lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N[C@@H]1CCc2cccc(OC)c2C1
InChIKey: RVIGBTUDFAGRTQ-LLVKDONJSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.31, ALogP 2.08, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccco2)n1
InChIKey: BDLRNICUDARSBG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.92, ALogP 3.75, HBA 6, HBD 0, PSA 93.37, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(CC)cc2)cc1
InChIKey: WFJLFBQLTHWGEQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.56, ALogP 5.63, HBA 5, HBD 1, PSA 75.29, QED 0.38
Compound (SMILES): CCOc1ccc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)cc1
InChIKey: QQTNDBVGULDYPS-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.47, ALogP 4.44, HBA 5, HBD 1, PSA 61.08, QED 0.48
Compound (SMILES): CC(C)CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: KJOVURTYEQDXQZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.49, ALogP 3.74, HBA 6, HBD 0, PSA 94.31, QED 0.6
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: CZXZFHGCGMJLDC-LJQANCHMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.47, ALogP 3.92, HBA 8, HBD 1, PSA 91.16, QED 0.48
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCN3CCCC3)c2n1
InChIKey: LMFZFUNNKMCXDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.51, ALogP 2.73, HBA 7, HBD 0, PSA 59.31, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(CCC#N)c3n2)c1
InChIKey: CHYCPHNXHGMPBZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.36, ALogP 2.16, HBA 8, HBD 1, PSA 105.72, QED 0.76
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: VBSOSHSQUNKBIU-SNVBAGLBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 0.74, HBA 7, HBD 0, PSA 73.14, QED 0.83
Compound (SMILES): COc1cc2c(Cc3c4c5c(cc(OC)c(OC)c5c5c(OC)c(OC)ccc35)CCN4C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: RUOFHNQGXSNLHB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 718.85, ALogP 7.94, HBA 10, HBD 0, PSA 80.32, QED 0.13
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1/N=C\c1ccccc1O
InChIKey: HYTXEOFJVZEFSX-ZDLGFXPLSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.34, ALogP 4.28, HBA 3, HBD 2, PSA 52.82, QED 0.82
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-AWEZNQCLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1
InChIKey: UAUDNBHQZLVOTM-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.95, ALogP 4.56, HBA 7, HBD 2, PSA 131.26, QED 0.36
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3Cc2ccc(F)cc2)C1
InChIKey: UJPSUWMUFYQXCH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 477.56, ALogP 3.56, HBA 6, HBD 0, PSA 64.31, QED 0.44
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)c1
InChIKey: DDPRPTZODSTNNV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.41, ALogP 4.22, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): COc1ccc(CSc2nc3ccncc3n2Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)cc1
InChIKey: RZBTZDHWOMTELG-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 502.6, ALogP 5.76, HBA 9, HBD 0, PSA 84.43, QED 0.24
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(OC)nc32)c1
InChIKey: XAPSNIAXMUMVLR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.46, ALogP 3.41, HBA 8, HBD 0, PSA 84.06, QED 0.43
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3nc(SC(C)C)ncc3Cl)sc2c1
InChIKey: WNXKUAWTPVUVKG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 408.94, ALogP 4.89, HBA 7, HBD 1, PSA 77, QED 0.46
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1
InChIKey: KVNQZVOXEZCBRJ-PECRYQBZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.65, ALogP 6.97, HBA 6, HBD 0, PSA 63.75, QED 0.27
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: FLVVNSBDSDHECI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.48, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCC4)c(=O)c3c2)cc1
InChIKey: IXVKOQDTRKXQNX-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 467.59, ALogP 4.51, HBA 4, HBD 3, PSA 108.13, QED 0.5
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1Cl
InChIKey: ZVNGHTIRSFCPFO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 306.15, ALogP 3.61, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1
