lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C2CC=C(/C=N/NC(=S)Nc3cccnc3)C1C2
InChIKey: WSRBTYPEPFHIJJ-GIJQJNRQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.43, ALogP 3.35, HBA 3, HBD 2, PSA 49.31, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIKey: MIRUIMTXOBSBNQ-YBFXNURJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 370.37, ALogP 2.48, HBA 6, HBD 3, PSA 133.93, QED 0.39
Compound (SMILES): CN(/N=C/c1cccnc1)c1cnc2ccccc2n1
InChIKey: XDCSSXMPPBUTQH-VCHYOVAHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.3, ALogP 2.5, HBA 5, HBD 0, PSA 54.27, QED 0.54
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: KEPULMVYCWUGHG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.42, ALogP 4.71, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): O=C(N/N=C\c1c(O)ccc2ccccc12)c1cncc(Br)c1
InChIKey: IWOHZWZWRCQEFS-JMIUGGIZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.21, ALogP 3.47, HBA 4, HBD 2, PSA 74.58, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCN(CCNC=C3C(=O)CC(c4ccccc4)CC3=O)CC2)cc1
InChIKey: OCXIGRMXTNYAHS-QQTULTPQSA-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 534.68, ALogP 3.37, HBA 7, HBD 2, PSA 90.98, QED 0.17
Compound (SMILES): C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1
InChIKey: UBQWKZBWKZJBQL-XQNSMLJCSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.4, ALogP 3.75, HBA 3, HBD 1, PSA 54.35, QED 0.57
Compound (SMILES): C(=N/n1cnnc1)\c1ccc2c(c1)OCO2
InChIKey: JWJCLWJMCDPESU-YIXHJXPBSA-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 216.2, ALogP 0.89, HBA 6, HBD 0, PSA 61.53, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1[nH]ncc1Br
InChIKey: RYOGCKFRROOKCP-CNHKJKLMSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 407.66, ALogP 3.08, HBA 5, HBD 2, PSA 87.96, QED 0.51
Compound (SMILES): CCOC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12
InChIKey: AYSNRNQSZBVSDS-HZHRSRAPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.46, ALogP 4.5, HBA 5, HBD 1, PSA 64.85, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3ccc4c(c3)OCO4)c3ccccc3n2)c(OC)c1
InChIKey: FTCGMANTUWVKFZ-MZJWZYIUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.47, ALogP 4.41, HBA 7, HBD 1, PSA 91.27, QED 0.34
Compound (SMILES): O=C(/C(=N/N=C/c1ccc(O)c(O)c1)c1ccccc1)c1ccccc1
InChIKey: PTPHBFWUIVDPAV-DAEAJKMYSA-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 344.37, ALogP 3.8, HBA 5, HBD 2, PSA 82.25, QED 0.32
Compound (SMILES): Cc1ccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)cc1
InChIKey: IGXHLCOSVWDNBY-SFQUDFHCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 283.29, ALogP 0.76, HBA 6, HBD 2, PSA 88.38, QED 0.8
Compound (SMILES): CCC/C(=N\NC(=O)c1csc(C)c1C)c1cccs1
InChIKey: NHIWJBQADXGQLQ-DTQAZKPQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.46, ALogP 4.36, HBA 4, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2)c1
InChIKey: NPRJJAFUALVABT-VULFUBBASA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=S1(=O)N=C(N/N=C/c2cccs2)c2ccccc21
InChIKey: MRWRDNMNWFHKLH-MDWZMJQESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.36, ALogP 1.82, HBA 5, HBD 1, PSA 70.89, QED 0.68
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIKey: QJVJBHBNVMMIMD-AWQFTUOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.28, ALogP 3.12, HBA 6, HBD 1, PSA 75.66, QED 0.5
Compound (SMILES): CC(/C=N/N1CCN(c2ccccn2)CC1)=C\c1ccccc1
InChIKey: FDTHOQYEJBUJJE-JQILVBFNSA-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 306.41, ALogP 3.29, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)CC#N)c1cc2ccccc2oc1=O
InChIKey: JPZQXOYJOKWQHO-CXUHLZMHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.26, ALogP 1.55, HBA 5, HBD 1, PSA 95.46, QED 0.52
Compound (SMILES): COCCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21
InChIKey: PQUFKXBRNFTINI-XDOYNYLZSA-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 478.55, ALogP 2.23, HBA 10, HBD 1, PSA 125.02, QED 0.46
Compound (SMILES): COc1cc(NC(=O)C/C(C)=N/NC(=O)Cc2ccccc2)c(OC)cc1Cl
InChIKey: KXGTVCVXRSPMJH-YDZHTSKRSA-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 403.87, ALogP 3.42, HBA 5, HBD 2, PSA 89.02, QED 0.52
Compound (SMILES): O=C1CC(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])=NN1
InChIKey: YPBTZCDTDKRQIG-NTUHNPAUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.25, ALogP 0.31, HBA 6, HBD 2, PSA 126.06, QED 0.46
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OJCNVMZUZCVQQE-FYJGNVAPSA-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 383.41, ALogP 2.8, HBA 6, HBD 2, PSA 116.94, QED 0.43
