lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(NC(=O)N2CCN(C)CC2)C(Cl)Cl)cc1F
InChIKey: HTRVCWYXHHFIIF-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 348.25, ALogP 2.94, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(S)=NCC1CCCO1
InChIKey: QICCVORXDPWWGA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.63, ALogP 3.32, HBA 7, HBD 2, PSA 79.65, QED 0.33
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)NCCCn1ccnc1
InChIKey: UMSNOTULUFNTKK-GXDHUFHOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.33, ALogP 1.9, HBA 6, HBD 1, PSA 113.85, QED 0.27
Compound (SMILES): COc1cccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)c1
InChIKey: ALLRYESENOQYEZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.33, ALogP 1.63, HBA 5, HBD 1, PSA 71, QED 0.89
Compound (SMILES): CC(Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: AIHAAYAIQLHTTF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  9040 nM (pChEMBL 5.044000148773193)
Descriptors: MW 478.6, ALogP 4.58, HBA 8, HBD 1, PSA 78.27, QED 0.37
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3cc(C(=O)O)ccc3C)ccc21
InChIKey: SSXQHUZODRUPLQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.58, ALogP 2.93, HBA 5, HBD 3, PSA 132.88, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc[nH]n2)sc(C)c1C
InChIKey: PMKYBNPWGHOEGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.43, ALogP 2.39, HBA 7, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): CN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Cc1cc(C(=O)O)ccc1O2
InChIKey: RQCBHOWKKSRYHL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.37, ALogP 3.82, HBA 5, HBD 1, PSA 92.91, QED 0.64
Compound (SMILES): Cc1cc(=O)oc2cc(OC(=O)CCCCCN3C(=O)c4ccccc4C3=O)ccc12
InChIKey: PKHXZCADQSXUCF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.43, ALogP 3.86, HBA 6, HBD 0, PSA 93.89, QED 0.19
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1-c1csc(Nc2cccc(F)c2)n1
InChIKey: NUFHEFXORUZMKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.94, ALogP 6.36, HBA 6, HBD 2, PSA 66.91, QED 0.38
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)CN(CCCN1CCOCC1)CN2
InChIKey: ACPWKJIUUOAQNT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.4, ALogP -1.01, HBA 8, HBD 1, PSA 71.74, QED 0.77
Compound (SMILES): CCOc1ccc(CCNC(=O)C(O)c2ccccc2)cc1
InChIKey: YWIPZBLSORUGHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.37, ALogP 2.48, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): Cc1nc(NCc2ccccn2)c2c3c(sc2n1)CCCC3
InChIKey: WNKAIZKDEQUYNX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.43, ALogP 3.89, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: XOJQOVPLDMRVGB-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 373.41, ALogP 3.05, HBA 6, HBD 1, PSA 86.85, QED 0.81
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIKey: XFHHLAYRNWHIMH-SDNWHVSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.53, ALogP 3.6, HBA 5, HBD 2, PSA 96.86, QED 0.69
Compound (SMILES): C1CCN(CCCNC2C3CC4CC(C3)CC2C4)C1.Cl
InChIKey: ZTARYDWQNMYEGX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.44, ALogP 2.89, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): COc1cccc(N2C(=O)[C@H]3C(C(=O)c4cnccn4)=NN[C@H]3C2=O)c1
InChIKey: NMOZCKQFQXCMBL-GXTWGEPZSA-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 351.32, ALogP 0.19, HBA 8, HBD 1, PSA 113.85, QED 0.62
Compound (SMILES): Nc1ccc(OCc2ccccc2)cc1
InChIKey: FIIDVVUUWRJXLF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 199.25, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): COC(=O)C1C(c2ccc(Br)cc2)Nc2nnc(C(F)(F)F)n2C1(C)O.Cl
InChIKey: HCQDCHQDVMBWGQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.2, ALogP 2.68, HBA 7, HBD 2, PSA 89.27, QED 0.71
Compound (SMILES): O=C(O)CCC(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: GOCAITYQBUFAEM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.2, ALogP 2.16, HBA 4, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): C=CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: KEIAOISRJDRXMT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.83, ALogP 5.23, HBA 3, HBD 0, PSA 25.78, QED 0.37
Compound (SMILES): CC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: ZRLRCXYUGGYAEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 521.62, ALogP 3.87, HBA 8, HBD 1, PSA 105.9, QED 0.32
