lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KPFUWROQPLANME-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.54, ALogP 4.9, HBA 4, HBD 0, PSA 49.74, QED 0.63
Compound (SMILES): C=CCn1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O
InChIKey: HZSZICPNADYKCL-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 355.42, ALogP 3.21, HBA 6, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl
InChIKey: NUFGUKUYOSAPGT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.71, ALogP 2.96, HBA 4, HBD 1, PSA 56.73, QED 0.68
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCN2CCOCC2)c1.O=C(O)C(=O)O
InChIKey: HCFLUUDKPZEVDL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.35, ALogP 0.77, HBA 5, HBD 1, PSA 60.03, QED 0.84
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4ccncc4)sc3n2)cc1
InChIKey: BGCCAUJOMXNARX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.43, ALogP 4.03, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
InChIKey: HLAKLRLRVLQHCS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.56, ALogP 4.33, HBA 7, HBD 2, PSA 118.41, QED 0.66
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1
InChIKey: WKPILFNLXTYRAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.56, ALogP 3.54, HBA 7, HBD 0, PSA 65.98, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccc(C)cc2)s1
InChIKey: QQYBMRBRHCVEDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.51, ALogP 5.09, HBA 7, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: DMLJIAHPQUMYHG-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  31066 nM (pChEMBL 4.507999897003174)
Descriptors: MW 338.39, ALogP 3.42, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1
InChIKey: QLHCAFYACKQSCX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.52, ALogP 5.3, HBA 5, HBD 2, PSA 67.16, QED 0.45
Compound (SMILES): CCCCC(=O)NC(c1ccc(OC)c(OC)c1)c1c(O)ccc2ccccc12
InChIKey: BKSDMVNJYNJHPO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.48, ALogP 4.96, HBA 4, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): c1ccc2c(c1)ncn2-c1ncnc2sc3c(c12)CCCC3
InChIKey: RLVIUQSKHZTGPS-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.39, ALogP 3.91, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21
InChIKey: PMPNTJQPLDGDLF-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.3, ALogP 1.6, HBA 6, HBD 3, PSA 104.45, QED 0.67
Compound (SMILES): COc1ccccc1N(C(=O)c1ccncc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: DGMQVHUOCGJJIA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.46, ALogP 5.1, HBA 7, HBD 0, PSA 98.46, QED 0.31
Compound (SMILES): CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: MWCIYVAFULLFFY-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 15826 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.36, ALogP 2.6, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)cc1
InChIKey: CZGDXQKMZJIRNX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.52, ALogP 5.64, HBA 3, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): Cc1cc(C)n(C(=O)c2cc3c(s2)CCCC3)n1
InChIKey: KDEGYJQHXMLFME-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 260.36, ALogP 3.13, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CCC(C)NC(=O)c1ccc(CSCc2cccc(F)c2)o1
InChIKey: YCZSMWXUMBWTJG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.42, ALogP 4.38, HBA 3, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2ccccc2c1O
InChIKey: AHDNTEHUSMILBP-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 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: WESYOALHBUWABX-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.52, ALogP 4.41, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): O=C(c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: XUROSOAZLVGBOT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.63, ALogP 3.6, HBA 4, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): CN(C)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N
InChIKey: RAGRANDXUKZFKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.78, ALogP 3.23, HBA 5, HBD 1, PSA 65.09, QED 0.83
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIKey: QLJKULLHBGHQDQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 407.37, ALogP 6.3, HBA 3, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC
InChIKey: MQJQKHPUYROGNK-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 441.48, ALogP 1.91, HBA 7, HBD 2, PSA 111.65, QED 0.47
Compound (SMILES): Cc1nc2ccccn2c1-c1nnco1
InChIKey: UENHYJBWTVEINR-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 200.2, ALogP 1.69, HBA 5, HBD 0, PSA 56.22, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1OC
InChIKey: INTZCBCTOAVMHU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.45, ALogP 2.08, HBA 9, HBD 0, PSA 91.6, QED 0.55
Compound (SMILES): CN1c2cccc3cccc(c23)N(C)C1(C)C
InChIKey: MWDXCMRAXBNEEH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.32, ALogP 3.46, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Cc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1
InChIKey: OGOMVSFIBMIPRS-SAPNQHFASA-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 310.37, ALogP 4.71, HBA 3, HBD 1, PSA 45.05, QED 0.59
Compound (SMILES): O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: XGIUNRTXJGFTJI-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 392.91, ALogP 5.67, HBA 2, HBD 1, PSA 36.1, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C)c5C)CC4)c3n2)cc1
InChIKey: RFNGJRFAHYMVMF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.54, ALogP 5.22, HBA 5, HBD 0, PSA 53.74, QED 0.41
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)s1
InChIKey: VBGAHMPOZZJMQQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 244.73, ALogP 3.11, HBA 4, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccccc1C(=N)NOC(=O)/C=C/c1ccccc1
InChIKey: JPPMYXIJXYYLIX-VAWYXSNFSA-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 280.33, ALogP 3.08, HBA 3, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])s1
InChIKey: UUSQVTZBPLYRHV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.33, ALogP 2.9, HBA 6, HBD 0, PSA 85.04, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3C)cs2)cc1
InChIKey: ZBUOKWBPHLPYTI-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 470.63, ALogP 6.44, HBA 8, HBD 1, PSA 68.52, QED 0.28
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: ZYFRABZQNQSBDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.46, ALogP 4.01, HBA 5, HBD 1, PSA 71.01, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)c1onc2c1CCCC2
InChIKey: MPGPWXWDJFDOQG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.3, ALogP 3.11, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1ccccc1N=C(S)NNC(=O)c1cccc(Br)c1
InChIKey: DKVLLZFQSHHOCN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.27, ALogP 3.61, HBA 2, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CCc1sc(C(=O)Nc2nc(C)cs2)cc1C
InChIKey: JSORPOBXBHIXLE-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 266.39, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cn1c(NC(=O)c2cccs2)c(-c2cccs2)c(=O)c2ccccc21
InChIKey: LMSKQVULHSYFNW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.47, ALogP 4.58, HBA 5, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CC(C)OC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1ccccc12
InChIKey: BWJIRZLGRWMLIW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 372.38, ALogP 3.85, HBA 7, HBD 1, PSA 89.61, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: UQMYXOMMKPIMNS-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 350.42, ALogP 3.07, HBA 6, HBD 0, PSA 54.63, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccccc1)c1c[nH]c2ccccc12
InChIKey: KEZYTIZZNLLCGX-ZHACJKMWSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 247.3, ALogP 4.06, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2ccco2)n1
InChIKey: CWWOHKJSFMAKHS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  1780 nM (pChEMBL 5.75)
Descriptors: MW 257.25, ALogP 2.71, HBA 6, HBD 0, PSA 74.18, QED 0.72
Compound (SMILES): O=C(NCCc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIKey: PUMQLVSAPJRKCE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 450.22, ALogP 4.18, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Clc1ccc(Cn2cc(Br)cn2)cc1Cl
InChIKey: KDQPQDQNMAPJKZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.99, ALogP 4, HBA 2, HBD 0, PSA 17.82, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: XJAFCMGMTBBHAW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 2.66, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): Clc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIKey: MTPGIZSOZWQTLQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.79, ALogP 5.62, HBA 2, HBD 0, PSA 25.78, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)cc1
InChIKey: YLBIPGUQWCAROM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.51, ALogP 4.04, HBA 6, HBD 0, PSA 75.88, QED 0.55
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2ccccc2)N1Cc1ccco1
InChIKey: NPCHUJMJLPDVOC-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 371.4, ALogP 4.12, HBA 4, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1ccoc1
InChIKey: WSLSGJWJNXZXCC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.4, ALogP 5.05, HBA 2, HBD 1, PSA 32.17, QED 0.56
Compound (SMILES): Nc1c(C(=O)C2CC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: UWBCHNUFEKEGCH-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 368.41, ALogP 5.22, HBA 5, HBD 1, PSA 55.98, QED 0.65
Compound (SMILES): COc1ccccc1Sc1nc(-c2ccccn2)ncc1OC
InChIKey: RULBLZKSANQWSB-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 = 66842 nM (pChEMBL 4.170000076293945)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 0, PSA 57.13, QED 0.67
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)Nc3cc(C)on3)c2)cc1
InChIKey: QQAVADRQQYEFOH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.36, ALogP 3.82, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): COc1ccc(-c2c(Oc3ccc(F)cc3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: LUHKAFLEPLFVGB-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 396.44, ALogP 6.18, HBA 4, HBD 0, PSA 50.75, QED 0.38
Compound (SMILES): COc1cnc(SCc2ccc(Cl)cc2Cl)nc1Cl
InChIKey: JOJHZHHIFKJCTJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.64, ALogP 4.74, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1O
InChIKey: IEFGICUUJSRKRW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.45, ALogP 4.63, HBA 6, HBD 2, PSA 80.68, QED 0.66
Compound (SMILES): CC(C)=CC(=O)NCCc1ccccc1
InChIKey: FCKSARQRQMJRHX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 203.28, ALogP 2.31, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CCc1ccccc1NC(=O)COc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1
InChIKey: MUWWXLXICPSZEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.47, ALogP 5.05, HBA 5, HBD 1, PSA 77.77, QED 0.44
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)ccc1C
InChIKey: KLLOSLZJSAZTJZ-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 492.58, ALogP 5.72, HBA 6, HBD 2, PSA 89.16, QED 0.29
Compound (SMILES): Cc1ccccc1CSCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIKey: OXHKEYROTNDRAM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.53, ALogP 4.19, HBA 5, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): Cc1ccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)cc1
