lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O
InChIKey: BDYIBNLTWCWDBK-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 453.54, ALogP 4.73, HBA 5, HBD 2, PSA 109.75, QED 0.48
Compound (SMILES): O=C(O)/C=C/C(=O)NCc1ccccn1
InChIKey: FOQZNKXNPAOEFO-SNAWJCMRSA-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 206.2, ALogP 0.34, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc(Br)s2)s1
InChIKey: LIUGTYRLGGLNLO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.41, ALogP 5.7, HBA 7, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): COCCNC(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: PSRAOBZDQXUKGM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.36, ALogP 1.95, HBA 6, HBD 1, PSA 103.47, QED 0.27
Compound (SMILES): Cn1cc(CN2CCCCC2CO)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: QNJFHKLVLNKAQV-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  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 377.49, ALogP 4.23, HBA 5, HBD 1, PSA 50.52, QED 0.7
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnnn1-c1ccc(C)c(C)c1
InChIKey: PYIVOBTZWITADV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.42, ALogP 1.05, HBA 8, HBD 1, PSA 99, QED 0.59
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1N(C(C)=O)C(C)=O
InChIKey: MHVLKEBYKIKILD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.32, ALogP 1.08, HBA 8, HBD 1, PSA 123.22, QED 0.75
Compound (SMILES): CC1(C)C2CCC1(C)C(OCCNCCOC(=O)Nc1ccccc1)C2
InChIKey: LBEOWKDSFZCIPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.5, ALogP 4.06, HBA 4, HBD 2, PSA 59.59, QED 0.69
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)C1
InChIKey: WXSRQGYBCDFLLC-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 431.58, ALogP 3.48, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): CCOc1ccc(CNC(=O)CCSCc2ccccc2F)cc1OC
InChIKey: ZBSGGTKJSSLSBU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.48, ALogP 4.17, HBA 4, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc(-c2ccccc2)cc1
InChIKey: BGAKQXMOCSGVOW-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 411.49, ALogP 5.86, HBA 5, HBD 1, PSA 71.78, QED 0.28
Compound (SMILES): N#CC1=C(N)NC(SCc2ccccc2)=C(C#N)C12CCCC2
InChIKey: ZROBWGKMOVQLEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.44, ALogP 3.51, HBA 5, HBD 2, PSA 85.63, QED 0.89
Compound (SMILES): CC1CCN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC1
InChIKey: CPIRHWCEODUUCJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.46, ALogP 2.88, HBA 5, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C
InChIKey: TWXPEXJKXQXRFR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 443.53, ALogP 3.12, HBA 6, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1c2ccccc2CCc2ccccc21
InChIKey: SNTJAIBNZNZLCR-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 466.55, ALogP 3.64, HBA 7, HBD 0, PSA 76.38, QED 0.46
Compound (SMILES): COc1cc(Nc2ccccn2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FNFQQGLPQNWHOU-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 387.36, ALogP 5.1, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCCN1CCOCC1
InChIKey: HQIJGXCNMPJBDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.32, ALogP 3.85, HBA 6, HBD 1, PSA 63.69, QED 0.55
Compound (SMILES): Cc1cc(OCC[N+]2(C)CCCCC2)nc2ccccc12.[I-]
InChIKey: YLZZFUPZQUZALS-UHFFFAOYSA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 285.41, ALogP 3.55, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)CSc4nnc(C)o4)C3)ccc2c1
InChIKey: CFXRXINUUHOBNR-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 425.51, ALogP 3.75, HBA 7, HBD 0, PSA 85.53, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(c2ncccn2)C1
InChIKey: UGUQNIOHENGKEB-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 350.34, ALogP 3.35, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1ccc(-n2nc3c4c(ccc3c2O)C(=O)c2ccccc2C4=O)cc1
InChIKey: YAPCVZONUXMEAT-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 354.37, ALogP 3.81, HBA 5, HBD 1, PSA 72.19, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)c1csc2c1CCCC2
InChIKey: CCGUFCDCFKJZIC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.38, ALogP 4.19, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: OGFLEYWTLFIGRT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.33, ALogP 3.03, HBA 5, HBD 0, PSA 59.73, QED 0.63
