lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(NC(=O)Cn2ccn3nc(-c4ccc(OC)c(OC)c4)cc3c2=O)c1
InChIKey: NPGRGYAPOSQWEW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.48, ALogP 3.38, HBA 7, HBD 1, PSA 86.86, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)cc1OC
InChIKey: QPHSXFLZBMFIRW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.53, ALogP 5.57, HBA 7, HBD 0, PSA 62.58, QED 0.35
Compound (SMILES): CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CC[C@@H](O)C3
InChIKey: JDTZAGLGBRRCJT-SNVBAGLBSA-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 330.41, ALogP 2.22, HBA 6, HBD 2, PSA 85.44, QED 0.65
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1
InChIKey: LVTTXHKIFMXRTE-XHTHIGMCSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 559.62, ALogP 3.15, HBA 9, HBD 0, PSA 114.81, QED 0.38
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: HQGHYHCUUKCRHP-MRXNPFEDSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.51, ALogP 3.85, HBA 9, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): COc1cccc(CNc2ncc(-c3ccc(Br)cc3)n2C)c1
InChIKey: UBFGAIHRWAPZPF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.27, ALogP 4.47, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: BMPXLFNVEDLWLI-FMIVXFBMSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.18, ALogP 4.18, HBA 4, HBD 0, PSA 63.23, QED 0.47
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCCc2cnc[nH]2)cc1
InChIKey: DTAYIWANSJBPDS-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 308.39, ALogP 2.59, HBA 5, HBD 2, PSA 69.73, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)N(CCN2CCOCC2)c2nc3ccccc3s2)cc1.Cl
InChIKey: LCFXGFFGUXOJNT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 473.62, ALogP 3.13, HBA 7, HBD 0, PSA 79.81, QED 0.5
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)OCCO4)nc2n1
InChIKey: DXQJNPSAHBFRLQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.33, ALogP 1.76, HBA 7, HBD 1, PSA 90.64, QED 0.77
Compound (SMILES): N#Cc1cccc(-c2nccc(NCc3ccccc3)n2)c1
InChIKey: WVPZYKQUSRFKLQ-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 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.34, ALogP 3.63, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): Cc1cc(=O)oc2cc(OC3C=CC(C#CC(C)(C)C)OC3CO)ccc12
InChIKey: XKKZGDBDLSLGEV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.43, ALogP 3.21, HBA 5, HBD 1, PSA 68.9, QED 0.51
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: QRGDJLLTPXLDFW-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.47, ALogP 6.41, HBA 2, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: VWKVMMOOFOSRAX-SVBPBHIXSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 32286 nM (pChEMBL 4.489999771118164)
Descriptors: MW 524.08, ALogP 6.83, HBA 3, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): O=C(CCSCc1cccc(F)c1)NCCc1ccccc1
InChIKey: LPCDHKVGSCAZLV-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 317.43, ALogP 3.81, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CCc1cccc(NC(=O)CCc2nc3cccnc3n2Cc2ccc(OC)cc2)c1
InChIKey: DZSGABSBAFXXIC-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 414.51, ALogP 4.62, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cc1ccc(O)c(N=Nc2nccs2)c1
InChIKey: MZRKINSTWYZJLV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 219.27, ALogP 3.57, HBA 5, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): CCOC(=O)NNc1nncc2ccccc12.Cl
InChIKey: OMCOKCNIYWULQH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.24, ALogP 1.7, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12
InChIKey: QGJZLNKBHJESQX-CSVDFOEMSA-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 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC(NC(=O)c1ccco1)c1nc(-c2ccccc2)no1
InChIKey: QMQJUBCGTAHXBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 283.29, ALogP 2.82, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2)CC1)C(C)C
InChIKey: FAIBABZLZCCOIP-FPOVZHCZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.58, ALogP 1.44, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CS(=O)(=O)Cc2ccc(F)cc2)N3)cc1
InChIKey: RHRSBJHEKPWOBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.55, ALogP 3.41, HBA 5, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(F)c1
InChIKey: IBEQIYBEGFYSKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.43, ALogP 5.36, HBA 4, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(Cl)c(C(F)(F)F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NZHRCCFKPOZGEA-ZZSYSKQCSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 708.15, ALogP 7.15, HBA 5, HBD 0, PSA 71.85, QED 0.15
Compound (SMILES): Cc1cc(C)n2c(Nc3ccc(C(C)C)cc3)c(-c3ccsc3)nc2n1
InChIKey: HYOTXRRPLCVSRX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.5, ALogP 5.94, HBA 5, HBD 1, PSA 42.22, QED 0.49
Compound (SMILES): C[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: BDVFVCGFMNCYPV-LLVKDONJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): CC[C@@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32
InChIKey: WYJAPUKIYAZSEM-RBUKOAKNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.77, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): COc1cc(-c2[nH]c(C(=O)NCC3CCCO3)cc3c4ccccc4nc2-3)cc(OC)c1OC
