: VZAPEIIJQBNTTR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.4, ALogP 3.46, HBA 8, HBD 3, PSA 128.23, QED 0.53
Compound (SMILES): CCCN(S(=O)(=O)c1ccc(OCC)cc1)S(=O)(=O)c1cccs1
InChIKey: UQGKBVLUHDBVOG-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 389.52, ALogP 2.94, HBA 6, HBD 0, PSA 80.75, QED 0.69
Compound (SMILES): CC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: QAHOJPMILKVSAA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 217.29, ALogP 3.2, HBA 3, HBD 1, PSA 43.09, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: NAOXBOVBWWJPHN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.57, ALogP 4.34, HBA 6, HBD 2, PSA 103.87, QED 0.38
Compound (SMILES): O=C(CSc1nnc2ccccn12)NCCN1C(=O)CSC1=O
InChIKey: UUWOOHFTPQGGKI-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 351.41, ALogP 0.63, HBA 8, HBD 1, PSA 96.67, QED 0.76
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: TVAOBIWTYHTQRV-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 375.35, ALogP 4.9, HBA 3, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12
InChIKey: GIXSMPKPLALJDT-CSRRBGRWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 538.64, ALogP 3.73, HBA 8, HBD 2, PSA 117.89, QED 0.22
Compound (SMILES): Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccccc3)ccc12
InChIKey: NUWZWXYSZGAPCD-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.35, ALogP 2.9, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): CC1CCC(C(C)C)C(OP(=O)(Nc2ccccn2)c2ccccc2)C1
InChIKey: ZOUQTPPIGLPWOG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.45, ALogP 5.49, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: LXRNPLQXTWJKIP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7223 nM (pChEMBL 5.139999866485596)
Descriptors: MW 334.34, ALogP 3.99, HBA 5, HBD 2, PSA 97.16, QED 0.54
Compound (SMILES): S=C(NCC1CCCO1)Nc1cc(Cl)c(Cl)cc1Cl
InChIKey: CLKQVGWEIQPDRP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14469.73 nM (pChEMBL 4.840000152587891)
Descriptors: MW 339.68, ALogP 4.11, HBA 2, HBD 2, PSA 33.29, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIKey: DFRXLJWDCXUCAS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.42, ALogP 1.17, HBA 9, HBD 3, PSA 142.62, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: LSSSNXOMXMKVDH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.56, ALogP 3.87, HBA 6, HBD 0, PSA 66.4, QED 0.49
Compound (SMILES): COc1cnc(N(C)C)nc1Sc1cccc(Cl)c1
InChIKey: LBAFURBQIAJSLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.8, ALogP 3.36, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)NCCC3=CCCCC3)n2)cc1
InChIKey: SOMRPQCTJOOXRS-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 325.42, ALogP 2.66, HBA 5, HBD 1, PSA 72.7, QED 0.83
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4ccco4)cc1c32
InChIKey: RTRQAZJMUXWULD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.33, ALogP 3.22, HBA 5, HBD 0, PSA 76.82, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1
InChIKey: KQYRMZUHUNAFOD-ORAYPTAESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.41, ALogP 1.82, HBA 6, HBD 5, PSA 101.82, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: DZOUFLUGHFQRHP-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 294.36, ALogP 3.38, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): CC1CCCCN1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: JJYZSKBGDRSDGJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.36, ALogP 1.91, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(C)cc1
InChIKey: FKIRZWRFOKFSBX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 4.1, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): CC(C)OCCCNC(=O)CCCN1C(=O)CCn2nc(-c3cccn3C)cc21
InChIKey: GSWZENAGDAHIKN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.51, ALogP 2.34, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4cccc(Cl)c4)o3)nc2c1
InChIKey: YNAKLMDEWODBEI-RVDMUPIBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.82, ALogP 5.85, HBA 3, HBD 1, PSA 65.61, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(F)cc1
InChIKey: IUTILVWUSCDHFX-KRWDZBQOSA-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 407.83, ALogP 3.46, HBA 4, HBD 2, PSA 101.34, QED 0.54
Compound (SMILES): O=C(CCSCc1cccc(Cl)c1)NCCc1ccccc1
InChIKey: RURXCDAXKWUNCM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.88, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)NCc3ccccc3)C2)c1C
InChIKey: WOLPDLDVVLJEAU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 2.02, HBA 5, HBD 1, PSA 68.51, QED 0.92
Compound (SMILES): CC1=C(C(=O)N2CCc3ccccc32)C2(CCC(C)CC2)OC1=O
InChIKey: FXINSMIXRSMMNM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.4, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): Cc1nn(C)c(C)c1CN(Cc1nc(-c2ccc(F)cc2F)oc1C)C1CC1
InChIKey: ZJIRROAXSKOWMV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.45, ALogP 4.44, HBA 5, HBD 0, PSA 47.09, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2
InChIKey: GXQVFGHDBTVPLR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 300.31, ALogP 2.92, HBA 5, HBD 1, PSA 73.59, QED 0.86
Compound (SMILES): Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCSc1ccccc1Cl
InChIKey: WUAQPNINNXUIKY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.85, ALogP 4.99, HBA 4, HBD 1, PSA 72.24, QED 0.45
