lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(=O)c(-c3nc(C)cs3)coc2c1
InChIKey: YNXUOZQWIMSWGH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 273.31, ALogP 3.23, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): OCCNc1nc(C2CC2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: OMINQJFLCUSJRS-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 344.81, ALogP 2.2, HBA 7, HBD 2, PSA 88.75, QED 0.71
Compound (SMILES): CCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)O
InChIKey: DJSXOLSNTFMISQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.8, ALogP 2.42, HBA 5, HBD 3, PSA 113.96, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
InChIKey: USDFYKKYVBCLTR-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 351.45, ALogP 3.24, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(Br)c2ccccc12)C(C)C.O=CO
InChIKey: GWSBEJODICKCAF-XITGISAOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.4, ALogP 2.79, HBA 4, HBD 4, PSA 99.33, QED 0.47
Compound (SMILES): O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: LVXIPLPKLZISKF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.53, ALogP 1.7, HBA 7, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): CN(C)CCOc1ccc(NC2c3ccccc3CSc3ccc(Cl)cc32)cc1.O.O=C(O)/C=C\C(=O)O
InChIKey: GFGIAUVHCHHIDP-FJOGWHKWSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425, ALogP 6.09, HBA 4, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1
InChIKey: HUCDSDHJSZGPFK-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NC(N=C(S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: LYOQSTRXZXQVFD-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.84, ALogP 3.17, HBA 5, HBD 4, PSA 122.88, QED 0.21
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CCOc3ccccc32)CC1
InChIKey: YFFIBTJRXQJSRX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.45, ALogP 1.93, HBA 5, HBD 1, PSA 88.18, QED 0.83
Compound (SMILES): O=C(C(Cl)Cl)N1CCN(Cc2ccccc2)CC1
InChIKey: RWMOOKHKAKFYGK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.19, ALogP 2.13, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1n[nH]c2c3cc(F)ccc3nc-2n1
InChIKey: MXLUNWLZJXTBIL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.45, ALogP 3.67, HBA 5, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): Cc1occc1C(=O)N1CCc2ccccc21
InChIKey: PKPFQDAFJVTRES-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.26, ALogP 2.79, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)s1
InChIKey: OZZZSNYSAXZKLG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.42, ALogP 4.57, HBA 6, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): CN1CCC(=O)N([C@H](CN=[N+]=[N-])c2ccccc2)CC1
InChIKey: NNVJSATXHDIBMW-CYBMUJFWSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 2.2, HBA 3, HBD 0, PSA 72.31, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N2C3C=CC(C3)C2(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GUAQAAUEJQSNKZ-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 349.27, ALogP 4.26, HBA 1, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CCN(CCO)C[C@H]1CCC[C@H]2CCCC[C@@H]21.Cl
InChIKey: RLFFZCXUCYAINC-QRWISWEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 239.4, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC
InChIKey: ALBKMJDFBZVHAK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.44, ALogP 4.62, HBA 5, HBD 1, PSA 73.44, QED 0.47
Compound (SMILES): CCCCC(=O)N1CCCC(C)C1
InChIKey: XMYZXGRJFKLGLI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 183.29, ALogP 2.44, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)C1
InChIKey: ZEJALBNHHJVECK-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 532.62, ALogP 4.1, HBA 6, HBD 0, PSA 101.06, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1
InChIKey: RVBNFKUUWGOPHH-DTQAZKPQSA-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 437.57, ALogP 4.28, HBA 4, HBD 3, PSA 79.46, QED 0.46
Compound (SMILES): CN(C)c1cccc(C(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)c1
InChIKey: TVYLKCWJJZHCMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.35, ALogP 2.71, HBA 6, HBD 1, PSA 75.43, QED 0.73
Compound (SMILES): C#CCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIKey: LMLYKHUGZNVIDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.39, ALogP 2.85, HBA 4, HBD 0, PSA 56.26, QED 0.81
Compound (SMILES): CCn1ncc(CN2CCCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)c1C
InChIKey: PZHQTEVQGUAXTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.58, ALogP 5.21, HBA 4, HBD 2, PSA 65.95, QED 0.43
Compound (SMILES): COc1ccc(CCN(C)C(=O)C2CCN(Cc3ccccc3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: YRIUWEMDAPLSHZ-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.53, ALogP 3.62, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): CC(C)CC1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O
InChIKey: VGDYGMVCQVSLNS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.57, ALogP 1.64, HBA 5, HBD 1, PSA 107.1, QED 0.64
Compound (SMILES): COc1cc(C(=O)NCCC(C)C)c([N+](=O)[O-])cc1OC
InChIKey: JCYSXGLJLDCUQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.32, ALogP 2.39, HBA 5, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): O=S(=O)(NCc1ccccc1Cl)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: LPKNGXLSAFCBIG-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.88, ALogP 4.35, HBA 4, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): COc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: NYSAFQIENZSGOA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.55, ALogP 4.99, HBA 6, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)cc2CC1C