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccc(Cl)cc1
InChIKey: AXDWJMBRHVPJJE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.93, ALogP 6.3, HBA 6, HBD 2, PSA 85.19, QED 0.29
Compound (SMILES): Cc1n[nH]c2c1C(c1cccs1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: NMANVLJNTCKPBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.43, ALogP 4.63, HBA 4, HBD 2, PSA 61.27, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1
InChIKey: VEQOEIFRJLOMNJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.26, ALogP 2.64, HBA 5, HBD 2, PSA 106.39, QED 0.66
Compound (SMILES): CCCCC(=O)NN/C=C1/C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: UMWBJOOOUDNMHH-OWBHPGMISA-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 362.43, ALogP 1.65, HBA 5, HBD 3, PSA 107.61, QED 0.26
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)c1
InChIKey: NKUKNFAIHPSEQQ-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 345.36, ALogP 2.89, HBA 6, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): O=C(NC1=NCCS1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: ZFRKOHPNQZAMPX-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 339.45, ALogP 3.8, HBA 5, HBD 1, PSA 54.35, QED 0.77
Compound (SMILES): CCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: VBCPYLFLSHYCIC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 415.53, ALogP 4.02, HBA 5, HBD 3, PSA 100.43, QED 0.38
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccno2)c2cc([N+](=O)[O-])ccc2n1C
InChIKey: JATWBDGVMHEUSX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.31, ALogP 2.5, HBA 8, HBD 1, PSA 129.5, QED 0.42
Compound (SMILES): c1ccc(Nc2nc(N3CCCCC3)nc(N3CCNCC3)n2)cc1
InChIKey: VEJZPHVTWOPCRO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.45, ALogP 2.02, HBA 7, HBD 2, PSA 69.21, QED 0.88
Compound (SMILES): c1ccc(Cn2c(NCc3ccccn3)nc3ccccc32)cc1
InChIKey: BOWMCSHKWFSTMZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.39, ALogP 4.09, HBA 4, HBD 1, PSA 42.74, QED 0.6
Compound (SMILES): CSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: GTRWSTBFARSWCZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.26, ALogP 3.21, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21
InChIKey: OOTUNTOVVJLPRW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 4.08, HBA 5, HBD 1, PSA 48.31, QED 0.71
Compound (SMILES): COCCn1c(SCc2cc(C(C)=O)ccc2OC)nc2cc(Cl)ccc2c1=O
InChIKey: TUAUBQRYTGQYHG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.93, ALogP 4.2, HBA 7, HBD 0, PSA 70.42, QED 0.3
Compound (SMILES): Cc1cc(C)c(C(=O)NNC(=O)c2cccnc2)c(C)c1
InChIKey: CGBOSTIWCGFSPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 2.08, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): C=CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1
InChIKey: ZBOKCOVIFSSXFW-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 281.31, ALogP 3.07, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCc2ccccc21
InChIKey: FCRWFNRBWVZVDN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.48, ALogP 3.88, HBA 7, HBD 0, PSA 81.35, QED 0.44
Compound (SMILES): CN(C)c1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NZUPTIDAKYYKGC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.38, ALogP 2.82, HBA 5, HBD 1, PSA 88.12, QED 0.88
Compound (SMILES): Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccc(Br)cc1
InChIKey: KRLXBSPQKFFQGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.33, ALogP 4.47, HBA 4, HBD 0, PSA 48.94, QED 0.27
Compound (SMILES): Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1
InChIKey: BWYYXCRRPOZPGZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.63, ALogP 4.41, HBA 4, HBD 1, PSA 32.67, QED 0.55
Compound (SMILES): COC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1
InChIKey: MJPOGLKYICRFMO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.53, ALogP 3.61, HBA 9, HBD 1, PSA 100.05, QED 0.61
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c(C)n1CC1CCCO1
InChIKey: VZZHIVBYNGMNNV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.58, ALogP 4.85, HBA 8, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC(C)CCc1ccco1)CO2