InChIKey: RGSUZUQISVAJJF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.28, ALogP 2.56, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COCCNc1cc(-c2ccccc2C)ncn1
InChIKey: LUZYHBAKNVRWTA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 243.31, ALogP 2.51, HBA 4, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: AQDBKTIMLZJUFZ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.85, ALogP 3.67, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C)c2c1
InChIKey: LEFSKDLSUQIMBU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.45, ALogP 4.6, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): c1cn(-c2cc(-c3ccc4c(c3)OCO4)ncn2)cn1
InChIKey: YHWRPLDDIPDBJT-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 266.26, ALogP 2.06, HBA 6, HBD 0, PSA 62.06, QED 0.71
Compound (SMILES): Cc1cnc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)cn1
InChIKey: FFIHPLFDTQQFOP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.5, ALogP 3.38, HBA 7, HBD 2, PSA 109.76, QED 0.49
Compound (SMILES): COc1ccccc1CNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MCHHSWLALICWPO-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 491.57, ALogP 2.53, HBA 6, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: NSGBORVYWHXPRH-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.5, ALogP 4.28, HBA 5, HBD 2, PSA 83.98, QED 0.5
Compound (SMILES): Cl.NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc(C(F)(F)F)cc2[n+]1[O-]
InChIKey: DHDSIFRBVSGDTK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 4281 nM (pChEMBL 5.369999885559082)
Descriptors: MW 447.24, ALogP 3.76, HBA 5, HBD 2, PSA 100.98, QED 0.27
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(NCc3cccs3)n2)cc1
InChIKey: RQHGGBANDJASSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.44, ALogP 3.52, HBA 5, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3ccccc3CCN2C1
InChIKey: GAUYNTGXYGJOSH-RPBOFIJWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.58, ALogP 4.99, HBA 4, HBD 1, PSA 33.73, QED 0.69
Compound (SMILES): Cc1cccn2cc(-c3cccc(NC(=O)C(C)C)c3)nc12
InChIKey: KJJMTIDZHZFTCD-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.37, ALogP 3.9, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: WDGAHTSFUNVNJC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.36, ALogP 3.84, HBA 7, HBD 0, PSA 93.69, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: JEUXYGGARQOBNE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccccc3)c2=O)cc1
InChIKey: LLMXXZIHKOCISK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.45, ALogP 2.69, HBA 8, HBD 0, PSA 82.37, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2cc(C)on2)cc1
InChIKey: YZCZGDCVFNQZNJ-AQLBTNRMSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.57, ALogP 4.64, HBA 7, HBD 2, PSA 119.76, QED 0.3
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCN3CCSCC3)nc(C)nc21
InChIKey: ROSNHLBDCXMWBN-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.55, ALogP 3.81, HBA 7, HBD 1, PSA 58.87, QED 0.63
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WELXITGPURGGKZ-HGIQPGCESA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489.55, ALogP 3.42, HBA 4, HBD 1, PSA 82.71, QED 0.56
Compound (SMILES): CCCCN(C)CCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: DZFWWAVPDDTZTO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.96, ALogP 5.08, HBA 4, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1SCc1ccc(F)cc1
InChIKey: HMQKHGHCACYDGB-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 449.91, ALogP 5.85, HBA 6, HBD 0, PSA 73.31, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1.O=C(O)/C=C\C(=O)O
InChIKey: NMWGXMJVHMDGSA-BTJKTKAUSA-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 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4CNc4ccc(C)cc4)s3)CC2)cc1
InChIKey: WNUUXMKWWHCELF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 514.7, ALogP 5.13, HBA 7, HBD 2, PSA 75.08, QED 0.32
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: WBQXGLDSAYTTFT-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 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: XQPMYFXJTPUKIQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.47, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: BLVCUDHAADAALR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.44, ALogP 3.58, HBA 9, HBD 0, PSA 112.15, QED 0.44
