lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1
InChIKey: KAHMLXFXIXOBBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.45, ALogP 4.33, HBA 8, HBD 0, PSA 87.59, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NNC(S)=NC(C)c2ccccc2)cs1
InChIKey: JGUCOZVLFOIBOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.46, ALogP 3.34, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): COC(=O)c1ccnc(SCC(=O)c2ccccc2)c1
InChIKey: WZWNLIXNJJNVBQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.34, ALogP 2.84, HBA 5, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)CCc2nnc(NC(C)=O)s2)cc1
InChIKey: WKIRUBQLESRZJU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 1.52, HBA 7, HBD 1, PSA 98.25, QED 0.86
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCC(Cc2ccccc2)CC1
InChIKey: CNDNZWSATQRSBA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.39, ALogP 4.27, HBA 5, HBD 0, PSA 66.2, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2cc3cccc(OC)c3o2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: LUXBDLLYIILQHO-UHFFFAOYSA-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 = 3495 nM (pChEMBL 5.460000038146973)
Descriptors: MW 484.43, ALogP 5.97, HBA 5, HBD 2, PSA 89.8, QED 0.35
Compound (SMILES): CCn1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SC(C)C2
InChIKey: FZODDVVZADSTLS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.54, ALogP 2.84, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): CC(C)Cn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LSTRCTXBFMQDMH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.46, ALogP 1.46, HBA 7, HBD 0, PSA 65.06, QED 0.84
Compound (SMILES): O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCCCC1
InChIKey: GMNBZMJVAZQYMU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.46, ALogP 3.73, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccccc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CORYNVWYUVDRMH-UHFFFAOYSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.47, ALogP 5.65, HBA 6, HBD 1, PSA 94.36, QED 0.31
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(O)c3)on2)sc(C(C)=O)c1C
InChIKey: QVCNXBHKYGCRCS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.44, ALogP 4.05, HBA 8, HBD 2, PSA 118.73, QED 0.46
Compound (SMILES): c1ccc(CN2CCC(=NNc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: JEWUYAKHFRSEAI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2314 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.41, ALogP 3.63, HBA 4, HBD 2, PSA 56.31, QED 0.72
Compound (SMILES): CCCCCCc1cc2cc(-c3nnc(-c4ccccc4O)o3)c(=O)oc2cc1O
InChIKey: FHBSECGYODKAAK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 5.04, HBA 7, HBD 2, PSA 109.59, QED 0.33
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1cccnc1
InChIKey: JGEJFGRNMAQXFI-WJDWOHSUSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.97, ALogP 3.18, HBA 6, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): Cc1cc2n(n1)C(c1ccc(N(C)C)cc1)Nc1ccccc1-2
InChIKey: HIBWKMQYVONBLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.4, ALogP 3.9, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIKey: AAPVACTYYPFYGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.49, ALogP 3.52, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CSc1nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2s1
InChIKey: BGSXOCGHVSTTQK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.45, ALogP 3.7, HBA 5, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc3snnc3c2)cc1
InChIKey: RUTLKACRHUXNIN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.34, ALogP 3.15, HBA 5, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)co1
InChIKey: XRIJAXSSCKSOBT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.26, ALogP 2.61, HBA 4, HBD 1, PSA 60.7, QED 0.9
Compound (SMILES): CCOc1ccc(-n2ccnc2SCC(=O)Nc2nnc(CC)s2)cc1
InChIKey: FZNILXFGXFVZOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.51, ALogP 3.42, HBA 8, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21
InChIKey: RMMLZZIRPNZYPQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.51, ALogP 2.12, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): O=C1c2cccnc2C(=O)N1c1ccccc1-c1ccccc1
InChIKey: OPXDJFHAXFVCDS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.32, ALogP 3.55, HBA 3, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): COc1ccc(OC)c(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1
InChIKey: GVCIHUZNVKQRJS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 461.52, ALogP 2.84, HBA 8, HBD 1, PSA 100.27, QED 0.45
