lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(NC(=O)c2oc3ccccc3c2C)c1
InChIKey: HRKQCTSZQZQODH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.3, ALogP 3.7, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(N(C)C)nc21
InChIKey: ZYWIDORIZUDHCA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.4, ALogP 1.63, HBA 8, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): COc1ccc(CNc2ccccn2)c(O)c1
InChIKey: OLSHIGRVCLMZIR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 2.41, HBA 4, HBD 2, PSA 54.38, QED 0.85
Compound (SMILES): CN(C)c1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)cc1
InChIKey: VFUYXKAZXVVHRU-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 456.59, ALogP 4.99, HBA 3, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)cc1Cl
InChIKey: HIHKYEOZCFCQCR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.87, ALogP 4.95, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)Cn1nc(C)n2cccc2c1=O
InChIKey: UYZQNFCDSOUGKQ-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 312.33, ALogP 1.45, HBA 6, HBD 1, PSA 77.63, QED 0.79
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)cc1
InChIKey: ZVWBYHKNNYFADF-IZZDOVSWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.54, ALogP 5.44, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1
InChIKey: NOKVCZNGVOGTFB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COc1cc(OC)c(NC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1Cl
InChIKey: BILYLOXLKQLKQO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.94, ALogP 4.88, HBA 4, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: VUKNYLCPIARKKX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.48, ALogP 1.15, HBA 9, HBD 2, PSA 128.66, QED 0.44
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCN(C)CC3)c(C)o2)c1
InChIKey: CRWNSLYFBXNDBC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.59, ALogP 1.33, HBA 8, HBD 1, PSA 104.98, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)no2)cc1
InChIKey: QMNXLIZDHLXJIF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.46, ALogP 6.03, HBA 6, HBD 1, PSA 94.57, QED 0.3
Compound (SMILES): COc1ccc(CNc2cc(-c3cccnc3)ncn2)c(OC)c1
InChIKey: GHEBWLYCOVNZSL-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.37, ALogP 3.17, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): COc1ccccc1CNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: MFYHFBWQZZBFBK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.51, ALogP 4.76, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): Cc1ccc(-c2nn(CCC(=O)O)cc2/C=C\C(=O)c2ccc(Br)cc2)cc1
InChIKey: ODPJFPAJUAAVPL-FLIBITNWSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 33990 nM (pChEMBL 4.46999979019165)
Descriptors: MW 439.31, ALogP 4.99, HBA 4, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(Nc4cccc(F)c4)ccc3c2)CC1
InChIKey: DXAXBVZUPDLZDU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.49, ALogP 4.54, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(Br)c1)N2
InChIKey: MEALKQDRUBCHFH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 537.48, ALogP 2.87, HBA 6, HBD 3, PSA 107.61, QED 0.43
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CCCCC1
InChIKey: WVVSHMWXTCWGBO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 529.63, ALogP 6.42, HBA 7, HBD 0, PSA 86.05, QED 0.29
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: ISDJODAVHGDQPD-SECBINFHSA-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 275.31, ALogP 0.43, HBA 7, HBD 0, PSA 73.14, QED 0.81
Compound (SMILES): COc1ccc(-c2noc(-c3nnn(-c4ccc(C(C)C)cc4)c3C)n2)cc1OC
InChIKey: UAOBLUJGWWWIHV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.46, ALogP 4.43, HBA 8, HBD 0, PSA 88.09, QED 0.47
Compound (SMILES): CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: ZEKZUBIXBVILLP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14900 nM (pChEMBL 4.827000141143799)
Descriptors: MW 480.44, ALogP 3.34, HBA 6, HBD 1, PSA 105.02, QED 0.35
Compound (SMILES): NCC(O)CN.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IPPHEMKWEPRJKI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 356.46
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIKey: HUTUITSUDMLDQV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4150 nM (pChEMBL 5.381999969482422)
Descriptors: MW 449.46, ALogP 1.39, HBA 9, HBD 0, PSA 128.52, QED 0.34
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1OC
InChIKey: VJPJJURXKSDMRA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.35, ALogP 4.6, HBA 6, HBD 1, PSA 73.86, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Cc2noc3ccc(C)cc23)cc1Cl
InChIKey: VHDLTEMKCUADBY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.77, ALogP 3.98, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: KZRBPBKODKQELP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.45, ALogP 3.4, HBA 7, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)c2ccccc2Br)o1
InChIKey: GKIKRIWRRDYEGQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.23, ALogP 4.79, HBA 3, HBD 0, PSA 46.59, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: LIRCDOVJWUGTMW-VUUHIHSGSA-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 423.21, ALogP 1.32, HBA 7, HBD 3, PSA 156.07, QED 0.22
