lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)c1
InChIKey: SSOHBSMLZMYBDC-OPEKNORGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.43, ALogP 3.12, HBA 6, HBD 0, PSA 89.18, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1
InChIKey: ATHRHSRBXUPWDM-WSDLNYQXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.52, ALogP 3.6, HBA 9, HBD 2, PSA 145.51, QED 0.24
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2ncnn2C1c1ccc(OCc2ccccc2)cc1
InChIKey: AKIWSHOCTLYUJN-CZIZESTLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.42, ALogP 3.97, HBA 7, HBD 1, PSA 81.76, QED 0.68
Compound (SMILES): Oc1oc(-c2ccco2)nc1/C=N/c1cccc(Cl)c1
InChIKey: OAMUYVRGBUXYCR-LZYBPNLTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.69, ALogP 4.04, HBA 5, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(O)cc2)sc(=S)n1C
InChIKey: KHFNCXASRHCESJ-VGOFMYFVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.4, ALogP 2.59, HBA 6, HBD 2, PSA 66.62, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccco1
InChIKey: LJRVFXVUJFBHJY-FYJGNVAPSA-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 345.36, ALogP 3.45, HBA 6, HBD 0, PSA 69.62, QED 0.52
Compound (SMILES): Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: FSKOZAKNLVZSJY-DEDYPNTBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.86, ALogP 3.33, HBA 4, HBD 0, PSA 23.77, QED 0.81
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)cc1
InChIKey: PZGKEAVCAIEKPC-GYHWCHFESA-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 394.43, ALogP 3.29, HBA 6, HBD 2, PSA 93.29, QED 0.69
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3ccccc3O)sc1CC2
InChIKey: IKIQEDZACVLUJI-RGVLZGJSSA-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 336.42, ALogP 4.37, HBA 5, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): COc1cc(/C=N/N=C(/N)c2nonc2N)cc(Br)c1OCc1cccc(C)c1
InChIKey: SERMSLBHAPXAPJ-NUGSKGIGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.3, ALogP 3.05, HBA 8, HBD 2, PSA 134.14, QED 0.32
Compound (SMILES): NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1
InChIKey: SGFRXCPDEMMQKB-WOJGMQOQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.4, ALogP 2.22, HBA 6, HBD 2, PSA 112.01, QED 0.24
Compound (SMILES): CC1=C(C#N)C(/C=N/OCc2ccc(Cl)cc2)CC(=O)N1
InChIKey: SOGBADBYQLNDFU-QGMBQPNBSA-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 303.75, ALogP 2.78, HBA 4, HBD 1, PSA 74.48, QED 0.69
Compound (SMILES): CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2)c1=O
InChIKey: MAMKTMSXVWCTJR-RQZCQDPDSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.33, ALogP 1.47, HBA 7, HBD 0, PSA 77.44, QED 0.67
Compound (SMILES): Fc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: IGDJAXUAZCYLBC-WPWMEQJKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.55, ALogP 4.24, HBA 8, HBD 1, PSA 78.77, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cc(-c2ccc(Cl)s2)n[nH]1
InChIKey: HXAXVVSEVURBOE-VIZOYTHASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.83, ALogP 3.62, HBA 5, HBD 2, PSA 70.14, QED 0.56
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: RNVUESYUAFPNNN-ZVHZXABRSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 500.01, ALogP 4.46, HBA 7, HBD 2, PSA 105.45, QED 0.29
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21
InChIKey: XWBQBLOYMZISNA-DQSJHHFOSA-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 537.66, ALogP 3.85, HBA 7, HBD 0, PSA 90.2, QED 0.36
Compound (SMILES): COc1ccc(OCC(=O)N/N=C2\CCc3ccccc32)cc1
InChIKey: ZQLZSDDDVCYGEC-HTXNQAPBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.35, ALogP 2.54, HBA 4, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): C=CCOc1ccc(Br)cc1/C=N/O
InChIKey: QUXREYUICQSXSX-KPKJPENVSA-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 256.1, ALogP 2.82, HBA 3, HBD 1, PSA 41.82, QED 0.39
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cccc(OC)c1OC
InChIKey: HTCOARATKMNLEY-OBGWFSINSA-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 372.43, ALogP 3.58, HBA 8, HBD 1, PSA 90.99, QED 0.59
Compound (SMILES): COCCNC(=S)N/N=C(\C)CCc1ccc2c(c1)OCO2
InChIKey: DEVIHGRDRYFCPT-GZTJUZNOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.42, ALogP 1.83, HBA 5, HBD 2, PSA 64.11, QED 0.35
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3F)n2)cc1
