lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCCC2(C)C3C(O)CC2(C)C(O)C31
InChIKey: VWMGBHVRRNKOAE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 238.37, ALogP 2.58, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CCCN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c1ccccc1C
InChIKey: DSHUPBBHUPJQQV-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 377.47, ALogP 5.37, HBA 4, HBD 0, PSA 50.52, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3csc(NC(=O)Nc4ccccc4OC)n3)CC2)cc1
InChIKey: CWLOYLAAKJOSCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.58, ALogP 3.7, HBA 7, HBD 2, PSA 96.03, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1C
InChIKey: QHKZCCCQOLBPHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 313.32, ALogP 0.45, HBA 7, HBD 1, PSA 98.88, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)cc1
InChIKey: VOKFQDAZKRGQKV-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 500.94, ALogP 3.65, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): CC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc3c2C1
InChIKey: DYLVBTQTDUBMIS-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 427.52, ALogP 5.08, HBA 4, HBD 2, PSA 96.61, QED 0.6
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3Br)cnc21
InChIKey: WGIPEKFXUFWBHH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.24, ALogP 3.16, HBA 5, HBD 0, PSA 52.71, QED 0.7
Compound (SMILES): O=C1CCCC2=C1C1(CCSCC1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: BYBIUNPUXNFLKU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 1058.2 nM (pChEMBL 5.96999979019165)
Descriptors: MW 368.46, ALogP 3.47, HBA 7, HBD 2, PSA 79.52, QED 0.8
Compound (SMILES): CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: HFFVKXOJKBLBDY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.54, ALogP 3.74, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc2ccccn2n1
InChIKey: DVMPXJWQMOWNHW-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 299.76, ALogP 2.96, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccccc4Cl)ccc3n2)cc1
InChIKey: IFABTLGWTBERDX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.9, ALogP 6.2, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): CCOc1ccccc1Nc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1
InChIKey: ZKTWKOAFZWMJHF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.86, ALogP 5.11, HBA 7, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3OC4)CC2)cc1
InChIKey: GHDYPRZBIKWNLG-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 406.51, ALogP 4.28, HBA 5, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCCc1ccc(Cl)cc1
InChIKey: ASOBYKKPUVGNPU-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 542.44, ALogP 5.19, HBA 5, HBD 1, PSA 73.1, QED 0.28
Compound (SMILES): C=CCNc1nc(C(=O)OCC(=O)c2cccc(Br)c2)cs1
InChIKey: KFFJFYHKRRJQCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.25, ALogP 3.54, HBA 6, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): Oc1ccccc1Nc1nc2ccccc2n2nnnc12
InChIKey: CEIJMINSYMMDDU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.28, ALogP 2.12, HBA 7, HBD 2, PSA 88.23, QED 0.55
Compound (SMILES): COc1ccc(OC2C=CC(c3ccccc3)OC2CO)cc1
InChIKey: GPZYPBBMUHHRCA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.37, ALogP 3.13, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): O=C(c1cc2ccccc2o1)N(Cc1ccco1)Cc1cccs1
InChIKey: YLGIARPCMDOBDE-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 337.4, ALogP 4.93, HBA 4, HBD 0, PSA 46.59, QED 0.52
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc2c1=O
InChIKey: FEKFMAJMEKVPQA-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 435.84, ALogP 4.8, HBA 5, HBD 0, PSA 57.53, QED 0.43
Compound (SMILES): Cc1cccc(CN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)c1
InChIKey: UHKNPMZZDUXEIU-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 409.32, ALogP 5.69, HBA 2, HBD 0, PSA 32.67, QED 0.55
Compound (SMILES): COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1
InChIKey: MMIWVCCAMVVYGB-OFAXGOBFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 580.43, ALogP 4.23, HBA 9, HBD 1, PSA 118.62, QED 0.46
Compound (SMILES): CN1CCc2cc3c(cc2[C@@H]1O)OCO3
InChIKey: YOJQZPVUNUQTDF-NSHDSACASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 207.23, ALogP 0.89, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2)c1
InChIKey: UCXCRDPOWBLPHN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2cccnc2O)cc1
InChIKey: YMXPGZWXEOXPLM-PFONDFGASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.29, ALogP 1.85, HBA 6, HBD 2, PSA 118, QED 0.83
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@@H]1C(=O)c2ccccc2C(=O)[C@@H]1C
InChIKey: JKOZDGHYJBZMGU-MVFADMRVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.68, ALogP 8.85, HBA 2, HBD 0, PSA 34.14, QED 0.32
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)c1cccc(Cl)c1)n2C
InChIKey: GEWKJNFUDNICEW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.98, ALogP 3.53, HBA 5, HBD 0, PSA 75.51, QED 0.55