Compound (SMILES): Cn1cccc1-c1nc2cc(NC(=O)c3cccs3)ccc2[nH]1
InChIKey: MNTDPIJLJLAUGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.39, ALogP 3.88, HBA 4, HBD 2, PSA 62.71, QED 0.6
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3c(c2)CCC3)c1
InChIKey: HJFUOMNFUVENJI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.37, ALogP 3.8, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COc1cccc(C(=O)Nc2cc3c(cc2C(C)=O)OCCO3)c1
InChIKey: KGOLBZGLEYDWCF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.34, ALogP 2.92, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): CCOCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: COJGNNYRCVGBAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.36, ALogP 2.21, HBA 6, HBD 1, PSA 65.48, QED 0.68
Compound (SMILES): CCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WQIZNQLISNFRNE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.39, ALogP 1.81, HBA 5, HBD 3, PSA 113.37, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)/C=C/c3cccs3)n2)cc1C
InChIKey: BJJUQELGMLIDPI-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.47, ALogP 5.14, HBA 4, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): O=C(NC1CCCC1)C1CC(c2ccc(F)cc2)=NO1
InChIKey: MISQIFGEQGLCIQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.31, ALogP 2.38, HBA 3, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): CCc1cccc(CC)c1NC(=O)C1SC(Nc2ccccc2C)=C(c2nc3ccccc3s2)C1=N
InChIKey: DAOGXWTYSANPBE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 512.7, ALogP 7.28, HBA 6, HBD 3, PSA 77.87, QED 0.24
Compound (SMILES): Cn1cc(C(=O)CCl)c2ccccc21
InChIKey: JTCYBIQASPKCFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 207.66, ALogP 2.6, HBA 2, HBD 0, PSA 22, QED 0.55
Compound (SMILES): COc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)oc1ccccc12
InChIKey: HSKJOYIEGWZTJS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 350.35, ALogP 5.38, HBA 3, HBD 2, PSA 63.5, QED 0.52
Compound (SMILES): COc1cc(OC)c(NC(=O)c2c(-c3ccccc3)noc2C)cc1Cl
InChIKey: QURAGLATVQAXGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.81, ALogP 4.57, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1ccccc1C
InChIKey: NSPUFIGAAQSBEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.45, ALogP 4.68, HBA 3, HBD 3, PSA 66.48, QED 0.28
Compound (SMILES): O=C(NC1CCCCCC1)C(=O)NC1CCCC1
InChIKey: UOXFLFBUTDOHEP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 252.36, ALogP 1.88, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc(SCCc2ccccc2)nc1N
InChIKey: APNCRASUNSLSDH-UHFFFAOYSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.39, ALogP 2.57, HBA 6, HBD 1, PSA 78.1, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O
InChIKey: DNMWCFZJXGSDGE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.68, ALogP 2.58, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: JOGUAJNIOULWFA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.4, ALogP 2.71, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): C/C=C/c1ccc(OCCOc2ccc(C=O)cc2)c(OC)c1
InChIKey: HPGFDXMTZNLLFW-ONEGZZNKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 4, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): CCCCCc1nnc(NC(=O)C2CCCO2)s1
InChIKey: BIZSMODTRYBSAE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.37, ALogP 2.39, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): COc1cc(C2C(C#N)=C(C)N=C3C2=C(O)c2ccccc23)cc(OC)c1OC
InChIKey: DGXWFNCPRYDFBB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.42, ALogP 4.38, HBA 6, HBD 1, PSA 84.07, QED 0.84
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1ccccn1
InChIKey: RQXRZTHBHUMLKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.36, ALogP 2.6, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cccnc2)n1)c1ccccc1
InChIKey: IULXYATWZVFRIR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 324.37, ALogP 2.28, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1
InChIKey: NQWSMBUJWXQVBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.39, ALogP 2.14, HBA 6, HBD 4, PSA 122.49, QED 0.3
Compound (SMILES): COc1cccc(-c2cc(O)[nH]n2)c1
InChIKey: NCMQOQBUTKKYBY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 190.2, ALogP 1.79, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): Cc1ccc(CSCCNC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: ZZGNUFHGRUANHP-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.9, ALogP 4.71, HBA 2, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): O=C1OC(NC(=O)c2ccccc2)C(n2cc(CO)nn2)=C1Cl
InChIKey: BFDLSHLXBHXSKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.72, ALogP 0.49, HBA 7, HBD 2, PSA 106.34, QED 0.79
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cccnc2)no1
InChIKey: LXCZZKZRBHTQQZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.3, ALogP 3, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CC(C(=O)Nc1cccc([N+](=O)[O-])c1)[n+]1ccccc1.[Br-]
InChIKey: MURFXFPYRGUUBA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.28, ALogP 2.08, HBA 3, HBD 1, PSA 76.12, QED 0.53
Compound (SMILES): CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1
InChIKey: FEBNTWHYQKGEIQ-SUKRRCERSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.34, ALogP 3.79, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): O=c1cc(CSc2nc3nncc-3c(O)n2-c2ccc(Br)cc2)nc2ccc(Br)cn12
InChIKey: JCQDVSOQERWERR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 560.23, ALogP 4.3, HBA 9, HBD 1, PSA 98.2, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1OC
InChIKey: BJNZMFKENKVCTO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.55, ALogP 4.25, HBA 9, HBD 1, PSA 100.64, QED 0.32
Compound (SMILES): CC(C)c1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1
InChIKey: LDPJUVNSLJWREH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.66, ALogP 4.89, HBA 7, HBD 0, PSA 67.15, QED 0.34
Compound (SMILES): COc1ccc2cc3cc(C(=O)NC(C)C)oc3nc2c1
InChIKey: HITRNBBDNUIEQO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.32, ALogP 3.13, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Nn1c(CSc2nc3ccccc3o2)nnc1CSc1nc2ccccc2o1
InChIKey: RFFVXUAVIRSHNV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 3.86, HBA 10, HBD 1, PSA 108.79, QED 0.33
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIKey: SNNXIODDPLUZAZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.39, ALogP 2.36, HBA 4, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): CCCc1nnc(NC(=O)c2cccc(OC)c2)s1
InChIKey: MZECHENQFVYVHV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.35, ALogP 2.75, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)CCN2C(=O)C(C)Oc3ccc(C)cc32)cc1OC
InChIKey: SATDGGYYECMTGU-UHFFFAOYSA-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 412.49, ALogP 2.88, HBA 5, HBD 1, PSA 77.1, QED 0.72
Compound (SMILES): Cn1c(C(=O)O)cc2cc(F)ccc21
InChIKey: ZOPXUHDPGGHISS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 193.18, ALogP 2.02, HBA 2, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1
InChIKey: GTQWIJVTMUUJMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.55, ALogP 5.22, HBA 6, HBD 2, PSA 100.65, QED 0.3
Compound (SMILES): O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
InChIKey: KIEFKOUVRUJWSL-TVNXZVQQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 514.56, ALogP 5.81, HBA 4, HBD 1, PSA 66.48, QED 0.35
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1COc2ccccc2O1
InChIKey: ISJFRYJBHMCQJO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 2.95, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1
InChIKey: FORDYNRGDAQIKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.54, ALogP 3.94, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CCOC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N
InChIKey: VLNSPVAFXGXWQI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.39, ALogP 4.03, HBA 5, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c(OC)c1
InChIKey: ZMPDNTWGKGMYRK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.89, ALogP 3.76, HBA 5, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3ccccc3C2)c1
InChIKey: NSBIQDPNYPJSLY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.92, ALogP 2.59, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1
InChIKey: QYOCZFSYVSOSDQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 416.43, ALogP 2.28, HBA 9, HBD 1, PSA 130.1, QED 0.63
Compound (SMILES): O=C(NCCCCCCNC(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIKey: RBEXDJOVPFVOLD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 494.27, ALogP 5.05, HBA 4, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CCCc1nc2oc3c(NCCCN(C)C)ncnc3c2c2c1CCCC2
InChIKey: FJSUZCLTFNBECS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.5, ALogP 3.97, HBA 6, HBD 1, PSA 67.08, QED 0.64
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1O)N1CCCCCC1
InChIKey: RPUNUIIXLMGCLG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.32, ALogP 3.1, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): Cc1ccc(-c2nc3ccsc3c(=O)o2)cc1