InChIKey: NPUQHYFSIXLNCB-DHRITJCHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.45, ALogP 4.41, HBA 9, HBD 3, PSA 109.49, QED 0.26
Compound (SMILES): C=CCn1c(=O)/c(=C2/Sc3cc(OC)ccc3N2C)s/c1=C1\C(=O)N(CC)C(=S)N1C
InChIKey: WOWYMCZAERUCHT-IBPVTIBFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.63, ALogP 1.6, HBA 8, HBD 0, PSA 58.02, QED 0.49
Compound (SMILES): COc1ccccc1/C=N/Nc1nncc2ccccc12
InChIKey: JPRBWRZHUPOJAD-WOJGMQOQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.32, ALogP 3.08, HBA 5, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): NC(=O)N/N=C(/CCCCCC/C(=N\NC(N)=O)c1ccccc1)c1ccccc1
InChIKey: MTTFIFPOMXQPCT-GAHATOAQSA-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 = 27199 nM (pChEMBL 4.570000171661377)
Descriptors: MW 408.51, ALogP 3.47, HBA 4, HBD 4, PSA 134.96, QED 0.26
Compound (SMILES): O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1cccs1
InChIKey: ZGAJCCCOEPQCEO-UUASQNMZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.75, ALogP 2.89, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2C2CCCCC2)c1
InChIKey: RGIJSJMHKOHSMH-MHWRWJLKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 331.4, ALogP 3.4, HBA 7, HBD 1, PSA 86.21, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC
InChIKey: VBKWVQQKOMKNPY-WSDLNYQXSA-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 365.39, ALogP 2.78, HBA 6, HBD 1, PSA 82.04, QED 0.51
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccccc2n1C
InChIKey: VFVBAZHLUXJTOO-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.43, ALogP 3.27, HBA 4, HBD 2, PSA 75.07, QED 0.57
Compound (SMILES): COc1cc(/C=N/N2C(C)CCCC2C)cc(Br)c1O
InChIKey: XDKBVOLVDDNITF-RQZCQDPDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.25, ALogP 3.76, HBA 4, HBD 1, PSA 45.06, QED 0.85
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=N/NC(=O)CC#N)cc1
InChIKey: XVDDBSXNXPQJEM-CPNJWEJPSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5992 nM (pChEMBL 5.21999979019165)
Descriptors: MW 292.34, ALogP 2.82, HBA 4, HBD 1, PSA 68.49, QED 0.68
Compound (SMILES): Oc1ccc(/C=N/N(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: CIYWXCIJGGZEPL-DEDYPNTBSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 31695 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 3.98, HBA 5, HBD 3, PSA 76.29, QED 0.39
Compound (SMILES): C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)COc1ccccc1
InChIKey: GXXHKFQDWGHTHH-FYJGNVAPSA-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 343.36, ALogP 2.73, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccco1
InChIKey: NEGZLVDLFUDVRT-WQLSENKSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 234.28, ALogP 2.5, HBA 4, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): C/C(CC(=O)Nc1ccc(F)cc1F)=N\NC(=O)C(=O)N1CCCCC1
InChIKey: MLKPMLVFRSDXRR-SRZZPIQSSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 366.37, ALogP 1.8, HBA 4, HBD 2, PSA 90.87, QED 0.48
Compound (SMILES): COc1cccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)c1
InChIKey: YCYHSIYAKMPGHZ-GIJQJNRQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.18, ALogP 4.23, HBA 4, HBD 1, PSA 46.51, QED 0.68
Compound (SMILES): COc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1O
InChIKey: YNYOPHJNYDOHFX-JHXFIANCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.53, ALogP 5.07, HBA 5, HBD 1, PSA 62.13, QED 0.55
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(OC)c1
InChIKey: SCNQHLREUCXUKJ-GIDUJCDVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.18, ALogP 1.95, HBA 5, HBD 2, PSA 88.6, QED 0.64
Compound (SMILES): N/C(=N\N=C\c1ccc([N+](=O)[O-])cc1)c1nonc1N
InChIKey: FHMGFNBZNMKHGW-WLRTZDKTSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.23, ALogP 0.3, HBA 8, HBD 2, PSA 158.82, QED 0.35
Compound (SMILES): Cc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccc(Cl)cc1
InChIKey: HLDNTBDDSZYDMO-VLGSPTGOSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.81, ALogP 4.05, HBA 4, HBD 0, PSA 47.5, QED 0.71
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(OCCSc2ccc(Cl)cc2)c(OCC)c1
InChIKey: MNTVKKVDXXLKKV-HYARGMPZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.93, ALogP 4.99, HBA 6, HBD 1, PSA 69.15, QED 0.25
Compound (SMILES): CCC/C(=N\c1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: FKVZKFZYGMBTRE-KGENOOAVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.42, ALogP 4.16, HBA 5, HBD 1, PSA 75.96, QED 0.64