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)C(=O)N4)CC2C)cc1
InChIKey: PYIDKOQMTVHMHX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.54, ALogP 2.42, HBA 5, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): COc1cc(OC)c(NC(c2nnc(-c3ccccc3)o2)c2ccc(F)cc2Cl)cc1Cl
InChIKey: ZJZKTSOSMLYPFA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 474.32, ALogP 6.4, HBA 6, HBD 1, PSA 69.41, QED 0.33
Compound (SMILES): CCOc1ccc(N(C(C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIKey: SMNHDMUMYYOVOG-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 457.02, ALogP 3.8, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccs2)cc(OC)c1
InChIKey: KMDLHGFKDVAPRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.37, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2nnn(Cc3cc(Br)ccc3OC)c2N)c1
InChIKey: RIKCAMUPEYNNGM-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 490.36, ALogP 3.73, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): Cc1c([C@@H](C)[C@H]2NC[C@H](C)C[C@@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIKey: MALFODICFSIXPO-OSCLWYANSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 409.61, ALogP 4.59, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O
InChIKey: XHRGGNHVBWBJKI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.56, ALogP 3.02, HBA 7, HBD 1, PSA 94.47, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIKey: GLGJVXHOJVTVOT-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.46, ALogP 2.61, HBA 8, HBD 1, PSA 90.52, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: AGMAGZYWOVGMOB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.37, ALogP 2.01, HBA 7, HBD 2, PSA 101.41, QED 0.49
Compound (SMILES): CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: IVOGNGTWIAHILF-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.26, ALogP 2.04, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(-c3nc(CSc4ccc(C)cc4)c(C)o3)cc2)cc1
InChIKey: SSOCHXYPYHTGDZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.57, ALogP 6.71, HBA 5, HBD 1, PSA 72.2, QED 0.25
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Br)cc2)o1
InChIKey: DRFGDFGNXLVREU-DHZHZOJOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.17, ALogP 3.9, HBA 3, HBD 1, PSA 66.03, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1.CS(=O)(=O)O
InChIKey: DNTNDFLIKUKKOC-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 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccc(Br)cc1
InChIKey: LNVAYJIPLABUAH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.35, ALogP 2.27, HBA 6, HBD 2, PSA 109.22, QED 0.58
Compound (SMILES): CCC(C(=O)Nc1cc(OC)ccc1OC)n1nc(-c2ccccc2)c2c(c1=O)CCCC2
InChIKey: GPZYEZDJMQMIIG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.54, ALogP 4.4, HBA 6, HBD 1, PSA 82.45, QED 0.58
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: YIJQNOIBCXRURY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.5, ALogP 3.72, HBA 6, HBD 2, PSA 95.42, QED 0.53
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)c2ccccc2S3(=O)=O)cc1OC
InChIKey: XVJFHXYJSYXECB-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 570.67, ALogP 4.98, HBA 6, HBD 1, PSA 102.01, QED 0.32
Compound (SMILES): CCCn1c(C(CO)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21
InChIKey: OPLHGVIROYJWBI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 457.4, ALogP 5.48, HBA 6, HBD 2, PSA 62.97, QED 0.39
Compound (SMILES): COc1ccc(C2=C(N3CCN(c4cccc(C)c4C)CC3)c3ccccc3C2=O)cc1
InChIKey: CWDOSSXWTYUPAV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.54, ALogP 5.2, HBA 4, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): COc1ccc(-c2oc3cccnc3c2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: NPFMRAZWPBMKGL-WUXMJOGZSA-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 387.44, ALogP 5.69, HBA 5, HBD 0, PSA 53.72, QED 0.43
Compound (SMILES): O=C(Cn1cc(SCc2ccccc2F)c2ccccc21)N1CCCCCC1
InChIKey: HGSTWKIYWXSIID-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.53, ALogP 5.48, HBA 3, HBD 0, PSA 25.24, QED 0.53
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCCC1)c1ccc(N(C)C)cc1
InChIKey: PZNDZUJPIAQEEO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.58, ALogP 4.88, HBA 6, HBD 0, PSA 55.15, QED 0.46
Compound (SMILES): O=S(=O)(NCc1cccc(Br)c1)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIKey: HKRRCFCIXWQFFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.29, ALogP 4.66, HBA 5, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1OC
InChIKey: JYUZMLYVLMBHFA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.45, ALogP 2.63, HBA 6, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)n2ncc(-c3ccccc3)c2n1
InChIKey: CXYQLDKRLAPLDZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT1 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3c(c4c2C[C@H](c2ccccc2)OC4)CN(C(=O)Nc2cccc(C#N)c2)CC3)c(C)c1
InChIKey: AFBQMEUQUILVHJ-WJOKGBTCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 530.63, ALogP 6.34, HBA 5, HBD 1, PSA 87.48, QED 0.33
Compound (SMILES): COCCCNC(=O)c1[nH]c2cc(OC)ccc2c1Sc1ccc(C)cc1