InChIKey: UJTKFAJRHSQRMS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.52, ALogP 4.27, HBA 6, HBD 2, PSA 94.7, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1
InChIKey: FKLWTZDHAQPMOA-RBKLEYEVSA-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 519.57, ALogP 4.98, HBA 6, HBD 1, PSA 97.83, QED 0.38
Compound (SMILES): CO[C@@H]1COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H]1C
InChIKey: DBHOSEFKNMCOIU-PABRURBPSA-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 588.7, ALogP 2.49, HBA 9, HBD 2, PSA 138.49, QED 0.38
Compound (SMILES): Cc1cc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C
InChIKey: HSLSZMIILKBKJJ-PFCXFHTISA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.61, ALogP 4.67, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)o2)c1
InChIKey: ICHMESKGJCCSCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 3.43, HBA 6, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)O)c3cc4ccccc4cc3n2)cc1
InChIKey: OJVOTJROKBYRMX-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 356.38, ALogP 4.71, HBA 3, HBD 2, PSA 79.29, QED 0.52
Compound (SMILES): Cc1cccc(Nc2c(-c3ccsc3)nc3nc(C)cc(C)n23)c1
InChIKey: ASZJHRAMTYLMOV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.45, ALogP 5.13, HBA 5, HBD 1, PSA 42.22, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(-c4ccccc4)nn(-c4ccccc4)c3s2)cc1
InChIKey: CABRFUUVPLTEAF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.51, ALogP 6.31, HBA 4, HBD 1, PSA 46.92, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cccc(F)c4)C3)C2)cc1
InChIKey: SUVAHELZIMFWTB-HSZRJFAPSA-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 411.48, ALogP 3.99, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccc(Oc5ccccc5)cc4)ccc3F)CC2)c1
InChIKey: HXHGOIOFRINYGP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 559.66, ALogP 6, HBA 5, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1N(C)C
InChIKey: REEONSWUSCWVFV-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 383.52, ALogP 4.22, HBA 3, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc2c1CCCCC2
InChIKey: KJUSHPGMASSCPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.47, ALogP 4.07, HBA 6, HBD 1, PSA 73.86, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)cc(OC)cc1O
InChIKey: PJOOIAZRUIIQMU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 210.23, ALogP 1.89, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2nc(C#N)c(N3CCCCC3)o2)cc1OC
InChIKey: OLWQOCOSSYTIGM-VQHVLOKHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 3.72, HBA 6, HBD 0, PSA 71.52, QED 0.83
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: JNFPVGZZWOZGJV-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 323.4, ALogP 1.61, HBA 5, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): Cc1ccc(-c2cn3cccc(C)c3n2)cc1NS(=O)(=O)c1ccccc1
InChIKey: DXLYWQZXZFOMRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 4.42, HBA 4, HBD 1, PSA 63.47, QED 0.57
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
InChIKey: VTKAGANTFFZJAF-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 474.58, ALogP 1.94, HBA 6, HBD 2, PSA 108.05, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)cc(OC)c1
InChIKey: XEUFPMIQFRHEOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.56, ALogP 6.21, HBA 6, HBD 1, PSA 73.59, QED 0.32
Compound (SMILES): CC1=CC2C(C)(C)CC(=O)C[C@]2(C)CC1COc1ccc2c(c1)CC(=O)C=C2
InChIKey: FJQNHXDZOCYVOZ-XSIDSBFUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.51, ALogP 5.18, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: SBCCSJPMICDSGK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.49, ALogP 2.79, HBA 7, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)c1nc(-c2ccncc2)no1
InChIKey: ZLSCQWVJHIIQJP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.29, ALogP 2.69, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIKey: SSYJOGFDCBRAOG-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 386.9, ALogP 4.47, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1cccs1)c1ccc(C(F)(F)F)cc1
InChIKey: ZMCIWSPQAUSUEB-OVCLIPMQSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 395.49, ALogP 6.76, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CCc1ccc2c(c1)N=C(c1cccnc1)N=C(c1ccc(C(C)(C)C)cc1)N2
InChIKey: KBVMJEPAFZUCBQ-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 382.51, ALogP 5.89, HBA 4, HBD 1, PSA 49.64, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12
InChIKey: TWFOMURCRPDYHN-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 343.8, ALogP 3.02, HBA 6, HBD 0, PSA 56.37, QED 0.53
Compound (SMILES): NC(=O)SCC(=O)Nc1ccc2ncccc2c1
InChIKey: QHLDTZSGYPBOIJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.31, ALogP 1.99, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): Cc1ccsc1CN(C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: MNTINTDTQABOKE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 5.03, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)cc3)nc3cnccn23)cc1
InChIKey: XICDIBBCVLLYIT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O.O
InChIKey: ZOEFQKVADUBYKV-CAMOTBBTSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@H]12
InChIKey: CNIVQYNHMXWFBJ-NKAZZIAVSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.48, ALogP 1.32, HBA 6, HBD 2, PSA 99.43, QED 0.33