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)c1
InChIKey: WAICUOAKFPZRSL-FOKLQQMPSA-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 419.26, ALogP 4.94, HBA 5, HBD 1, PSA 73.06, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)o1
InChIKey: PPUHUSCGXXVWIA-PXLXIMEGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 2.73, HBA 5, HBD 2, PSA 78.07, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)s1
InChIKey: XLOLSRZLSAYBSR-CXUHLZMHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.79, ALogP 3.4, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIKey: RLHIZSJYBDWVEU-HAVVHWLPSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.91, ALogP 3.83, HBA 9, HBD 1, PSA 90.63, QED 0.22
Compound (SMILES): CCn1c(/C=N/n2cnnc2)nc2ccccc21
InChIKey: SUXAEUUHEMWNQY-VIZOYTHASA-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 240.27, ALogP 1.53, HBA 6, HBD 0, PSA 60.89, QED 0.65
Compound (SMILES): CC/C(=N\NC(=O)c1ccccc1Cl)c1ccc(Br)s1
InChIKey: UQTJKVZJZAJFML-GZTJUZNOSA-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 371.69, ALogP 4.71, HBA 3, HBD 1, PSA 41.46, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)O/N=C2/CC3CCC2(C)C3(C)C)c1
InChIKey: KXEOEKZAZBDEPB-CYVLTUHYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.39, ALogP 4.35, HBA 3, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2)sc2cc(OC)ccc21
InChIKey: SZBQCYVEZHOBMW-VXPUYCOJSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.43, ALogP 2.63, HBA 7, HBD 0, PSA 79.12, QED 0.63
Compound (SMILES): CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1
InChIKey: WACBOZFMUUSWSD-WSDLNYQXSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 386.45, ALogP 3.93, HBA 4, HBD 2, PSA 78.76, QED 0.35
Compound (SMILES): Cc1ccccc1C(=O)N/N=C/c1ccncc1
InChIKey: BRDBULMHZZUPMJ-MHWRWJLKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: BVZDVHBLSQVAHM-ZVHZXABRSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.5, ALogP 3.59, HBA 6, HBD 2, PSA 114.29, QED 0.38
Compound (SMILES): COC(=O)c1ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1
InChIKey: HINAQWZRUFRKQE-GRSHGNNSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.77, ALogP 3.2, HBA 4, HBD 1, PSA 67.76, QED 0.53
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCC3)o1
InChIKey: GNFNGZPSNUXQKP-LZYBPNLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 3.76, HBA 4, HBD 0, PSA 49.29, QED 0.77
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: PSCDFTXFXXANJX-QGOAFFKASA-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 450.29, ALogP 4.15, HBA 6, HBD 1, PSA 106.07, QED 0.36
Compound (SMILES): Cn1c[n+](C)cc1/C=N/O.[I-]
InChIKey: URRPDMCHERJMMW-CDQVLDCRSA-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 140.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.4, QED 0.25
Compound (SMILES): CCn1c(/C(C#N)=N/O)nc2ccccc21
InChIKey: FNQGBDAGOWMUND-NTEUORMPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.23, ALogP 1.76, HBA 5, HBD 1, PSA 74.2, QED 0.47
Compound (SMILES): COc1ccc(-c2c/c(=N\c3ccc(C(=O)O)cc3)c3cc(C)ccc3o2)cc1
InChIKey: PULVLEWVTWLFOE-NJNXFGOHSA-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 385.42, ALogP 5.35, HBA 4, HBD 1, PSA 72.03, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)Cc1ccccc1)c1cccs1
InChIKey: OTHRYGYDZYNCBC-RVDMUPIBSA-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 258.35, ALogP 2.83, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/c1nc2ccccc2[nH]1
InChIKey: UVZPCAOKEYAXCB-LZYBPNLTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.71, ALogP 3.67, HBA 3, HBD 2, PSA 61.27, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccccc1Cl
InChIKey: CSJXTUUPRBJFDK-CIAFOILYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 367.79, ALogP 3.95, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c2O)c(C)c1
InChIKey: YEUUDXBDRLGHEL-SRZZPIQSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.4, ALogP 3.18, HBA 7, HBD 2, PSA 122.65, QED 0.39
Compound (SMILES): COc1ccccc1/N=C/C1=C(O)OC2(CCCCC2)OC1=O
InChIKey: HZYSZBQRQWXKLC-WOJGMQOQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.34, ALogP 3.4, HBA 6, HBD 1, PSA 77.35, QED 0.68
Compound (SMILES): COc1ccccc1/C=N/NC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1
InChIKey: RJEYCXHLEGVJBC-KOEQRZSOSA-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 398.47, ALogP 3.44, HBA 5, HBD 2, PSA 75.08, QED 0.49