InChIKey: BGXSDCWUUORRIG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.5, ALogP 4.4, HBA 4, HBD 2, PSA 63.35, QED 0.57
Compound (SMILES): Cc1ccccc1C1CC(=O)Oc2cc(O)ccc21
InChIKey: KAPPFARZZPGYPE-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 254.29, ALogP 3.14, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1
InChIKey: NQPSMRQDKUIREW-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 480.57, ALogP 4.91, HBA 7, HBD 1, PSA 98.5, QED 0.36
Compound (SMILES): COCCNC(=O)[C@H](C)/C=C(\c1cccnc1)C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: XAXMWFDPUBVSGU-XWBIEXCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 531.61, ALogP 4.32, HBA 7, HBD 2, PSA 115.85, QED 0.26
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)cc1OCC
InChIKey: OQZOUGZZDKBWIH-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 467.57, ALogP 5.21, HBA 6, HBD 1, PSA 65.38, QED 0.37
Compound (SMILES): C/C=C/C1Oc2ccc(OC)cc2N2C(=O)C(C)C(OCOC)C12
InChIKey: BSKPAPARTCMSGM-AATRIKPKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.38, ALogP 2.37, HBA 5, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): CCN1CCN(C(c2ccc(F)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: HOCWLVGZCSNMDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.5, ALogP 2.37, HBA 6, HBD 1, PSA 57.94, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1
InChIKey: ZIHVRFNJOYPVRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.39, ALogP 2.93, HBA 4, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1Cl
InChIKey: WIHDPILLMGDBCF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.97, ALogP 6.04, HBA 4, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(F)cc1)N2
InChIKey: NADZRMYFLKSKGT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.53, ALogP 2.95, HBA 5, HBD 3, PSA 104.37, QED 0.58
Compound (SMILES): CN1c2cc(Cl)ccc2-c2nc(SCC(=O)Nc3ccc(F)cc3F)ncc2S1(=O)=O
InChIKey: FOWODNAYQPRDIB-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 482.92, ALogP 3.94, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: GBNXGPFHPOPBHU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.87, ALogP 5.04, HBA 5, HBD 1, PSA 76.88, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)CSc2nnc(C)c3c(C)n(-c4ccccc4)nc23)c1OC
InChIKey: OBHVEXZOFMCLBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 463.56, ALogP 3.86, HBA 8, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCc3ccccc3OC)cs2)c1
InChIKey: WXKSAUAYUPJPQF-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 = 12424 nM (pChEMBL 4.909999847412109)
Descriptors: MW 441.51, ALogP 3.28, HBA 7, HBD 2, PSA 98.78, QED 0.53
Compound (SMILES): COc1cc(CN(CC2CCCO2)C(=O)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: UHXRZHRREZIDMR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.45, ALogP 3.67, HBA 5, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: BMMHBSOMJGUCFZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 420.44, ALogP 1.7, HBA 7, HBD 1, PSA 103.4, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)COc2ccc(C(C)C)cc2)CC1
InChIKey: HZDWDZNPAXHUDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.61, ALogP 2.47, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3nc(-c4ccccc4)ns3)c(C)c2c1
InChIKey: YYMNHJSHVSCHKO-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 363.44, ALogP 5.07, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccc(C)cc2C)c1C
InChIKey: PLSFHKFXCGXTSH-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 374.48, ALogP 5.31, HBA 3, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): O=C(CSc1ncc2c(n1)-c1cc(Cl)ccc1N(Cc1ccccc1)S2(=O)=O)NCCc1ccccc1
InChIKey: JWAVHRWKZRUFLU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 551.09, ALogP 4.96, HBA 6, HBD 1, PSA 92.26, QED 0.25
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C)c3n2)cc1
InChIKey: RFXFJKKRUYLVJM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.44, ALogP 3.68, HBA 8, HBD 0, PSA 84.06, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1Cl
InChIKey: YNMKSINSZKOYGC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.95, ALogP 5.45, HBA 5, HBD 2, PSA 77.24, QED 0.6
Compound (SMILES): CCc1ccc(CNC(=O)c2cnc(N3CCCCC3)c3ccccc23)cc1
InChIKey: BYOXHFVIMGAXDD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.5, ALogP 4.72, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N(C)c2ccc(OC)cc2)c1C
InChIKey: KLMPNZXPVHCDPM-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 406.48, ALogP 4.31, HBA 5, HBD 0, PSA 60.77, QED 0.55
Compound (SMILES): O=C(CCn1c(=O)c2sccc2n(Cc2cccc(F)c2)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: MKKGJXDVDVOKIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.51, ALogP 2.85, HBA 8, HBD 1, PSA 91.56, QED 0.44
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCc1csc(-c2ccc(F)cc2)n1
InChIKey: HVDBSYKCCLKGSO-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 390.87, ALogP 4.34, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C
InChIKey: KZJWDPNRJALLNS-OSMDDANVSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.44