lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(-c2ccccc2Cl)o1
InChIKey: GMIDWDDULHMGLA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.76, ALogP 3.51, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): CCOc1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIKey: FLOYYMSRUPWQNA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 509.45, ALogP 4.44, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4nc5ccccc5[nH]4)c3)c3ccccc23)cc1
InChIKey: WRZQITGDMVDONB-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 534.65, ALogP 6.01, HBA 6, HBD 3, PSA 112.66, QED 0.23
Compound (SMILES): CN[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@](O)(CO)[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]2N=C(N)N)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: FKPBACJNXWORIH-LHXOZQNJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 583.6, ALogP -8.37, HBA 15, HBD 13, PSA 339.59, QED 0.09
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIKey: WGXLDXBBAILRBU-UNOMPAQXSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.51, ALogP 1.41, HBA 9, HBD 1, PSA 136.38, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)N1c2ccccc2C(C)(c2ccc(Cl)cc2)CC1(C)C
InChIKey: RMBARTZIUXHPOY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.95, ALogP 6.48, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12
InChIKey: PRPBVLJVFHSYCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 606.06, ALogP 4.11, HBA 9, HBD 2, PSA 130.92, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)c1
InChIKey: AQLSLJAUEXOJPV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.4, ALogP 4.27, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): COc1ccccc1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: URWOMOAEGDFDIK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.83, ALogP 4.37, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIKey: FIOSUKGNQNJCKG-JXMROGBWSA-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 352.44, ALogP 3.26, HBA 6, HBD 0, PSA 65.53, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1
InChIKey: DZLMOMQAXUSPAG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2129 nM (pChEMBL 5.670000076293945)
Descriptors: MW 425.47, ALogP 3.07, HBA 7, HBD 1, PSA 89.99, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: NLEJTBXQURPUBQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.48, ALogP 4.59, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2C)c1
InChIKey: FRPPPLPAVSREMD-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 456.56, ALogP 4.96, HBA 5, HBD 1, PSA 88.85, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: QKRCYNFKJWLIMU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.47, ALogP 5.91, HBA 5, HBD 1, PSA 75.01, QED 0.34
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)n1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: JFFOVFJBVBHJBF-BUHFOSPRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.44, ALogP 5.46, HBA 4, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C(=O)NCc3ccc(Cl)cc3)sc3nc(C)cc(C)c23)cc1
InChIKey: AHCIRVLJXHDOOB-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 463.99, ALogP 6.06, HBA 4, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSC(=O)c2ccccc2)cc1.O=S(=O)(O)O
InChIKey: LHPLCTDSZRMNMK-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  83930 nM (pChEMBL 4.076000213623047)
Descriptors: MW 342.46, ALogP 4.04, HBA 4, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c(C)c1
InChIKey: WUONCSGYGHJEFV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.01, ALogP 4.56, HBA 6, HBD 1, PSA 76.36, QED 0.46
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1
InChIKey: AQQSEBIDPFWDBF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.55, ALogP 6.17, HBA 5, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@H]1O
InChIKey: LDYMCRRFCMRFKB-ZUMXRPEOSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): Cc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1C
InChIKey: BZTHTYIYLABNLQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.92, ALogP 3.37, HBA 7, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccc(F)cc2)s1
InChIKey: DUIYDIILKGBDKY-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 372.45, ALogP 2.09, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1.[Cl-]
InChIKey: QKFGTRJDJVUSHY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.42, ALogP 3.34, HBA 4, HBD 2, PSA 57.9, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: QCNUQNHXBARUTH-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 483.01, ALogP 6.1, HBA 6, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl
InChIKey: ZCDDBUOENGJMLV-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.34, ALogP -0.8, HBA 9, HBD 3, PSA 151.14, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(Cc3cc4c(cc3Cl)OCO4)c(=O)n12
InChIKey: XWETYNQOLQLOIH-XJIHXPSZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.05, ALogP 3.01, HBA 11, HBD 1, PSA 121.74, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(Cl)cc4)c(-c4ccc(Br)cc4)c3c2N)cc1
InChIKey: MWIMHUBGPZTUCI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 621.94, ALogP 7.78, HBA 6, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): CCOC(=O)c1noc2ncnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c12
