lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NN=C(S)NC1CC2CC1C1C=CCC21
InChIKey: HUHDKKPZGINFRA-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 223.34, ALogP 1.34, HBA 2, HBD 3, PSA 50.41, QED 0.16
Compound (SMILES): CCOc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O
InChIKey: AKGUENMWHJKLQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.46, ALogP 2.67, HBA 6, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)cc1
InChIKey: WGRQKYXOYJMLBW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.57, ALogP 4.51, HBA 8, HBD 2, PSA 112.76, QED 0.37
Compound (SMILES): O=C(c1cc(O)nc2ccc(Br)cc12)N1CCC2(CC1)OCCO2
InChIKey: RMYWIFBVKKWIIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.24, ALogP 2.68, HBA 5, HBD 1, PSA 71.89, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)N(C2CCCC2)C(C)C(=O)NC2CCCCC2)cc1
InChIKey: HOOKKBKJFAPFCK-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 475.66, ALogP 3.29, HBA 4, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): c1nc(NC2CCNCC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: ZYOSIJYJVOECMP-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.36, ALogP 3.05, HBA 5, HBD 2, PSA 62.98, QED 0.78
Compound (SMILES): O=C(OC1CCOC1=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: PDOHGSITFBKCRS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.24, ALogP 4.14, HBA 5, HBD 0, PSA 65.49, QED 0.61
Compound (SMILES): Cc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: JOZZIKKZNPBDGF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 312.35, ALogP 3.33, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1.Cl
InChIKey: XEQSKNBZDZREHX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.38, ALogP 3.64, HBA 7, HBD 2, PSA 114.82, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(OC)cc2OC)cc1
InChIKey: JGPZTZQLLCHNPC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.55, ALogP 5.08, HBA 7, HBD 1, PSA 93.75, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCCN(Cc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: VMLDATMPUYJGMA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.9, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1
InChIKey: QQVGYWIEVRESSY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.46, ALogP 2.77, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2)cc1
InChIKey: JKWXBNKJHJXCMX-QHCPKHFHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 500.48, ALogP 5.86, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): C#CCOc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OCC#C)n1
InChIKey: ORRBRQWJGYYRRF-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 325.28, ALogP 1.55, HBA 8, HBD 1, PSA 112.3, QED 0.46
Compound (SMILES): COC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: FWXGCAPUMGLGOF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.74, ALogP 4.41, HBA 4, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)Cc1ccc(F)cc1
InChIKey: PCHGVMDWEVCPJS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.47, ALogP 3, HBA 6, HBD 0, PSA 57.23, QED 0.41
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(=O)n1Cc1ccco1
InChIKey: TWTLTMHTZUCDLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.68, ALogP 1.98, HBA 4, HBD 1, PSA 68, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCC(=O)OC)nc1O
InChIKey: LEDHHQMMRSDBEH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.3, ALogP 1.1, HBA 8, HBD 1, PSA 109.51, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(Cc2ccccc2)oc1N1CCOCC1
InChIKey: VGZZJAYQRGPIME-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 384.46, ALogP 2.93, HBA 6, HBD 0, PSA 72.64, QED 0.67
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C3CCCC3)N3CCCc4ccccc43)cc2c1
InChIKey: OVYJHZINMSGNQR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.55, ALogP 4.89, HBA 7, HBD 1, PSA 79.96, QED 0.49
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1
InChIKey: GMNZZFOHRVUORQ-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 311.34, ALogP 3.51, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCCC1
InChIKey: KTXGCPLYSXQQGT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.52, ALogP 4.11, HBA 6, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4ccc(OC)cc4OC)CC(=O)N3C2)cc1
InChIKey: MYGYXIPRVVFNRR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.56, ALogP 4.1, HBA 8, HBD 0, PSA 92.1, QED 0.57
Compound (SMILES): C[C@@H]1CC2(OC3C[C@@]4(C)C5=CC[C@H]6C(C)(C)C(O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)C31)OC(O)C1(C)OC21
InChIKey: GQLUAQZLAZUHEL-NKMZKCBCSA-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 616.79, ALogP 3.41, HBA 9, HBD 4, PSA 130.37, QED 0.27
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)cc1
InChIKey: LECNAJNIZJTMOA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 489.58, ALogP 3.14, HBA 6, HBD 2, PSA 121.88, QED 0.5
Compound (SMILES): Cn1nc(C(=O)N2CCOCC2)c2ccccc2c1=O