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIKey: KUYSIZZENKPQNY-WSDLNYQXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 544.82, ALogP 2.47, HBA 7, HBD 1, PSA 125.22, QED 0.32
Compound (SMILES): O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccccc1O
InChIKey: SRDQZKOTFWRBLC-DJKKODMXSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 308.26, ALogP 3.17, HBA 3, HBD 2, PSA 61.69, QED 0.68
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)COc2ccccc2-c2ccccc2)cc1
InChIKey: ALCDRILYESVMBT-LFVJCYFKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.44, ALogP 4.28, HBA 4, HBD 1, PSA 59.92, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: RKOOOBDBWORDFJ-BUVRLJJBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.5, ALogP 3.69, HBA 8, HBD 3, PSA 103.35, QED 0.32
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccccc2)c(C)o1
InChIKey: LKDFFNWDRZUSIQ-OQLLNIDSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.28, ALogP 2.66, HBA 3, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): C(=N/C(/N=C/c1ccco1)c1ccco1)\c1ccco1
InChIKey: CYGDSXFTXXFMNI-OTYYAQKOSA-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 268.27, ALogP 3.7, HBA 5, HBD 0, PSA 64.14, QED 0.66
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/c2ccc(C)s2)c1
InChIKey: DHHPDNYDLDEALB-CXUHLZMHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.44, ALogP 3.79, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)c1cccc(N)c1
InChIKey: ATVFCWZTRFEAQM-MWLSYYOVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.46, ALogP 5.37, HBA 5, HBD 2, PSA 76.19, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2cccc(C)c2)c(O)c1
InChIKey: UJOCDIJCGVFGHE-CPNJWEJPSA-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 297.4, ALogP 3.99, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(F)ccc21
InChIKey: AEHUGZKHQGCBCH-SDXDJHTJSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 384.84, ALogP 3.47, HBA 6, HBD 0, PSA 60.66, QED 0.65
Compound (SMILES): COc1cccc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)c1O
InChIKey: UPCKBKIJQBJFIH-SRZZPIQSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.4, ALogP 1.87, HBA 5, HBD 2, PSA 91.23, QED 0.6
Compound (SMILES): COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1OC
InChIKey: RQVWJQVSICBLPE-XDHOZWIPSA-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 382.49, ALogP 0.84, HBA 7, HBD 2, PSA 76.58, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)CC#N)cc(Br)c1O
InChIKey: XABXUHMBGWEBBQ-MKMNVTDBSA-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 312.12, ALogP 1.53, HBA 5, HBD 2, PSA 94.71, QED 0.65
Compound (SMILES): C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccc(O)cc1
InChIKey: LTNAFIFKJTYPQY-LICLKQGHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.4, ALogP 3.98, HBA 5, HBD 2, PSA 57.51, QED 0.66
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(N(CC)Cc2ccccc2)cc1
InChIKey: QYPSFPTUCHKUAX-PXLXIMEGSA-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 352.51, ALogP 3.7, HBA 3, HBD 2, PSA 39.66, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1
InChIKey: INFAJDIRVGWRTP-BUVRLJJBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.5, ALogP 3.54, HBA 7, HBD 1, PSA 103.29, QED 0.24
Compound (SMILES): C[N+](C)(C)c1ccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1.[I-]
InChIKey: OJJFHJXNLMZDPS-CSFJJMQLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.69, ALogP 4.56, HBA 4, HBD 1, PSA 61.07, QED 0.36
Compound (SMILES): Cc1ccc(/C=N/Nc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: CXDSOCHVMVPCDW-HYARGMPZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.42, ALogP 4.15, HBA 5, HBD 2, PSA 62.2, QED 0.53
Compound (SMILES): CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: ZYCGAOWTVJUGEO-RGEXLXHISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.91, ALogP 1.99, HBA 5, HBD 1, PSA 69.72, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2coc3ccc(C)cc3c2=O)cc1
InChIKey: YQYAUIRYAZODJX-JMIUGGIZSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 336.35, ALogP 2.87, HBA 5, HBD 1, PSA 80.9, QED 0.59
Compound (SMILES): O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccc(Cl)cc1
InChIKey: NARRSUAVZPAIHC-WOJGMQOQSA-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 321.81, ALogP 2.63, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1
InChIKey: TYCSLEWFIFRTTH-PCLIKHOPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.53, ALogP 3.56, HBA 10, HBD 1, PSA 108.98, QED 0.32
Compound (SMILES): COc1ccc(N/N=C(\C=O)C(=O)c2cccs2)cc1