InChIKey: IGPQRWQMGLHBLQ-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 332.41, ALogP 3.1, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2N=C(S)N(C)C)cc1
InChIKey: BEOFUFFOBJWCLT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.44, ALogP 2.68, HBA 5, HBD 1, PSA 59.72, QED 0.45
Compound (SMILES): COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(c2ccccc2OC)CC1
InChIKey: MDVDMKBXAYTJLO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.51, ALogP 3.03, HBA 6, HBD 2, PSA 86.9, QED 0.58
Compound (SMILES): CN1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIKey: LUYOZJXKSDIIJL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.81, ALogP 2.22, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: SZALGJOJPKJVJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.77, ALogP 3.23, HBA 5, HBD 0, PSA 76.3, QED 0.67
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O
InChIKey: OEKPKPDAKHFEQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.82, ALogP 3.46, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1
InChIKey: BHOZQYCAEWBMCV-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 457.42, ALogP 2.84, HBA 8, HBD 0, PSA 93.18, QED 0.47
Compound (SMILES): CCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S
InChIKey: HXDFEYRMEWGTBN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.47, ALogP 2.82, HBA 4, HBD 0, PSA 45.55, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C
InChIKey: QQOAPLPBDHCCGK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.58, ALogP 3.58, HBA 8, HBD 2, PSA 137.98, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1
InChIKey: WHTXJHNIWIEXAU-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  2640 nM (pChEMBL 5.578000068664551)
Descriptors: MW 336.27, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCOc1ccc(-c2cnc(NCc3ccc(C(F)(F)F)cc3)n2C)cc1
InChIKey: GAISNZVHOOBHLA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.39, ALogP 5.12, HBA 4, HBD 1, PSA 39.08, QED 0.65
Compound (SMILES): Cc1cccc(C)c1OCc1nnc(SCC(=O)NCCc2ccccc2)o1
InChIKey: BCGRZAXHIBCGCQ-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 397.5, ALogP 3.72, HBA 6, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1cccc([N+](=O)[O-])c1
InChIKey: UQVRJKYFBSLIDZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 348.32, ALogP 3.2, HBA 6, HBD 1, PSA 107.25, QED 0.58
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)c2ccc(OC(C)C)cc2)C(=O)CCl)cc1OC
InChIKey: PVPILTHRWJFZAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.05, ALogP 6.28, HBA 4, HBD 0, PSA 48, QED 0.28
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: OQTVAOYFTVVMNI-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.8, ALogP 1.88, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cc1ccc(-n2ncc3ccccc3c2=O)cc1Cl
InChIKey: NPRSYIMJIISRSC-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 270.72, ALogP 3.35, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12
InChIKey: IKSSRFPHUMSEMV-CSKARUKUSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 16339 nM (pChEMBL 4.789999961853027)
Descriptors: MW 281.74, ALogP 4.76, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1
InChIKey: LUHPQZVSQHWZDR-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 87471 nM (pChEMBL 4.059999942779541)
Descriptors: MW 321.36, ALogP 1.91, HBA 5, HBD 2, PSA 97.39, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
InChIKey: HMHUOOLQVYHAOG-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 419.92, ALogP 3.74, HBA 5, HBD 3, PSA 96.01, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ccc(C)cn3)n2)c1
InChIKey: IPCXCPLOFCSSCH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1c(C(=O)N(C)C)sc2nc(-c3ccccn3)nc(O)c12
InChIKey: MWIVJVULMMOSSP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.37, ALogP 2.47, HBA 6, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc2ccccc12
InChIKey: XTQXGOUUEHMOIF-FNORWQNLSA-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 405.41, ALogP 3.85, HBA 6, HBD 1, PSA 105.8, QED 0.51
Compound (SMILES): COc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1OCc1cccc(C(=O)O)c1
InChIKey: PTRCVOQTCCLNSA-MOSHPQCFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.86, ALogP 5.69, HBA 4, HBD 1, PSA 79.55, QED 0.39
Compound (SMILES): CCN(CC)CCCN/C=C1\C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIKey: YAUAPAUAYLGVIR-FOWTUZBSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.43, ALogP 1.61, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNC(=O)Nc1cccc2ccccc12
InChIKey: AZYXKCMLQANZFV-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 353.81, ALogP 3.89, HBA 2, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C13CCCCC3)SC1CCCCC12O
InChIKey: DSKJGGWWLWYRDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.47, ALogP 3.06, HBA 6, HBD 2, PSA 97.07, QED 0.7
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1nsc2ccccc12
InChIKey: ZQBPVTHGBFOMHU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.53, ALogP 4.65, HBA 5, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
InChIKey: PDUFPWDYLIGWDR-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 431.52, ALogP 3.72, HBA 7, HBD 0, PSA 71.45, QED 0.49
Compound (SMILES): CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21
InChIKey: WUKZPHOXUVCQOR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.82, ALogP 1.52, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C
InChIKey: DTALVJDYKHSJNI-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 312.44, ALogP 3.75, HBA 2, HBD 2, PSA 41.13, QED 0.84