InChIKey: VAHYMGWVQWIULV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.38, ALogP 3.14, HBA 8, HBD 0, PSA 84.59, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1
InChIKey: HLVMQOIEXOOQNR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 369.46, ALogP 3.61, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCC
InChIKey: CSRGRGSMEUKQSD-XQAXIDAFSA-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 411.72, ALogP 6.92, HBA 3, HBD 3, PSA 52.49, QED 0.13
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCc1ccc(Cl)cc1
InChIKey: ZKGILCUAFUWHKH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.96, ALogP 4.41, HBA 5, HBD 1, PSA 68.92, QED 0.38
Compound (SMILES): CS[C@]12C(=O)C[C@]3(C)[C@@H](CC[C@@]3(O)C(=O)CO)[C@@H]1CCC1=CC(=O)CC[C@]12C
InChIKey: MSEBSCSYBGIIJX-FACJCZCKSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.54, ALogP 2.48, HBA 6, HBD 2, PSA 91.67, QED 0.75
Compound (SMILES): Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)NCc2ccccc2Cl)c2ccccc21
InChIKey: HSVOTTUXJDZNNU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.98, ALogP 4.53, HBA 5, HBD 1, PSA 72.16, QED 0.43
Compound (SMILES): Cc1csc2nc(-c3cccc(NS(C)(=O)=O)c3)cn12
InChIKey: XWUKCZPTYQHFRP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.4, ALogP 2.74, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): CC(C)c1ccc(OCc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1
InChIKey: GIMHHDGHDPODHM-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 376.48, ALogP 5.13, HBA 5, HBD 0, PSA 43.6, QED 0.49
Compound (SMILES): COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC(F)(F)F)cc3)C2)cc1
InChIKey: XJEUBXWDZOEEFQ-OAHLLOKOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.35, ALogP 5.12, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(C(=O)NCCc3ccc(Cl)cc3)oc(=O)c3ccccc23)cc1
InChIKey: FCAMJXKPJMDSDG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.89, ALogP 5.39, HBA 3, HBD 1, PSA 59.31, QED 0.47
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2c(C(=O)Nc3ccccc3F)oc3ccccc23)c1
InChIKey: ZTRUAXGGEQZUAV-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 402.43, ALogP 5.69, HBA 3, HBD 2, PSA 71.34, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(C(=O)NCc2nc3cccnc3n2Cc2ccc(C)cc2)cc1
InChIKey: QRUQGHOICCQHTG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.55, ALogP 4.56, HBA 5, HBD 1, PSA 63.05, QED 0.45
Compound (SMILES): Cc1ccccc1-c1ccnc2c(-c3ccc(F)cc3)c(C)nn12
InChIKey: HLNFYACOCNCVEP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.37, ALogP 4.82, HBA 3, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1-c1ccccc1
InChIKey: DSGMLXQJMHUELX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.5, ALogP 5.56, HBA 6, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): CCN(C(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C)c1cc(OC)ccc1OC
InChIKey: IEMLBFKJKCQFSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.01, ALogP 5.22, HBA 8, HBD 0, PSA 87.82, QED 0.28
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)cc1OC
InChIKey: NGAFVHHCTOBADR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 463.92, ALogP 4.05, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): CC(C)c1ccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIKey: AKRBLHOOHXRAOX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.44, ALogP 2.99, HBA 4, HBD 1, PSA 78.84, QED 0.91
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccc3nc(N(CC)CC)cc(C)c3c2)cc1
InChIKey: YCIJYURDIUPMLP-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 389.54, ALogP 5.98, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccc(Br)c2)oc1NCc1ccccc1
InChIKey: GMSDLBBTHTWQHI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.81, ALogP 6.2, HBA 5, HBD 1, PSA 72.2, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: KGRMJQMDCWZCHR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: YMHSTXKMQOYHHR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.54, ALogP 3.95, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCc1ccc(C2=C(C)C(N3CCC(C(=O)Nc4cccc(OC)c4)CC3)=NS2(=O)=O)cc1
InChIKey: WMRZFJFUIMQBAK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 467.59, ALogP 4.08, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): CC1CCN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)CC1
InChIKey: NARUONNBOZIJJS-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 449.37, ALogP 3.88, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: STTKRONORLRJON-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CC(CC(O)C1OC1(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CC[C@@]12C
InChIKey: GKQMMZUXYRXFOH-HSXLPEBBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.71, ALogP 6.73, HBA 3, HBD 1, PSA 49.83, QED 0.38
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)nc2s1
InChIKey: OMQJMRJVGZNLHS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 454.55, ALogP 4.15, HBA 8, HBD 1, PSA 102.66, QED 0.56
Compound (SMILES): CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: SIDBFLPEKDHBOF-OYYXRSNLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 645.61, ALogP 2.8, HBA 10, HBD 0, PSA 131.88, QED 0.26
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1O
InChIKey: ZKKIDFWUQTZTLQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.32, ALogP 4.29, HBA 6, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): CCc1cccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIKey: AXHHROMUTDNNJV-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 467.57, ALogP 4.72, HBA 5, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): COc1cc2ccccc2cc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIKey: LMNQMUXISGEABX-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 421.5, ALogP 4.56, HBA 5, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): COc1ccc(-n2nc3c4c([nH]cc-3c2=O)CCCCC4)cc1
InChIKey: XRUUVUYJUULCBQ-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 309.37, ALogP 2.94, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IMEGSIOFZJMERB-OFIBRAPPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 654.67, ALogP -0.01, HBA 15, HBD 2, PSA 213.86, QED 0.16
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: JZOKTFOUJFLJDL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.42, ALogP 4.34, HBA 9, HBD 1, PSA 125.44, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: KOIHQBARQVOKJJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.52, ALogP 5.24, HBA 4, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCCC(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1
InChIKey: QVXBMWPAYUCPFT-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 375.22, ALogP 4.7, HBA 4, HBD 2, PSA 75.36, QED 0.69
Compound (SMILES): CN(C)c1cccc(OC2C=CC(C#Cc3ccccc3)OC2CO)c1
InChIKey: PCCOXWOCHMGQTO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.43, ALogP 2.87, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1
InChIKey: RKJJGBLQROYCLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.54, ALogP 2.01, HBA 7, HBD 3, PSA 142.72, QED 0.51
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)NCc2ccccc2Cl)c1C
InChIKey: CBBKYVJEDCLPOG-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 362.86, ALogP 3.71, HBA 3, HBD 2, PSA 71.19, QED 0.74
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIKey: YAKPOGMJJMITSX-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  8180 nM (pChEMBL 5.086999893188477)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1ccccc1C1=Nn2c(nc3sc(C(=O)Nc4ccccc4Cl)c(C)c3c2=O)SC1
InChIKey: KDQHWWGVOXTOTK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497, ALogP 5.04, HBA 8, HBD 1, PSA 85.58, QED 0.4
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3Cl)cc12
InChIKey: FZWPCBBXFRKAJM-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 340.81, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: JPGSWRCXRAGITI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 488.57, ALogP 2.14, HBA 8, HBD 4, PSA 146.19, QED 0.4
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1
InChIKey: HIVGYKUWBMGSIY-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.52, ALogP 4.36, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)NCC(C)c3ccccc3)c3ccccc32)cc1
InChIKey: PUNYSOSRLRQRDP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.56, ALogP 5.85, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-PORYWJCVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): COc1ccc(OCC2Cc3c(-c4ccccc4)nc4c(c3CO2)CN(CCOc2ccccc2)CC4)cc1
InChIKey: RFICEULJUUXYDG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.65, ALogP 5.71, HBA 6, HBD 0, PSA 53.05, QED 0.28
Compound (SMILES): C[C@H]1[C@@H](O)[C@@H](C)/C=C\C=CCC/C=C\C=C/C=C\C=C[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)[C@H]2C(=O)O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C
InChIKey: VQOXZBDYSJBXMA-AOCGJXBHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 926.11, ALogP 0.94, HBA 17, HBD 12, PSA 319.61, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(F)cc3c2=O)cc1
InChIKey: PAPWCLSLNRENCQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.5, ALogP 3.65, HBA 7, HBD 1, PSA 103.7, QED 0.45
Compound (SMILES): CO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: GWQPYXSZVOGASI-VOYKCCRSSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.51, ALogP 4.48, HBA 7, HBD 0, PSA 75.58, QED 0.24
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1C
InChIKey: XYTBDLIUBOQAAI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4797 nM (pChEMBL 5.320000171661377)
Descriptors: MW 338.45, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c2cc(Cl)ccc2O1
InChIKey: RNVNNMJPXPQAIW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.99, ALogP 4.77, HBA 3, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: ZTUOHVOEGOBJRN-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 491.57, ALogP 3.46, HBA 7, HBD 2, PSA 127.51, QED 0.39
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2F)cc1)c1cccs1
InChIKey: HZZUBEVCTSBMHA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.38, ALogP 4.39, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1ccc(OC)c(C(=O)c2c(N)c(-c3nc(-c4ccc(C)c(C)c4)cs3)c3ccccn23)c1
InChIKey: CJAGJGHCYGUOLV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.59, ALogP 6.18, HBA 7, HBD 1, PSA 78.85, QED 0.29
Compound (SMILES): Cc1ccc(CNC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3ccc(C)nc32)cc1
InChIKey: ZIAOMUDHDIYRQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.93, ALogP 4.21, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(CCc2ccccc2)c1=O
InChIKey: DFNHZMDIDRGYJO-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 309.37, ALogP 1.8, HBA 6, HBD 0, PSA 63.91, QED 0.74