InChIKey: UGVYPNCFEJCYCE-FOWTUZBSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.33, ALogP 2.61, HBA 6, HBD 1, PSA 67.76, QED 0.29
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1
InChIKey: FJRPLFUOPHTWCQ-OUKQBFOZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.44, ALogP 3.31, HBA 7, HBD 1, PSA 74.49, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)CSC2=S)cc1
InChIKey: ONMVXTDDUBDSIB-SRZZPIQSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.51, ALogP 3.74, HBA 7, HBD 0, PSA 59.72, QED 0.48
Compound (SMILES): O=C1C(Cc2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIKey: YRGIXGZBFRNAQP-FCQUAONHSA-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 358.47, ALogP 5.07, HBA 3, HBD 0, PSA 32.67, QED 0.65
Compound (SMILES): CCC/C(=N\NC(=O)c1cccc(C)c1)c1ccccc1
InChIKey: OTOKWNQSIOXSNC-HTXNQAPBSA-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 280.37, ALogP 3.93, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COc1ccc(N/N=C(/N=Nc2nc(C)cc(O)n2)c2ccccc2)cc1
InChIKey: PYKBAXLXTFFKFP-PCIKRKQGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.39, ALogP 4.06, HBA 7, HBD 2, PSA 104.35, QED 0.31
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1[N+](=O)[O-]
InChIKey: NKZLYJFVDXSTAY-PXLXIMEGSA-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 440.51, ALogP 3.22, HBA 10, HBD 1, PSA 121.91, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)c1cccs1
InChIKey: ISULXMXQGFOBNX-NTUHNPAUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.29, ALogP 2.13, HBA 6, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(N(C)C)cc1
InChIKey: ZNQJYLXCHYRDNX-XDHOZWIPSA-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 309.42, ALogP 3.33, HBA 5, HBD 1, PSA 53.41, QED 0.51
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc3[nH]ncc3c2)=C(O)C1
InChIKey: PINPWOPXWIGRAJ-RQZCQDPDSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.33, ALogP 3.47, HBA 4, HBD 2, PSA 78.34, QED 0.83
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1Cl
InChIKey: JVFINZGEEXMYAW-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.87, ALogP 2.24, HBA 4, HBD 2, PSA 48.89, QED 0.35
Compound (SMILES): COc1cc(/C=N/N2C(=O)CSC2=S)ccc1O
InChIKey: PAGIJQUQUHPMBS-LFYBBSHMSA-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 282.35, ALogP 1.59, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)s1.O=S(=O)(O)O
InChIKey: LTWPRCKKDGFOBF-XHIXCECLSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 260.32, ALogP 3.2, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/NC(=O)c3ccccc3O)cc2c1
InChIKey: RSIWUSHFTQTAFQ-KEBDBYFISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(C)cc1)N1CCOCC1
InChIKey: GHUJTORKVZOCRJ-JQIJEIRASA-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 261.32, ALogP 1.64, HBA 4, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): COc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1
InChIKey: WLXBOGSQRRRDCY-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.29, ALogP 3.26, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): CCOc1ccc(C(=O)N/N=C(/C)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: RVOHQPZSPNFXSB-MTJSOVHGSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 350.37, ALogP 2.89, HBA 5, HBD 1, PSA 84.83, QED 0.51
Compound (SMILES): CCCCC/C(=N/O)c1c(C)[nH]c2ccccc12
InChIKey: JVWNBEWQLPWZLC-VKAVYKQESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.34, ALogP 4.23, HBA 2, HBD 2, PSA 48.38, QED 0.35
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccn1CCCOc1ccccc1
InChIKey: GZQJWTRXSIOWAC-CJLVFECKSA-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 376.49, ALogP 5.01, HBA 6, HBD 1, PSA 51.44, QED 0.27
Compound (SMILES): Cc1ccc(C)c(/C=N/n2cc(-c3ccccc3)nc2S)c1
InChIKey: XRNORKSKMFQMDY-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 791.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.42, ALogP 4.34, HBA 4, HBD 1, PSA 30.18, QED 0.57
Compound (SMILES): Cc1ccc(C)c(/C=N/NC(=S)NCCc2ccccc2)c1
InChIKey: IUGHYWZTMURKAN-DEDYPNTBSA-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 = 4053 nM (pChEMBL 5.389999866485596)
Descriptors: MW 311.45, ALogP 3.34, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N\NC(=O)c3ccco3)c2C)c1
InChIKey: DPWDVYGVYLGRMC-NDENLUEZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 321.38, ALogP 3.76, HBA 4, HBD 1, PSA 59.53, QED 0.59
Compound (SMILES): Brc1ccc(/C=C/C=N/Nc2nc3ccccc3s2)cc1