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccccc2)c1C#N
InChIKey: GQWVQZNEVACPKC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.34, ALogP 2.94, HBA 5, HBD 1, PSA 73.98, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.c1ccc2c(c1)CCN(C1CCCCC1)C2
InChIKey: ABUUHULWYYINSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.34, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/N3CCN(C(=O)c4ccco4)CC3)C(=O)NC2=S)cc1C
InChIKey: YJBKAUUHWGYAKZ-GHRIWEEISA-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 438.51, ALogP 1.99, HBA 6, HBD 1, PSA 86.1, QED 0.45
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccc(F)cc3)o2)c1
InChIKey: NEFMVTBWHHAFLN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.36, ALogP 4.18, HBA 5, HBD 0, PSA 48.15, QED 0.66
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)CC1
InChIKey: RLCLECUJFVVCPE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.52, ALogP 4.08, HBA 3, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(S(=O)(=O)N(C)C)C2)cc1
InChIKey: OXXGKMSRQCPUBF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.49, ALogP 2.11, HBA 4, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: XVBXKCJNSJIPOJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460, ALogP 3.54, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): CN(C)C(=O)CNC(=O)C1CCCCC1
InChIKey: HGKKGKRBIDRNMZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.29, ALogP 0.77, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)Cc1ccc(Cl)cc1
InChIKey: NUFJGWDGDXDHKD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.8, ALogP 2.75, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1-c1ccccc1
InChIKey: HZZSHPORXCTOGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.47, ALogP 3.52, HBA 7, HBD 0, PSA 66.24, QED 0.44
Compound (SMILES): CN(C)c1nc(Nc2ccccc2)nc(N(C)C)n1
InChIKey: DREJSFACDNYYQZ-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 258.33, ALogP 1.75, HBA 6, HBD 1, PSA 57.18, QED 0.9
Compound (SMILES): O=C(O)CC1C(=O)NCCN1C/C=C/c1ccccc1
InChIKey: IDPYDWSNMOJIBU-QPJJXVBHSA-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 274.32, ALogP 0.97, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): NC(=O)N=Nc1c(O)[nH]c2c(Br)cc(Br)cc12
InChIKey: NGCWNYFZJSMJDC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.98, ALogP 3.56, HBA 3, HBD 3, PSA 103.83, QED 0.68
Compound (SMILES): COc1ccc(OC)c(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c1
InChIKey: RXMNMOPXJVLVBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.41, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1
InChIKey: YXABAMBZBVYCIF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 579.62, ALogP 3.66, HBA 8, HBD 1, PSA 102.71, QED 0.39
Compound (SMILES): Cn1nc(SCC(=O)O)sc1=S
InChIKey: UQTGXSUVDVXKIP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 222.32, ALogP 1.39, HBA 6, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(Cl)cc1Cl)-c1ccccc1CC2
InChIKey: SZXDMWYXWVPTMI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.24, ALogP 4.36, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CC(C)COC(=O)C(N)C(C(=O)OCC(C)C)c1ccccc1.Cl
InChIKey: MKQZTJKDCYGQGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.42, ALogP 2.5, HBA 5, HBD 1, PSA 78.62, QED 0.74
Compound (SMILES): CN1C=CC=C/C1=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: LQQLOHLECZYMOM-KAMYIIQDSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.29, ALogP 2.81, HBA 3, HBD 1, PSA 55.71, QED 0.79
Compound (SMILES): Cc1c(C(=O)Oc2cccc3cccnc23)oc2ccccc12
InChIKey: OZEQDXINQQVVJZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.32, ALogP 4.51, HBA 4, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)NC(=S)NN2CCOCC2)cc1
InChIKey: YQTMUUXJZHWNHH-VMPITWQZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.46, ALogP 2.06, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): COc1cccc(-n2c(CN3CCN(c4ccc(C)cc4)C(C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIKey: WTASAUYRKPWNJW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.57, ALogP 4.32, HBA 8, HBD 0, PSA 93.74, QED 0.29
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)N2CCOCC2)CC1
InChIKey: XXSWBBWTSHPVCC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 336.82, ALogP 2.69, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2noc(C)c2[N+](=O)[O-])sc(C(C)=O)c1C