Compound (SMILES): CCn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21
InChIKey: BMHNZRXRIRZIRY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.21, ALogP 4.94, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc(F)cc2)cc1
InChIKey: WUGIKSNMIAWWNO-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 465.52, ALogP 4.6, HBA 5, HBD 0, PSA 57.23, QED 0.49
Compound (SMILES): CC1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
InChIKey: QTWPJCLMVBRJFW-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 472.59, ALogP 3.02, HBA 7, HBD 1, PSA 84.53, QED 0.43
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c2cc(C)ccc2O1
InChIKey: NBVKPAFZDPCIIE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.6, ALogP 4.81, HBA 3, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCc1cccs1
InChIKey: PZVDRVFBZBKYHR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCNC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: PRVAUHQBSBMJCR-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 407.35, ALogP 4.25, HBA 3, HBD 2, PSA 47.61, QED 0.78
Compound (SMILES): Cc1cc(C)c(OCC(=O)N(Cc2cccc(F)c2)Cc2ccco2)c(C)c1
InChIKey: OLBMZLMGLHXTAY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.45, ALogP 4.95, HBA 3, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): CCCc1cc2c(n1Cc1ccco1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: WFXBEVMUNKOKLH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.57, ALogP 4.99, HBA 5, HBD 0, PSA 64.68, QED 0.49
Compound (SMILES): COc1ccccc1CNc1nc(-c2c(C)noc2C)nc2ccccc12
InChIKey: PXEZALBLYXTSCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.42, ALogP 4.52, HBA 6, HBD 1, PSA 73.07, QED 0.56
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)S(=O)(=O)c2ccccc2)c1
InChIKey: KIAGLHZEKPHRMR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 451.52, ALogP 2.79, HBA 7, HBD 1, PSA 111.91, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c(O)c1O
InChIKey: FUDSTWAOSUDFKD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.25, ALogP 2.34, HBA 4, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AUVPCABMYCTSLL-TUDCREIJSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 613.72, ALogP 2.15, HBA 8, HBD 1, PSA 113.42, QED 0.37
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccc4occc(=O)c4c3)cs2)CC1
InChIKey: ADNGRPBATFJXDX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.42, ALogP 2.62, HBA 6, HBD 1, PSA 89.43, QED 0.78
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)cc1O
InChIKey: HHQDIIXGJMMKLS-KEBDBYFISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.38, ALogP 2.66, HBA 6, HBD 3, PSA 105.17, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C2Nc3c(C)cccc3-c3cc(C)nn32)cc1
InChIKey: RGLLYBOKWDKKIZ-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 333.39, ALogP 3.93, HBA 5, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: ZBESASFHIWDSCJ-WCWDXBQESA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 428.66, ALogP 8.31, HBA 2, HBD 1, PSA 54.37, QED 0.13
Compound (SMILES): CCOc1ccc2cc(C#N)c(=O)oc2c1
InChIKey: YAFGHMIAFYQSCF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.21, ALogP 2.06, HBA 4, HBD 0, PSA 63.23, QED 0.72
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: VMIIIFFYLKYJRK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.9, ALogP 4.04, HBA 7, HBD 2, PSA 97.1, QED 0.41
Compound (SMILES): Cl.FC(F)(F)c1cccc(N2CCNCC2)c1
InChIKey: DGNLGWJZZZOYPT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.23, ALogP 2.12, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): COC(=O)CC1c2ccccc2C=C(/C=C/c2ccc3c(c2)OCO3)N1C(=O)OC
InChIKey: BADWNVHEGXMHGT-VQHVLOKHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.42, ALogP 4.16, HBA 6, HBD 0, PSA 74.3, QED 0.71
Compound (SMILES): Cc1cccc(-n2ncc3c(Nc4ccc(C)c(Cl)c4)ncnc32)c1
InChIKey: IIPZMUYNNPIFBA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.83, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Cc1noc(-c2ccccc2OCC(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: XWUAONDIABWHSU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.32, ALogP 2.97, HBA 7, HBD 1, PSA 120.39, QED 0.53
Compound (SMILES): CC(=O)C1=C(O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O
InChIKey: SZINUGQCTHLQAZ-VUCTXSBTSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.79
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: MZUZNLLNZJCOLE-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 420.51, ALogP 3.82, HBA 5, HBD 0, PSA 51.24, QED 0.61
Compound (SMILES): Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1
InChIKey: UZYFTFWELMQOMM-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 418.46, ALogP 3.4, HBA 7, HBD 1, PSA 104.5, QED 0.5
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(C)c3)nc3n[nH]c(C)c3c2=N)cc1
InChIKey: SKZMEBDYZBVTFE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.97, ALogP 4.24, HBA 7, HBD 3, PSA 108.68, QED 0.29
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC
InChIKey: JSKMAZARQKNGOU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.98, ALogP 5.28, HBA 6, HBD 1, PSA 81.7, QED 0.5
Compound (SMILES): COc1cccc(-n2c(/C=C/c3cccc(C)c3)nc3ccccc3c2=O)c1
InChIKey: ZWYMSHDXJAUGFG-BUHFOSPRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.44, ALogP 4.87, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCc1ccc(Cl)cc1