Compound (SMILES): CN(C)C1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)C1
InChIKey: XIHNPVJFZXLPOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.79, HBA 5, HBD 1, PSA 48.83, QED 0.66
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@@H]3[C@H](O)C=CC(=O)[C@H]3CC[C@H]2C1=O
InChIKey: YPJQUQCYASEHHE-BCAFQQORSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.39, ALogP 1.87, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): FC(F)(F)c1cc(NC(=S)Nc2ccc3cc4ccccc4cc3c2)cc(C(F)(F)F)c1
InChIKey: CFUOKLUICPHJND-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 464.43, ALogP 7.84, HBA 1, HBD 2, PSA 24.06, QED 0.18
Compound (SMILES): COc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3ccccc3F)oc2C)cc1OC
InChIKey: RYNOVBGSMYWXGP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.53, ALogP 3.41, HBA 6, HBD 1, PSA 96.65, QED 0.47
Compound (SMILES): Cn1c(=O)cnc2cnc(OCc3ccccc3)nc21
InChIKey: OBRRSRZMCRKVQE-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.28, ALogP 1.3, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)c(OC)c1
InChIKey: SDCHDGGIPNQFKO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.54, ALogP 1.9, HBA 8, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): CCC(C)NC(=O)c1cc(Sc2cccc(Cl)c2)nc2ccccc12
InChIKey: XHHLAWKZRWGBQJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.91, ALogP 5.57, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1C[C@@H](O)[C@@H](O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@H]12
InChIKey: ZLPKGXQZXNRBPP-LJFFPRQNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.38, ALogP 0.51, HBA 5, HBD 2, PSA 94.91, QED 0.76
Compound (SMILES): Cc1cc(O)c2c(c1O)C(=O)c1c(O)cc(C)c(O)c1C2=O
InChIKey: PUYQMSIYQIPSIN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.27, ALogP 1.9, HBA 6, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3)nc3c(oc4ccccc43)c2=O)c1
InChIKey: DNVWVHAWYCKDJS-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 455.54, ALogP 5.48, HBA 6, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2O
InChIKey: KXFFLWDYUNIJNU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.38, ALogP 3, HBA 5, HBD 1, PSA 57.15, QED 0.91
Compound (SMILES): COC(=O)N1C(=O)[C@](c2ccccc2)(C2CCCCC2)N1C(=O)OC
InChIKey: AAVLLOQMPXZIFJ-SFHVURJKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.38, ALogP 3.05, HBA 5, HBD 0, PSA 76.15, QED 0.82
Compound (SMILES): COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc1O
InChIKey: VFLDPWHFBUODDF-VHOZIDCHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: PMFYYHOMFCWACB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.92, ALogP 4.95, HBA 6, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccccc1
InChIKey: IGCNLKKYYNVLPJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.39, ALogP 3.81, HBA 3, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): COc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: BPHHNXJPFPEJOF-MCOZZWBDSA-J
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): COc1cccc2c1CCC1=CC(=O)CC[C@@]12C
InChIKey: VSZUGNOVOOTAQU-INIZCTEOSA-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 242.32, ALogP 3.19, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]123
InChIKey: DZHTXULHUPVGFH-JTJYXVOQSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  8220 nM (pChEMBL 5.085000038146973)
Descriptors: MW 432.95, ALogP 4.46, HBA 4, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(C#N)c1C
InChIKey: OEELJJUYHQCWHJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.84, ALogP 3.46, HBA 8, HBD 1, PSA 110.15, QED 0.65
Compound (SMILES): COc1cc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: WBUXZIADNDKWGC-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 376.5, ALogP 2.88, HBA 5, HBD 1, PSA 62.24, QED 0.86
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1
InChIKey: MXKBQTVPPXMKAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 531.08, ALogP 2.96, HBA 5, HBD 1, PSA 90.03, QED 0.59
Compound (SMILES): O=C(CSc1nccn1-c1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: BESXRVZDFGDZLU-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 411.38, ALogP 4.64, HBA 5, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)n1
InChIKey: GZVMDVGWBCXIBT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.53, ALogP 2.57, HBA 10, HBD 1, PSA 111.89, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccc1
InChIKey: COYHVIRIHZJRRJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.42, ALogP 3.8, HBA 4, HBD 1, PSA 63.47, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-c3cc(OC)c(OC)c(OC)c3)cc2N)cc1OC
InChIKey: OXLSWSZNPSIDJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.49, ALogP 2.41, HBA 10, HBD 1, PSA 124.13, QED 0.55
Compound (SMILES): N#CCSc1ccc2nc(-c3ccccc3)cn2n1
InChIKey: VXBMKMMDZMZPBL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.33, ALogP 3.01, HBA 5, HBD 0, PSA 53.98, QED 0.68
Compound (SMILES): CC(=O)O[C@@H](C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-ZETCQYMHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)CCl)CSC3)cc1
InChIKey: VBHNDRFOCUQDRA-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.81, ALogP 2.81, HBA 5, HBD 1, PSA 56.15, QED 0.88