InChIKey: UFENJGHXPOIYJE-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 381.37, ALogP 2.89, HBA 9, HBD 1, PSA 141.64, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1
InChIKey: VZHIRXAPXNYEOZ-QPJJXVBHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.39, ALogP 1.09, HBA 6, HBD 3, PSA 150.81, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(Cc3cccc(OC)c3)CC2)s1
InChIKey: NWHFIWGWSOFDCX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.5, ALogP 1.87, HBA 7, HBD 1, PSA 70.59, QED 0.8
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCOCC1
InChIKey: NTHFJEGQNQSAOL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.54, ALogP 3.72, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)s1
InChIKey: GWCWRGACWBCTBK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 345.43, ALogP 2.74, HBA 5, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): CCCCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21
InChIKey: BFCZCDHQZPJAIG-MSUUIHNZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 369.49, ALogP 3.66, HBA 4, HBD 0, PSA 52.98, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccco1)NC1CCCC1
InChIKey: FCCRHMLMVXSFJR-BQYQJAHWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 205.26, ALogP 2.35, HBA 2, HBD 1, PSA 42.24, QED 0.77
Compound (SMILES): O=C(O)CC(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCO1
InChIKey: PKPITNALFNRYTK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.29, ALogP 2.91, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NCCNC(=O)COc2ccccc2Cl)cn1
InChIKey: OWBYMGZJOWMZDM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.8, ALogP 1.97, HBA 4, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCc1nc2ccccc2s1
InChIKey: KHMAUIVHFHCFDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.47, ALogP 3.25, HBA 8, HBD 1, PSA 99.37, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: CTAFEXKGGJDFGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.87, ALogP 3.05, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): Cc1ccc(C)c(CSc2nnc(-c3cccs3)n2Cc2ccco2)c1
InChIKey: PLVRQUCQSNJGCS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.53, ALogP 5.56, HBA 6, HBD 0, PSA 43.85, QED 0.41
Compound (SMILES): CCn1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O
InChIKey: BYMVWAQXDKUGPP-CSKARUKUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.34, ALogP 3, HBA 5, HBD 2, PSA 75.35, QED 0.73
Compound (SMILES): C=C(C)C1CC=C(C)C(OC(C)=O)C1
InChIKey: YTHRBOFHFYZBRJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 194.27, ALogP 2.85, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CCN(CCCNC(=O)CCCOc1cc(=O)n(C)c2ccccc12)Cc1ccccc1
InChIKey: MIMIVHANQJCKTI-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 435.57, ALogP 3.73, HBA 5, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): Cc1c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: ZFIBYOSRRUDOFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.5, ALogP 1.95, HBA 7, HBD 2, PSA 82.74, QED 0.66
Compound (SMILES): Cl.c1ccc2c(N3CCOCC3)c3c(nc2c1)CCC3
InChIKey: CVRBIUUKOKLBEH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP 2.56, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Cc1ccc(Cn2c(CN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: MSFJLIZJUHHXOW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.45, ALogP 0.62, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)Nc1ccc2c(c1)OCO2
InChIKey: VUYRZNBQXATFSK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.35, ALogP 3.71, HBA 3, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cccc(O)c1
InChIKey: HJIWXKDTUCXAKG-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 373.41, ALogP 2.08, HBA 7, HBD 1, PSA 85.3, QED 0.79
Compound (SMILES): CNCc1ccccc1Sc1cccc2ccccc12.O=C(O)/C=C\C(=O)O
InChIKey: DIQZQYBMFWOTKY-BTJKTKAUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.41, ALogP 4.71, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1ccccc1OCC(=O)N=Nc1c(O)n(C)c2ccccc12
InChIKey: UPNHELQLKIPDPQ-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.35, ALogP 3.88, HBA 5, HBD 1, PSA 76.18, QED 0.74
Compound (SMILES): CCOC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1
InChIKey: XDYACTMRIWVWLF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.44, ALogP 3.17, HBA 7, HBD 0, PSA 70.15, QED 0.46