InChIKey: LHZWCXJZSVSQAN-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 490.03, ALogP 3.35, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): C=CCn1c(SCC(N)=O)nc(C)cc1=O
InChIKey: RUHXPLKBZBRBHL-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 239.3, ALogP 0.32, HBA 5, HBD 1, PSA 77.98, QED 0.46
Compound (SMILES): CC1CN=C(Nc2ccc(F)cc2)S1
InChIKey: QAZPKSKUOOWBMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 210.28, ALogP 2.73, HBA 3, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NC(=O)NCc1ccco1
InChIKey: USVAODRFSFPDHD-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 436.29, ALogP 2.95, HBA 6, HBD 3, PSA 112.91, QED 0.51
Compound (SMILES): CSc1nc(-c2ccccc2)nc(SC)c1C(C)=O
InChIKey: RVRWQSVEBWTKEU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.41, ALogP 3.79, HBA 5, HBD 0, PSA 42.85, QED 0.49
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)CCC2CCCCC2)cc1
InChIKey: JXSLCOKYDDWWPE-IZLXSDGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.7, ALogP 4.68, HBA 5, HBD 1, PSA 57.17, QED 0.48
Compound (SMILES): Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1
InChIKey: UETHIFLWBSWERZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.39, ALogP 4.27, HBA 4, HBD 1, PSA 61.32, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2F)cc1Cl
InChIKey: QLDODAWMXFTDBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.71, ALogP 4.13, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIKey: QMNHDUJCIDOJGW-MLAKCTNMSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 536.63, ALogP 4.37, HBA 5, HBD 2, PSA 114.09, QED 0.42
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1
InChIKey: JDBSGKGTKLQVEM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.32, ALogP 3.45, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NN(C)C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OPWWNKVWZGQGJX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 433.94, ALogP 1.93, HBA 6, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2ccc(OC)cc2)cc1
InChIKey: HBXJKSNXKQQQEV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.48, ALogP 4.94, HBA 2, HBD 2, PSA 33.62, QED 0.43
Compound (SMILES): CCC(C)OC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: FFSXMKQPWJREIE-GXDHUFHOSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.23, ALogP 4.96, HBA 4, HBD 0, PSA 63.23, QED 0.42
Compound (SMILES): CCOC(=O)COc1ccc2c(c1Cl)N=S=N2
InChIKey: ASCKOXMMPDSQNQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.71, ALogP 3.01, HBA 5, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1C
InChIKey: YZQZQUAKFNPEBG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.47, ALogP 4.22, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): FC(F)(F)c1cnc(Oc2ccc(-c3nnco3)cc2)c(Cl)c1
InChIKey: MGCLHINABSYDRQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.68, ALogP 4.6, HBA 5, HBD 0, PSA 61.04, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1
InChIKey: MUPMMKQQHLLQBN-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.44, ALogP 2.64, HBA 4, HBD 1, PSA 78.43, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-]
InChIKey: JMKGWFJNNWPBLS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 22922 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.81, ALogP 3.7, HBA 6, HBD 1, PSA 115.61, QED 0.31
Compound (SMILES): CCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC
InChIKey: OLALEGDVRAAJRH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 317.35, ALogP 2.99, HBA 7, HBD 1, PSA 103.53, QED 0.84
Compound (SMILES): COc1ccc(-n2ncc3c(NC(C)(C)CO)ncnc32)cc1
InChIKey: HPTNVZOVSLPSHI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.01, HBA 7, HBD 2, PSA 85.09, QED 0.75
Compound (SMILES): O=C(COc1ncnc2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: ZRAOAMQWVDSPMC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.32, ALogP 2.66, HBA 6, HBD 0, PSA 70.54, QED 0.69
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3ccccc31)CCC2
InChIKey: BQHADDZKAXXVBP-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 296.46, ALogP 4.97, HBA 2, HBD 1, PSA 28.78, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C(\N)C(Cl)(Cl)Cl)nc1
InChIKey: BPICEFQNJLNAQX-CLFYSBASSA-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 319.58, ALogP 2.44, HBA 4, HBD 2, PSA 91.8, QED 0.5
Compound (SMILES): CC1=CC(C)C(C(=O)O)C(C(=O)O)C1
InChIKey: ZSVDBGWHEBFPNB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 198.22, ALogP 1.37, HBA 2, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCCCCC3)no2)c1
InChIKey: PVFGMJONQCMETJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.36, ALogP 3.37, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1
InChIKey: LVHPBDOTUSVYRJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.39, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CN(C)CCCN(C(=O)c1ccco1)c1nc2ccc(Br)cc2s1.Cl
InChIKey: FNPVNSWGTIYKOT-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 408.32, ALogP 4.25, HBA 5, HBD 0, PSA 49.58, QED 0.61
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1CCC(C)C
InChIKey: PVLGSTFKFFQNMN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.36, ALogP 3.09, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): CCOC(=O)c1nnn(-c2ccccc2)c1C
InChIKey: DIRRVXYRKNYGCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 231.25, ALogP 1.75, HBA 5, HBD 0, PSA 57.01, QED 0.76
Compound (SMILES): C=C1c2cccc(OC)c2O[C@H](C(=O)OCC)[C@@H]1CCC(C)C