InChIKey: YSEQYHLUZCKCHI-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 365.43, ALogP 3.48, HBA 5, HBD 1, PSA 69.29, QED 0.73
Compound (SMILES): CC(=O)Nc1c(O)nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)nc1O
InChIKey: WXGWNUUVLVEQFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.55, ALogP 2.72, HBA 11, HBD 4, PSA 150.22, QED 0.22
Compound (SMILES): COCC(C)N=C(S)Nc1ccccc1[N+](=O)[O-]
InChIKey: BOWSQYGLNHXJGQ-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 269.33, ALogP 2.33, HBA 4, HBD 2, PSA 76.76, QED 0.28
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)Nc1cccc(Cl)c1
InChIKey: ITLJEHBRIVUUSG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 566.44, ALogP 4.44, HBA 6, HBD 1, PSA 96.02, QED 0.43
Compound (SMILES): COc1cc(OC)cc(C(=O)N2c3ccc(F)cc3CCC2C)c1
InChIKey: DXQQHBYXGNQJSR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.37, ALogP 3.82, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIKey: JQNWZAXOHKJZFS-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 547.61, ALogP 4.52, HBA 7, HBD 1, PSA 106.64, QED 0.33
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: VYYLWIPLYADYKR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.4, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccco1
InChIKey: RLQMVWSHVCUNKE-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 398.87, ALogP 2.41, HBA 5, HBD 1, PSA 88.85, QED 0.77
Compound (SMILES): COCCCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccco1
InChIKey: QSTKXTSGSOPEQM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.5, ALogP 2.93, HBA 7, HBD 0, PSA 73.39, QED 0.52
Compound (SMILES): CC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: BFNYOOCMFPHLMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.41, ALogP 4.36, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(C)c(C)c2)no1
InChIKey: VDTDYTVCDJVJIE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.28, ALogP 3.24, HBA 3, HBD 2, PSA 67.16, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2c([S-])n(-c3ccc(C)cc3)c3cccc[n+]23)cc1
InChIKey: FXFGYHRBMBDPGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.51, ALogP 3.37, HBA 4, HBD 1, PSA 47.36, QED 0.41
Compound (SMILES): Cl.NC1=NC(Nc2ccc(Br)cc2)=NC2(CCCCC2)N1
InChIKey: MVFDVXAZPYWSDP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): C=C(C)COc1ccc(-c2ncncc2-c2ccccc2OC)c(O)c1
InChIKey: AIJXJIIIVJEITK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 4.48, HBA 5, HBD 1, PSA 64.47, QED 0.67
Compound (SMILES): CN(Cc1ccccc1)c1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIKey: ATJCYGWSOINSSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 525.4, ALogP 4.27, HBA 5, HBD 2, PSA 118.57, QED 0.3
Compound (SMILES): O=C(NCCc1csc(-c2ccccc2)n1)c1ccccc1F
InChIKey: NQUCRBBKCZQARP-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 326.4, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN=C(S)Nc1ccc(Br)cc1
InChIKey: RMHOFVOPHVEJKQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 245.15, ALogP 2.78, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): CCS(=O)(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: XJVSMEKLAXUOSM-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 266.37, ALogP 1.93, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): NC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1
InChIKey: UODFUGDMSUIRRE-YVEFUNNKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.38, ALogP 1.78, HBA 6, HBD 2, PSA 111.99, QED 0.73
Compound (SMILES): CCCC(=O)Nc1nc(C)c(C(C)=O)s1
InChIKey: KMMFETCHQUVWOV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 226.3, ALogP 2.39, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1
InChIKey: UDVWXXKUVFFLEB-BUOZRGFLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.46, ALogP 3.49, HBA 6, HBD 2, PSA 79.23, QED 0.75
Compound (SMILES): CN(CCOC(=O)c1ccccc1)Cc1ccccc1.Cl
InChIKey: IMYXRFIPBWRGQU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.34, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCOCCn1c(-c2ccccc2)nc2ccccc21
InChIKey: VWGCYXFUCSSBFJ-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 266.34, ALogP 3.74, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)NCCCl