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3C)c2C)S(C)(=O)=O)cc1
InChIKey: HANKDBJEIYIABO-MFKUBSTISA-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 452.58, ALogP 3.63, HBA 5, HBD 1, PSA 83.77, QED 0.44
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3c2c(C)nn3-c2ccccc2)c1
InChIKey: WJXPLUYOMQNCMR-MUFRIFMGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.51, ALogP 4.86, HBA 6, HBD 1, PSA 85.06, QED 0.31
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)ccc1OCC#N
InChIKey: HWSFPBDZOPLPHL-WSQAOADOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.55, ALogP 5.19, HBA 7, HBD 0, PSA 87.81, QED 0.42
Compound (SMILES): Cn1/c(=N/N=C/c2ccc(N3CCOCC3)cc2)sc2ccccc21
InChIKey: GCIIWDWHLLBESV-WQNZTSTFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.46, ALogP 3.01, HBA 6, HBD 0, PSA 42.12, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC)cc1
InChIKey: WLOHPFIRQKCIGH-DUDOGNRESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 446.3, ALogP 2.75, HBA 5, HBD 2, PSA 89.02, QED 0.37
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)cc1C
InChIKey: FHYQZCNGVIMWML-XMHGGMMESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.75, ALogP 4.15, HBA 6, HBD 1, PSA 81.26, QED 0.84
Compound (SMILES): Cc1ccnc(N/N=C/c2ccccc2)n1
InChIKey: NBMJAPKGSOJEEE-NTEUORMPSA-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 212.26, ALogP 2.23, HBA 4, HBD 1, PSA 50.17, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc(OC)cc2)c1
InChIKey: RXHAWMBLEZDHBV-KGENOOAVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.57, ALogP 3.16, HBA 8, HBD 1, PSA 89.68, QED 0.42
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIKey: DZRXAOCMVQHUMI-SSDVNMTOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.49, ALogP 3.64, HBA 7, HBD 2, PSA 98.19, QED 0.51
Compound (SMILES): CCCN1C(=O)/C(=N\OCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: SBWQYLUZBQMATM-DAFNUICNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.5, ALogP 3.25, HBA 4, HBD 1, PSA 71, QED 0.75
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: YEKPULUZMRGLSI-LKUDQCMESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.54, ALogP 4.16, HBA 7, HBD 1, PSA 88.43, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1/C=N/n1c(C)nnc1C
InChIKey: KPQHCOZTSINBRV-VGOFMYFVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.17, ALogP 2.55, HBA 5, HBD 0, PSA 52.3, QED 0.82
Compound (SMILES): COc1ccc(CCC(=O)N/N=C\c2cccs2)cc1
InChIKey: GYNQVUHQXZDDSQ-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5914 nM (pChEMBL 5.230000019073486)
Descriptors: MW 288.37, ALogP 2.84, HBA 4, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=S)Nc2cccnc2)cc1
InChIKey: UEQRQDZXCAEJBS-YBFXNURJSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 312.44, ALogP 3.7, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC
InChIKey: ZAOQJIZBQXSYBM-RDRPBHBLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 568.65, ALogP 3.05, HBA 8, HBD 2, PSA 135.63, QED 0.24
Compound (SMILES): Fc1ccccc1-c1cs/c(=N\c2cccnc2)n1CCCn1ccnc1
InChIKey: AHWQMRNCOPKAGT-GFMRDNFCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.46, ALogP 4.27, HBA 6, HBD 0, PSA 48, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(OCC2COCCO2)cc1)c1ccc(Br)cc1
InChIKey: ITGNYSARGJOTTL-SRZZPIQSSA-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 419.28, ALogP 3.01, HBA 5, HBD 1, PSA 69.15, QED 0.58
Compound (SMILES): CC(=O)/C(=N/Nc1cccc(Cl)c1)N1CCOCC1.Cl
InChIKey: LCEKMYCWKGBIKW-UNVLYCKESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.74, ALogP 1.99, HBA 4, HBD 1, PSA 53.93, QED 0.52
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc(Br)cc1
InChIKey: UYVHMKYZWQPRQA-RQZCQDPDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.17, ALogP 3.26, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)cc1
InChIKey: DHKPHKWBWSLFKR-FYJGNVAPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.49, ALogP 4.17, HBA 5, HBD 0, PSA 39.3, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccccn1
InChIKey: RKSPDRGYXVCSEC-SAPNQHFASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.38, ALogP 3.28, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2C)c1
InChIKey: VFFSEEMAXGTGCH-AFUMVMLFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.36, ALogP 4.21, HBA 5, HBD 2, PSA 88.38, QED 0.43