InChIKey: DTPRUFZNAQHCMQ-QAPCUYQASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.41, ALogP 4.08, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIKey: BXDITBIUDNRENE-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 408.32, ALogP 3.36, HBA 5, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: UKUNCUOWDRNGIV-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 413.47, ALogP 3.67, HBA 6, HBD 1, PSA 77.46, QED 0.78
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: OYWAZEBBJCUTQU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.94, ALogP 3.84, HBA 6, HBD 2, PSA 89.55, QED 0.57
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(C)(=O)=O
InChIKey: XJWOGSFLVCAPFK-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 343.41, ALogP 2.4, HBA 4, HBD 1, PSA 90.27, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(N)[nH]n2)cc1
InChIKey: FIMVEZWTACFRMZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 215.3, ALogP 2.96, HBA 2, HBD 2, PSA 54.7, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YHZHYXGYKHITQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 348.42, ALogP 1.24, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): Cc1cc(N=C(S)Nc2ccc(C)c(Cl)c2)[nH]n1
InChIKey: MOZOOFLWQXDTSP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.78, ALogP 3.71, HBA 2, HBD 3, PSA 53.07, QED 0.45
Compound (SMILES): NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc(C(F)(F)F)cc2[n+]1[O-]
InChIKey: HDDZNJKLUPUQIV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 475.25, ALogP 3.68, HBA 5, HBD 2, PSA 118.05, QED 0.24
Compound (SMILES): CC(SCc1ccccc1)C(=O)NN=C1CCN(C)CC1
InChIKey: FEKVHGCWWBBFBP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.45, ALogP 2.51, HBA 4, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): CC(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: USJUFFJYKDUOFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.41, ALogP 1.86, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(C[n+]1ccc(-c2nnc3n2CCC3)cc1)c1ccc(Cl)cc1.[Br-]
InChIKey: DGUPDUIYEVFISE-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.81, ALogP 2.72, HBA 4, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)n1
InChIKey: VNWAJCNEEDVPQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.42, ALogP 3.92, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): CCc1ccc(OCCNC(=O)c2cccs2)cc1
InChIKey: DQVBOJJHGUSAOS-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 275.37, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COC(=O)CNc1nc(-c2ccccc2F)nc2ccccc12
InChIKey: YJEQJYIRFMMFLI-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 311.32, ALogP 3.02, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): c1ccc2c(c1)CCCN2c1nc2ccccc2n2cnnc12
InChIKey: ZBKRLQLGOYDKLA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 301.35, ALogP 3.36, HBA 5, HBD 0, PSA 46.32, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc3c(=O)c4c([nH]c23)CCCC4)cc1
InChIKey: LTZJPNPEXBHDES-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 4.06, HBA 3, HBD 2, PSA 71.19, QED 0.74
Compound (SMILES): CCCN1CCN(CC2=C(C(=O)OCC)C(c3ccc(Cl)cc3)NC(=O)N2)CC1
InChIKey: YUUZJYZSUMWTQD-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.94, ALogP 2.54, HBA 5, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2CCC#N
InChIKey: ZRNZUXLLXPVUIP-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 364.41, ALogP 3.51, HBA 7, HBD 0, PSA 90.03, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)c1
InChIKey: DGQDOEGWLUSPAX-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 378.88, ALogP 6.18, HBA 3, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
InChIKey: XEXLJHXWQVDFRD-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 276.36, ALogP 3.23, HBA 4, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(N)=O
InChIKey: LFDMXJFRWBQWOI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.27, ALogP -0.16, HBA 3, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)NCc1cccs1
InChIKey: YJSLLQPFZIPAAB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.34, ALogP 2.75, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Fc1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1
InChIKey: QWHNGVTYVXLERO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.28, ALogP 2.72, HBA 5, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): O=C(CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[nH]n12)Nc1ccccc1
InChIKey: XCNLWXUOKPSZSX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.87, ALogP 3.47, HBA 6, HBD 2, PSA 92.15, QED 0.49
Compound (SMILES): O=C(NCCc1ccccc1)c1ccccc1Cl
InChIKey: PLSUZSSOFMKWLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.74, ALogP 3.31, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): c1cncc(CSc2ncnc3[nH]cnc23)c1
InChIKey: YKLRWNKTMVBHDK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 243.29, ALogP 2.04, HBA 5, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: YNGYZGSLRPBDBA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.42, ALogP 3.81, HBA 5, HBD 1, PSA 84.71, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2C)c1
InChIKey: QTVUXNABAZTZIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.46, ALogP 5.02, HBA 5, HBD 2, PSA 89.8, QED 0.43
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AZGZGYXOUXZFRX-SLPAIBBYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 728.66, ALogP 6.44, HBA 6, HBD 0, PSA 81.08, QED 0.19
Compound (SMILES): Cc1ccn2c(NC3CCCCC3)c(C(C)C)nc2c1
InChIKey: ZBWSHOLUYWNVJW-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 271.41, ALogP 4.51, HBA 3, HBD 1, PSA 29.33, QED 0.89
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCOCC1
InChIKey: SMHWYFWSKVCASE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.17, ALogP 3.12, HBA 4, HBD 0, PSA 55.57, QED 0.85