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: SHQIJZQHQXJQAN-JOCHJYFZSA-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 517.45, ALogP 6.02, HBA 2, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc5c(c4)OCO5)n3)c2c1
InChIKey: FHNUHXIFOIMTOL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): Cc1cccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1
InChIKey: WGSDEFQPQMNFEY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.57, ALogP 5.05, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1
InChIKey: QNPKVRVAPYHLSR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.33, ALogP 1.69, HBA 7, HBD 1, PSA 96.49, QED 0.79
Compound (SMILES): CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-OAHLLOKOSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(C)c2n1
InChIKey: VBDRRLJOHZGXJR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.31, ALogP 1.46, HBA 7, HBD 0, PSA 69.9, QED 0.71
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cncnc32)cc1
InChIKey: BTBCBMIQAPKTHX-UHFFFAOYSA-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 330.35, ALogP 2.85, HBA 6, HBD 0, PSA 69.9, QED 0.58
Compound (SMILES): O=c1c(O)c(Br)ccc2c(Br)c(O)c(O)c(O)c12
InChIKey: FECIQGUYMDSZTE-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.97, ALogP 2.55, HBA 5, HBD 4, PSA 97.99, QED 0.53
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: LRWRULJRKDIYGQ-BWCIEUAASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.36, ALogP 0.17, HBA 7, HBD 1, PSA 105.67, QED 0.57
Compound (SMILES): CCCCCCC1Cc2cc(OC)c(OC)cc2C(C(C(=O)OCC)C(=O)OCC)O1
InChIKey: CPAPFBUNJBHHMJ-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.55, ALogP 4.4, HBA 7, HBD 0, PSA 80.29, QED 0.27
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccco1)c1ccc(C(=O)OC)cc1
InChIKey: VCRLEIBLXCVAPW-CXUHLZMHSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.46, ALogP 5.06, HBA 4, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1
InChIKey: MVGAIHMNOMLJNX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.47, ALogP 2.36, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(NS(C)(=O)=O)c4)n3)c2c1
InChIKey: CHFAKDLEJQNOSM-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.53, ALogP 3.66, HBA 6, HBD 3, PSA 109, QED 0.39
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1
InChIKey: KELDEYKYJNMKCP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.35, ALogP 1.97, HBA 7, HBD 0, PSA 87.7, QED 0.72
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cccc(-c5cnnc(O)c5)c4)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C(F)(F)F
InChIKey: PXVIREXFTYTKOW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 572.55, ALogP 6.18, HBA 7, HBD 3, PSA 122.03, QED 0.22
Compound (SMILES): Cc1ccc2nc(-c3cc(NC(=O)COc4ccc(C)c(C)c4)ccc3Cl)oc2c1
InChIKey: ZUXVGSYDGIUNHS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.9, ALogP 6.09, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2cccnc2)ncn1
InChIKey: JUADRHVNYARMHR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.3, ALogP 2.77, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)N2CCCCC2)cc1
InChIKey: HXCSTHZIHWOGEA-HJOGWXRNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.51, ALogP 4.76, HBA 5, HBD 0, PSA 57.23, QED 0.63
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N4CCOCC4)c3c2)cc1
InChIKey: OQQVVKFFIXMMMC-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 362.43, ALogP 2.84, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): C=CCn1c2ccccc2c(=O)c2cc(C#CC3(O)CCCCC3)ccc21
InChIKey: CELSLFYNSSTHNK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.45, ALogP 4.39, HBA 3, HBD 1, PSA 42.23, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)cc1
InChIKey: PFJINDAEWPFQHM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.56, ALogP 3.93, HBA 7, HBD 3, PSA 113.08, QED 0.35
Compound (SMILES): COc1ccccc1-c1nc(N(C)C)c2ccccc2n1
InChIKey: CQEGXYQXKIAAGG-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: KEOSJTIYNSQYET-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 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NYLVPTDMNUJYBK-ARROIKNCSA-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 595.7, ALogP 4.71, HBA 7, HBD 0, PSA 94.22, QED 0.27