Compound (SMILES): COc1ccc(OCCn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1
InChIKey: BKCCDJTXHQFWQU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.54, ALogP 4.09, HBA 7, HBD 0, PSA 66.24, QED 0.63
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCN(c2ccccn2)CC1
InChIKey: SFCMHKMQHYHCNL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 2.06, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1
InChIKey: SHRXNOXHULSZED-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.37, ALogP 5.49, HBA 7, HBD 0, PSA 73.81, QED 0.24
Compound (SMILES): CCc1nnc(NC(=O)/C=C/c2cccs2)s1
InChIKey: FPYBOUGXZZNVKX-AATRIKPKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.36, ALogP 2.81, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): COc1nc(C(=N)NO)nc(N2CCCCC2)n1
InChIKey: NGYYAZPHRXDUDE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.28, ALogP 0.17, HBA 7, HBD 3, PSA 107.25, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIKey: GQPJFGVMPNCNLR-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 398.46, ALogP 2.8, HBA 6, HBD 2, PSA 102.32, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCCO1
InChIKey: HYYXNIFDETUMBX-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 338.41, ALogP 2.78, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCCC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C
InChIKey: HNPXEKAXUIALNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.46, ALogP 4.71, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: PWTOOXYZLCONBH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.4, ALogP 1.43, HBA 5, HBD 0, PSA 80.06, QED 0.83
Compound (SMILES): Cc1cc(C)cc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c1
InChIKey: PPCMEZBVJXBYAT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.36, ALogP 3.9, HBA 5, HBD 1, PSA 75.27, QED 0.73
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F
InChIKey: YUVZHFNSYKQLIJ-GZTJUZNOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 4.52, HBA 4, HBD 1, PSA 57.82, QED 0.52
Compound (SMILES): O=C1c2ccccc2CCCC12N=NCC2c1cccc2ccccc12
InChIKey: QQKNZXTUPKTGRU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.43, ALogP 5.35, HBA 3, HBD 0, PSA 41.79, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C(C)(C)C)C2
InChIKey: JELRSPJGLHCERQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.5, ALogP 4.07, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)cc1
InChIKey: PYEOEQNWKWVZFZ-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 313.29, ALogP 3.14, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cccc4s3)cc2)CC1
InChIKey: ZLSBQISVXSOJGH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 503.61, ALogP 2.82, HBA 8, HBD 2, PSA 120.94, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3ccccc3c2)oc1C
InChIKey: RZWXIPHSWSQCFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.31, ALogP 4.3, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIKey: QGKSYDLEVHNPRD-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 444.6, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1cccnc1
InChIKey: POYYNTBOGURDSF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 341.39, ALogP 2.56, HBA 6, HBD 0, PSA 64.02, QED 0.86
Compound (SMILES): C=CCOc1ccc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1OC
InChIKey: GHMVKGMJYQVTSS-BKPRWIHQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 24520 nM (pChEMBL 4.610000133514404)
Descriptors: MW 434.5, ALogP 2.27, HBA 8, HBD 1, PSA 121.48, QED 0.54
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1Cl
InChIKey: PMKOIFYHVJUWJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.22, ALogP 4.33, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): C=CCOc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: HMVBNBQTLYSITD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 259.35, ALogP 3.31, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1ccc(-n2cc(CN[C@H]3CC[C@H](O)CC3)c(-c3cccc(F)c3)n2)cc1
InChIKey: PKMNJNBSKMAENZ-XUTJKUGGSA-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 395.48, ALogP 4.08, HBA 5, HBD 2, PSA 59.31, QED 0.66
Compound (SMILES): O=C(CN(C(=O)CSc1nc2ccccc2o1)c1cccc(F)c1)NC1CCCCC1
InChIKey: DCGBWGOOLFEARR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.53, ALogP 4.54, HBA 5, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): CCOCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21
InChIKey: NOUBTBVLOGFKPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 507.62, ALogP 4.57, HBA 9, HBD 2, PSA 121.36, QED 0.26
Compound (SMILES): CCO/C(O)=C1/C(CC)=Nc2ccccc2N=C1NS(=O)(=O)c1cc(Br)ccc1Br
InChIKey: XIOCLADQZPNKDP-ZZEZOPTASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 557.26, ALogP 5.52, HBA 6, HBD 2, PSA 100.35, QED 0.47
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIKey: VXANNCVPIPPTJK-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.42, ALogP 5.26, HBA 6, HBD 0, PSA 91.81, QED 0.24
Compound (SMILES): CC(=O)c1sc2nc(SCC(=O)N3CCCCC3)nc(O)c2c1C
InChIKey: PLBWVSJDZDWQGO-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 365.48, ALogP 3.01, HBA 7, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1
InChIKey: ABQYLHOVDFNHIS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.67, ALogP 3.39, HBA 7, HBD 2, PSA 131.11, QED 0.43