InChIKey: ILQGNNBOIUJWGL-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 228.68, ALogP 2.06, HBA 2, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cccc2nonc12
InChIKey: OOQUUOKFFCIKFP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.25, ALogP 1.27, HBA 8, HBD 1, PSA 128.98, QED 0.57
Compound (SMILES): O=C(c1coc2ccc(O)cc12)C1CC1
InChIKey: CIIPYHBBQOLDAR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.21, ALogP 2.73, HBA 3, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): CC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1
InChIKey: CZTLNKDRDKKKGJ-FXYWYECCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 5.28, HBA 3, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: FJWFKZSMLBSIAT-LFVJCYFKSA-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 464.48, ALogP 5.21, HBA 4, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OC
InChIKey: FOPXCFFROVQCKO-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 448.43, ALogP 4.07, HBA 7, HBD 2, PSA 119.86, QED 0.31
Compound (SMILES): CCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIKey: SJAIZBBQKZMZCM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.51, ALogP 3.16, HBA 7, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2C)cc1
InChIKey: MDDXTRQRJMJRPR-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 296.4, ALogP 3.48, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(N3C(=O)CCC3=O)cc12
InChIKey: SSRRHOKSULXKMG-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 337.42, ALogP 3.43, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(C)cc4)n4c3CCC4)n2)cc1.[Cl-]
InChIKey: ODQVNEZPEVMABT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.57, ALogP 4.77, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): Cc1cc(OCC(=O)Nc2nnc(C3CC3)s2)ccc1[N+](=O)[O-]
InChIKey: RGJBFLJENHKRHN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.36, ALogP 2.65, HBA 7, HBD 1, PSA 107.25, QED 0.64
Compound (SMILES): COC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
InChIKey: XZHUPIKVUNTZKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.3, ALogP 1.27, HBA 6, HBD 1, PSA 84.66, QED 0.84
Compound (SMILES): O=C(/C(=C(\[S-])Nc1ccccc1F)[n+]1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: YUXSRNBQPXVBAN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.52, ALogP 5.45, HBA 3, HBD 1, PSA 32.98, QED 0.19
Compound (SMILES): CCOC(=O)c1cnn(Cc2ccc(C)cc2)c1N
InChIKey: GRZBHWKKQUNVTJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.31, ALogP 2, HBA 5, HBD 1, PSA 70.14, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)NCCNS(=O)(=O)c2ccccc2)cc1
InChIKey: GNAFDVTWNRXNCB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.61, ALogP 0.98, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): CCN(C(=O)Cc1ccc(Br)cc1)C1CCCCC1
InChIKey: YJXXJBXJXGFAOK-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 324.26, ALogP 4.17, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)no1
InChIKey: JRAUGMRLZNEWNP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.46, ALogP 3.83, HBA 7, HBD 1, PSA 85.32, QED 0.54
Compound (SMILES): COC(CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3)OC
InChIKey: UFDKVXFROJACKH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.45, ALogP 3.33, HBA 8, HBD 0, PSA 79.5, QED 0.38
Compound (SMILES): COCCCNC(=O)Cn1cc(C(C)=O)c2ccccc21
InChIKey: KYMDXLRZDSECFE-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 288.35, ALogP 2, HBA 4, HBD 1, PSA 60.33, QED 0.63
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
InChIKey: QRKKRZLARXFWKP-SYQKMTEESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3124.82 nM (pChEMBL 5.5)
Descriptors: MW 522.61, ALogP 3.98, HBA 5, HBD 2, PSA 114.09, QED 0.46
Compound (SMILES): CCn1c(COc2ccc(C)cc2)nnc1SCc1nc2ccccc2[nH]1
InChIKey: MLQKTJIAESUVMS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.49, ALogP 4.35, HBA 6, HBD 1, PSA 68.62, QED 0.48
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1
InChIKey: ZYBTYRDTEXNYES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 507.61, ALogP 3.9, HBA 5, HBD 1, PSA 96.02, QED 0.47
Compound (SMILES): Cc1nc(C)c(C(=O)NCc2ccccc2Cl)o1
InChIKey: ZULQWKVBYTYGFM-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 264.71, ALogP 2.87, HBA 3, HBD 1, PSA 55.13, QED 0.93