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: NJVXCUNNOIMBKK-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.37, ALogP 4.26, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccccc3)c2n1
InChIKey: FSRRTWYIVWRRPL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.33, ALogP 3.13, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2cc(Nc3ccc(F)cc3)ncn2)cc1
InChIKey: ODQQNYDWMAZGAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.36, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(NCc3ccccc3)n2)cc1
InChIKey: JCGWVOTYYIJKPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.46, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccccc3)c2=O)cc1
InChIKey: MOGPRSMSEDMCRT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.47, ALogP 2.26, HBA 8, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2cccc(OC)c2)cc1
InChIKey: NMGXZYUYMYVGRC-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.46, ALogP 4.6, HBA 6, HBD 1, PSA 97.66, QED 0.44
Compound (SMILES): CC12C=C(/C=C/C=C/c3ccco3)C(C)(C1)C(/C=C/c1ccco1)CC2=O
InChIKey: UQMOFGNDJAVHLT-PCOYTALMSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.45, ALogP 6.09, HBA 3, HBD 0, PSA 43.35, QED 0.61
Compound (SMILES): Clc1cccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)c1Cl.[Cl-]
InChIKey: UOJIINSMTDWMRS-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.33, ALogP 6.14, HBA 3, HBD 1, PSA 28.8, QED 0.42
Compound (SMILES): Cc1cc2nc(-c3cccnc3O)[nH]c2cc1C
InChIKey: RFHFUGMAUREQBB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.28, ALogP 2.95, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(Br)ccc1O
InChIKey: MBHSDKKCDSFGHM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 536.35, ALogP 4.49, HBA 7, HBD 2, PSA 109.25, QED 0.36
Compound (SMILES): CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-QWRGUYRKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccc(F)cc1F
InChIKey: SDRZUAWVQCOUGK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.41, ALogP 3.09, HBA 6, HBD 2, PSA 92.15, QED 0.49
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: KUVIUCONEVBFLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.39, ALogP 3.16, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): CN1C(=O)N(C)C2=NNC=NC2(O)C1=O
InChIKey: PFKYMKKJQQXSGH-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 211.18, ALogP -1.86, HBA 6, HBD 2, PSA 97.6, QED 0.49
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: ATLUBHLMMRLNMT-LJQANCHMSA-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 340.4, ALogP 2.75, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COC(=O)c1ccc(C#CC(NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: WTVGFQYPMZWXAL-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.49, ALogP 5.08, HBA 3, HBD 1, PSA 55.4, QED 0.25
Compound (SMILES): COC(=O)CC1C(C)(C)C(OC(C)=O)C2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)C3CC[C@]1(C)C4=CC(=O)OC1c1ccoc1
InChIKey: AOUYWWJPLUTFAB-JOXYPDDASA-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 586.63, ALogP 3.4, HBA 11, HBD 1, PSA 147.8, QED 0.4
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N(C)C)nc32)c1
InChIKey: FNIXDKAFGBRKKO-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.37, ALogP 1.62, HBA 7, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCCc4nc(C)c(C)cc43)[C@@H]2O)c1
InChIKey: AOAWANZBETVPQK-OLONBWAZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 531.65, ALogP 5.16, HBA 8, HBD 1, PSA 85.64, QED 0.42
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1
InChIKey: ZHRWTGQQFIGOKS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.5, ALogP 4.7, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: QYAYPRNHYJPSRG-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.57, ALogP 4.39, HBA 5, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3C)ncn2)c(OC)c1
InChIKey: DBZUUAZUDSUCCS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.41, ALogP 4.08, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NC3CCN(Cc4ccccc4)C3)nc(C)nc21
InChIKey: NVWOKJJKHBGSCM-UHFFFAOYSA-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 444.56, ALogP 5.04, HBA 6, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIKey: MDGSCHASRJOGBG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 1.03, HBA 7, HBD 0, PSA 73.02, QED 0.68