InChIKey: GBOAMFFHXRNGMA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.84, ALogP 2.95, HBA 6, HBD 1, PSA 80.49, QED 0.74
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)cc4)ccc3o2)cc1Cl
InChIKey: HDLOEAJBFWHKJP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 392.84, ALogP 5.72, HBA 4, HBD 1, PSA 64.36, QED 0.48
Compound (SMILES): COc1ccc(C(CCN2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: JSFWNCOWDQVBSP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 499.61, ALogP 6.1, HBA 6, HBD 0, PSA 61.14, QED 0.26
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3ccccc3F)C(=O)C2)cc1C
InChIKey: PASVWLKXKUTJBJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.47, ALogP 4.94, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: CKFFCIBFRSPHPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.39, ALogP 3.43, HBA 8, HBD 0, PSA 117.48, QED 0.51
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: JIQXKCCKBHZXPI-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 392.33, ALogP 5.47, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc2c(=O)c3c([nH]c12)CCCC3
InChIKey: SFBNUSHFRFNADT-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 332.4, ALogP 3.97, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): Cc1ccc(C)c(Cn2nc(-c3cc(C)ccc3C)ccc2=O)c1
InChIKey: ZFYSNSJEYVCUNO-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 318.42, ALogP 4.19, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1
InChIKey: WQPFMLOPMFWRCQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.38, ALogP 4.6, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): Cc1ccc2cccc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)c2n1
InChIKey: RQGGHFFPFQPCCH-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 399.29, ALogP 5.1, HBA 3, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CCc1ccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIKey: PGANPVSLGNEXPS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.58, ALogP 4.78, HBA 5, HBD 1, PSA 51.85, QED 0.42
Compound (SMILES): Cc1ccc(Cn2c(C)c3cnn(CC(=O)N4CCN(c5cc(C)ccc5C)CC4)c(=O)c3c2C)cc1
InChIKey: GCHGDFVZAWAGJU-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 497.64, ALogP 4.14, HBA 6, HBD 0, PSA 63.37, QED 0.42
Compound (SMILES): COc1ccc(OCc2nnc(-c3ccccc3)o2)cc1
InChIKey: IOBLPRFNPQBNHQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 3.32, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): Cc1ccc(CSc2nc3ccccc3c(=O)n2C)cc1
InChIKey: LCYNQMSGRBEIHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.4, ALogP 3.53, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CCOc1ccc(-c2nc(SCC(=O)Nc3cc(F)ccc3F)n3[nH]c(=O)cc3n2)cc1
InChIKey: SPFBFHIKDVTYOA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11490.9 nM (pChEMBL 4.940000057220459)
Descriptors: MW 457.46, ALogP 3.49, HBA 7, HBD 2, PSA 101.38, QED 0.41
Compound (SMILES): CC(C)CNCCc1ccccn1
InChIKey: LIYDXVXRMIKYIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 178.28, ALogP 1.87, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(NCCN2CCOCC2)ncn1
InChIKey: MMPVGWFBBFDPMS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.36, ALogP 2.91, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): CCOc1ccc(CNCc2c(C(=O)O)n(Cc3ccccc3C)c3cc(OC)ccc23)cc1OC
InChIKey: HUFOSMMCTICAAQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.58, ALogP 5.4, HBA 6, HBD 2, PSA 81.95, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccc(C)cc4)nn3c2C)cc1F
InChIKey: RNSCDXORGMUFAL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.56, ALogP 3.74, HBA 7, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIKey: PSOMTAJUCWKBSJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 480.51, ALogP 4.08, HBA 5, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)c2cc(O)ccc2O1
InChIKey: ZRFBKIHTJKSSEK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.27, ALogP 2.56, HBA 5, HBD 1, PSA 64.99, QED 0.64
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(Br)cc2)n2ncc(C(=O)Nc3cccc(C)c3)c2N1
InChIKey: IRXBRBPEJASSPE-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 570.49, ALogP 6.75, HBA 5, HBD 3, PSA 88.05, QED 0.25
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ncn[nH]1
InChIKey: BHQONEZYXUINHI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.18, ALogP 0.51, HBA 6, HBD 1, PSA 122.09, QED 0.48
Compound (SMILES): CCCCS(=O)(=O)N1CCc2nc(-c3ccc(OC)cc3C)c3c(c2C1)CO[C@@H](c1ccccc1)C3
InChIKey: CLYRAHBTEHUBMY-MUUNZHRXSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 506.67, ALogP 5.37, HBA 5, HBD 0, PSA 68.73, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1
InChIKey: ZYBJXDCXXDQHMY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.47, ALogP 2.21, HBA 6, HBD 1, PSA 106.53, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2c(C(C)C)cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: QUNZJLCTZVWVOP-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.55, ALogP 2.66, HBA 9, HBD 1, PSA 112.29, QED 0.42
Compound (SMILES): CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3OC)c2=O)OCCO4)cc1
InChIKey: YXTAYJGLRVECNW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.57, ALogP 4.59, HBA 7, HBD 2, PSA 90.82, QED 0.37