InChIKey: BDOAUTCNEOWPNR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 243.29, ALogP 3.22, HBA 4, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)C2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: BTCICADMSGBCKA-VGVWILAUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 570.55, ALogP 5.09, HBA 10, HBD 4, PSA 151.98, QED 0.26
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)o1
InChIKey: QLKITFYXOLTMTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Cc1ccc(OC(=O)c2ccc3nc(C)sc3c2)cc1
InChIKey: ULDQMPAXLIBFFA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.35, ALogP 4.13, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: FUPSHFGEBSMLQS-XNTDXEJSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.83, ALogP 5.15, HBA 4, HBD 2, PSA 103.33, QED 0.45
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: IIZXTDRKWVLPNT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.26, ALogP 3.04, HBA 6, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1
InChIKey: ANAIZHAIJXMBOP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.52, ALogP 2.47, HBA 9, HBD 0, PSA 112.33, QED 0.37
Compound (SMILES): CCCCC1(Cc2ccc(OC)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: UVOSTMRTZMGJDE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 473.53, ALogP 5.32, HBA 5, HBD 0, PSA 92.99, QED 0.24
Compound (SMILES): N#Cc1cc2sc3nnc(-c4ccncc4)n3c2cc1C#N
InChIKey: FWVMGWSZOGISOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.32, ALogP 2.75, HBA 7, HBD 0, PSA 90.66, QED 0.54
Compound (SMILES): COc1ccc(-c2noc(CSc3nc(O)cc(-c4ccccc4)n3)n2)cc1OC
InChIKey: JSMAGQDMKZJODR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.47, ALogP 4.21, HBA 9, HBD 1, PSA 103.39, QED 0.35
Compound (SMILES): CC(=O)CCc1oc2c([N+](=O)[O-])cccc2c1-c1ccc(C)o1
InChIKey: QJKSAUHVJSTFEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.31, ALogP 4.43, HBA 5, HBD 0, PSA 86.49, QED 0.51
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2ccc(OCC)cc2)n1
InChIKey: PMQMLXZQOLPKJU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 320.37, ALogP 2.97, HBA 6, HBD 1, PSA 77.52, QED 0.83
Compound (SMILES): Cc1csc2ncc(C(=O)Nc3ccon3)c(=O)n12
InChIKey: DMNHQCHUXCUWEW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.28, ALogP 1.3, HBA 7, HBD 1, PSA 89.5, QED 0.76
Compound (SMILES): O=C(NNC(=O)c1cc2c(s1)CCCC2)c1ccccc1
InChIKey: DEJBLRQKDNTSTB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.38, ALogP 2.7, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C(=O)Nc1nccs1
InChIKey: LABOTDLEMVNZHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CC(C)CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIKey: NKXZWESSZPJHOG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.61, ALogP 2.67, HBA 8, HBD 3, PSA 149.87, QED 0.48
Compound (SMILES): CCCCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
InChIKey: FORDTMBLHBIPLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.5, ALogP 3.23, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)NCc1cccnc1
InChIKey: JBRMUFCVKACVCM-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.33, ALogP 2.37, HBA 4, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): O=C(c1ccccc1)C1CN(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: IKZMLJRPGOEGAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.87, ALogP 5.44, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccn(C)n3)C2SC1
InChIKey: ILTWKXWHLKKWPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.35, ALogP -0.21, HBA 6, HBD 2, PSA 104.53, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2Cc2nnc(N)s2)n(C)c1=O
InChIKey: YABOJVQFOPQJJY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.21, ALogP -0.32, HBA 10, HBD 1, PSA 113.62, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIKey: KMJLZBYEAGKZRV-MDZDMXLPSA-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 531.59, ALogP 2.25, HBA 8, HBD 2, PSA 140.34, QED 0.37
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c(O)nc12
InChIKey: IRCUPZWEWOSDME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.48, ALogP 2.77, HBA 8, HBD 1, PSA 89.19, QED 0.73
Compound (SMILES): N#C/C(=C\c1cccn1-c1ccccc1)C(=O)NC1CCCCC1
InChIKey: LNZYCFVQDDCQPU-JQIJEIRASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.41, ALogP 3.83, HBA 3, HBD 1, PSA 57.82, QED 0.69
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1CCC1CCCCC1
InChIKey: PYTUPLUCIVGPHL-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.42, ALogP 3.1, HBA 5, HBD 2, PSA 99.62, QED 0.83