InChIKey: VZVXFHISDRFKJW-DKABEWEPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.26, ALogP 5.17, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: KCZFLFYOLLDLKV-UBKPWBPPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.36, ALogP 2.04, HBA 6, HBD 0, PSA 92.88, QED 0.28
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(/C=C3\NC(=O)NC3=O)cc2)N1
InChIKey: GZMJNPDFTRZZQJ-OZDSWYPASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.26, ALogP 0.05, HBA 4, HBD 4, PSA 116.4, QED 0.46
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccccc1
InChIKey: GALNGBXIGPDSLA-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.34, ALogP 2.51, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIKey: CLDNIYANXXMZBC-ZMOGYAJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.34, ALogP 4.58, HBA 5, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccco1
InChIKey: LVEAILHGWGOIGN-WUXMJOGZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.15, ALogP 2.87, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): C/C(=N\NC(=O)CC(C)C)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: CPRGVHNVBBZCNS-AUEPDCJTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.44, ALogP 4.09, HBA 7, HBD 2, PSA 92.4, QED 0.48
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIKey: DRQUFWBBLXLIFZ-LSHDLFTRSA-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 473.29, ALogP 3.08, HBA 8, HBD 1, PSA 124.54, QED 0.32
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: HOCMMTZZDZSGGP-MFKUBSTISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 5.84, HBA 3, HBD 2, PSA 61.27, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: ADFBGCZUZKLTKQ-YDZHTSKRSA-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 375.45, ALogP 4.75, HBA 5, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1nc(C)cc(C)n1
InChIKey: LKNGYKNEBTZMJN-PAADAATBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.35, ALogP 3.59, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: DVQCMVVPFJRFAG-AWQFTUOYSA-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 395.38, ALogP 2.99, HBA 8, HBD 2, PSA 131.88, QED 0.34
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C
InChIKey: VBFFJWNXNVBUCF-UFFVCSGVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 446.31, ALogP 3.25, HBA 6, HBD 2, PSA 91.84, QED 0.43
Compound (SMILES): COc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1
InChIKey: LPCBGGNPTPHPAU-WGOQTCKBSA-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 414.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Br)c2)cc1
InChIKey: VJYCAFVCJFOLHC-JVWAILMASA-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 490.36, ALogP 6.14, HBA 6, HBD 0, PSA 67.93, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: LDMMCQDVWTUDJM-DHRITJCHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 423.86, ALogP 4.16, HBA 5, HBD 4, PSA 111.02, QED 0.28
Compound (SMILES): O=C(NNC(=O)C(O)(c1ccccc1)c1ccccc1)/C(O)=C/C(=O)c1ccc(Cl)cc1
InChIKey: OCPVWURNPSDGLX-QNGOZBTKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.88, ALogP 3.05, HBA 5, HBD 4, PSA 115.73, QED 0.2
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(O)cc1O
InChIKey: ZQXGERUPZHPPBY-AWQFTUOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 371.35, ALogP 0.75, HBA 7, HBD 4, PSA 129.48, QED 0.45
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIKey: RFMFFQQHSHUMAP-BHGWPJFGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.73, ALogP 4.59, HBA 4, HBD 2, PSA 75.07, QED 0.34
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CSc2cccc3cccnc23)ccc1O
InChIKey: GBIKYAYDJORKEC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 3.58, HBA 6, HBD 2, PSA 83.81, QED 0.37
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)o1
InChIKey: BVUAQJINEZJNCE-JYRVWZFOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.25, ALogP 3.03, HBA 6, HBD 0, PSA 60.4, QED 0.53
Compound (SMILES): CCNC(=S)N/N=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIKey: SBIFQHONYWCCLQ-SSDVNMTOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 3.65, HBA 3, HBD 2, PSA 41.35, QED 0.42
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: QIKAXQVLNLCFNZ-AUEPDCJTSA-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 403.39, ALogP 3.24, HBA 6, HBD 0, PSA 106.02, QED 0.26
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2oc3c(c12)CCCC3
InChIKey: LPEZOVFEHBQZGJ-FSJBWODESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.41, ALogP 3.92, HBA 6, HBD 1, PSA 80.62, QED 0.54
Compound (SMILES): COc1ccc(/N=C2/SCC(c3ccc(C)cc3)=NN2CCO)cc1
InChIKey: RQPBYKZNFKWZQS-FMQUCBEESA-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 355.46, ALogP 3.44, HBA 5, HBD 1, PSA 57.42, QED 0.89