Compound (SMILES): COc1ccc(C(=S)N2CCN(C)CC2)cc1Br
InChIKey: ZTDROPBNMRZUIS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.26, ALogP 2.38, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): Cc1cccc(CSCCNC(=O)COc2ccc(Cl)cc2)c1
InChIKey: NVODQAJLMYVUPL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 < 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 349.88, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCC(CC)C2
InChIKey: NUMYLPQTIFYIOV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.6, ALogP 4.33, HBA 8, HBD 1, PSA 81.18, QED 0.53
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)c1
InChIKey: UHMDDVSTPYMEDW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 2.49, HBA 4, HBD 3, PSA 96.53, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2cccs2)cc1
InChIKey: WSGCITCDIYWVOQ-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 314.41, ALogP 3.27, HBA 4, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): COC(=O)CSc1nc(SCc2ccc(C)cc2)nc2c1CCCC2
InChIKey: GGWHWFHJVFAYOM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.53, ALogP 4.22, HBA 6, HBD 0, PSA 52.08, QED 0.33
Compound (SMILES): Clc1ccc(SCCCCn2ccnc2)cc1
InChIKey: JZLQQVDFFFFVPY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 266.8, ALogP 4.11, HBA 3, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CCCSc1nnc(Nc2ccccc2F)s1
InChIKey: JYBSZMDXVVPNDE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.5, ALogP 4.16, HBA 6, HBD 1, PSA 58.12, QED 0.53
Compound (SMILES): CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1
InChIKey: FJACYIRUOGXDOJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.54, ALogP 3.8, HBA 6, HBD 1, PSA 88.08, QED 0.65
Compound (SMILES): COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1
InChIKey: FUQIDMBYRBVIOB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.46, ALogP 3.68, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): CCOC(=O)Nc1ccc(OC)c([N+](=O)[O-])c1
InChIKey: PFRVFZBTJQGCRJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 240.22, ALogP 2.17, HBA 5, HBD 1, PSA 90.7, QED 0.64
Compound (SMILES): CCc1c(C)nc(SC)n(CC#N)c1=O
InChIKey: UJAGBDWMJNIOBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.3, ALogP 1.36, HBA 5, HBD 0, PSA 58.68, QED 0.57
Compound (SMILES): Cc1nnc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2ccccc12
InChIKey: WBBONTQMDJNYKA-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 348.41, ALogP 3.15, HBA 5, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)C2CCCO2)cc1Cl
InChIKey: QOZKITAQVPAFPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.7, ALogP 2.47, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(CC(C)C)c1ccc(C)cc12
InChIKey: NZNADKCCLLBTGZ-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 374.47, ALogP 2.15, HBA 5, HBD 1, PSA 82.08, QED 0.86
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: FWALIHPRBVBWCJ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 34540 nM (pChEMBL 4.460000038146973)
Descriptors: MW 323.35, ALogP 3.29, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1OC
InChIKey: MPGPGKPKHINRAW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.16, ALogP 3.78, HBA 6, HBD 0, PSA 70.52, QED 0.71
Compound (SMILES): O=C(COc1ccc2cc(Br)ccc2c1Br)N1CCOCC1
InChIKey: KBMBASSIYHYYFE-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 429.11, ALogP 3.6, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)N1CCCc2ccccc21
InChIKey: RCXADLLSECNVDL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.66, ALogP 5.24, HBA 6, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): Br.C=CCn1c(=N)n(CC(=O)c2ccccc2)c2ccccc21
InChIKey: SVTPOMLTFRFHBS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 291.35, ALogP 2.99, HBA 4, HBD 1, PSA 50.78, QED 0.57
Compound (SMILES): COC(=O)c1cc(F)c(-n2cncn2)c(F)c1
InChIKey: AAGUUHOFEAVCIV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 239.18, ALogP 1.33, HBA 5, HBD 0, PSA 57.01, QED 0.74
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1c(C)cc(-c2ccccc2)nc1O
InChIKey: YGAUIXLVEHRQEM-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 339.42, ALogP 3.9, HBA 4, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): CC(CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: FMCHFLYTLWZHQN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.33, ALogP 3.55, HBA 3, HBD 1, PSA 47.56, QED 0.93