InChIKey: MKKCHGNZQWUQFK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.29, ALogP 0.41, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)n(S(=O)(=O)c1cccs1)c(=O)n2S(=O)(=O)c1cccs1
InChIKey: NYENHHDIHNVKEQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.55, ALogP 2.71, HBA 9, HBD 0, PSA 95.21, QED 0.49
Compound (SMILES): CCc1ccc(NC(=S)N2CCCCCCC2)cc1
InChIKey: VWJIJAVLOJIANJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.45, ALogP 4.21, HBA 1, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): O=c1c2ccccc2n2c(S)nnc2n1-c1ccccc1
InChIKey: BBOIHUVLVRRIDB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.34, ALogP 2.32, HBA 6, HBD 1, PSA 52.19, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(C)ccc3[nH]2)cc1
InChIKey: WRDZZSZWVPULSZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.31, ALogP 3.51, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Total Fluorescence Counterscreen for Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1463 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1
InChIKey: YGYGABURYIIVKE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 273.29, ALogP 2.26, HBA 5, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): c1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccco2)cc1
InChIKey: KDUHHQGZEGDRCB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.48, ALogP 4.93, HBA 9, HBD 0, PSA 82.77, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: KOWLVKPXBGSMLF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.52, ALogP 3.78, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1F
InChIKey: BMZNHLXBTNBSCH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.23, ALogP 3.53, HBA 3, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NC1CCCC1
InChIKey: WLQXBQXSHZNUDO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.9, ALogP 2.56, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: PWPMLQWFBFZGNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COCCn1nnnc1C(c1ccc(OC)cc1OC)N1CCN(c2ccccc2F)CC1.Cl
InChIKey: FPRDBSNNWHXIIP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.52, ALogP 2.39, HBA 9, HBD 0, PSA 77.77, QED 0.49
Compound (SMILES): Cc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: HOKCGORGAHWULJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.97, ALogP 3.81, HBA 5, HBD 1, PSA 92.51, QED 0.55
Compound (SMILES): O=C(NC(=S)NCCc1ccccc1)c1ccccc1F
InChIKey: CSSQWDRMQXHMMY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.37, ALogP 2.67, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1
InChIKey: VBDDXCZQKYSHHW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.29, ALogP 4.54, HBA 5, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nnns2)cc1
InChIKey: DRCBZLVTEZFGJZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 192.25, ALogP 1.99, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(O)C1Nc2c(Cl)cc(Cl)c(Cl)c2C2C=CCC12
InChIKey: QPPYVZSFUYPJIJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  45924 nM (pChEMBL 4.3379998207092285)
Descriptors: MW 318.59, ALogP 4.19, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2
InChIKey: PYYUTPNVRJKPSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 430.53, ALogP 3.17, HBA 6, HBD 2, PSA 85.89, QED 0.67
Compound (SMILES): CCC(O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2
InChIKey: XFJLJBHGZSILGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 3.46, HBA 4, HBD 2, PSA 67.79, QED 0.9
Compound (SMILES): Cc1ccc2cc(C=O)c(N(C)C)nc2c1
InChIKey: QNSLAQISKFRUTN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 214.27, ALogP 2.42, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CCCn1nnc2sc3c(c2c1=O)CCC(C)C3
InChIKey: VFQDYQXXGDFZMV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.37, ALogP 2.39, HBA 5, HBD 0, PSA 47.78, QED 0.84
Compound (SMILES): Cc1nnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1
InChIKey: PASSSGCRHWJADT-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 498.64, ALogP 2.09, HBA 11, HBD 1, PSA 104.94, QED 0.31
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1
InChIKey: OVILYQPCZJVOLJ-FYYLOGMGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.25, ALogP 6.11, HBA 5, HBD 0, PSA 62.21, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: UYKUQPQBGBIASR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.51, ALogP 3.56, HBA 7, HBD 2, PSA 96.39, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cccs1
InChIKey: FDCDWACGYOKYQP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.18, ALogP 3.13, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccn1
InChIKey: IJXNAKPSZKRICO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.42, ALogP 2.59, HBA 6, HBD 1, PSA 86.88, QED 0.72
Compound (SMILES): CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccco2)c2ccccc21
InChIKey: HYCKWSNTBNESQG-SJLIVGHTSA-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 366.38, ALogP 3.4, HBA 6, HBD 2, PSA 109.19, QED 0.51
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1
InChIKey: UNBVRMVTBPLRDD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.43, ALogP 3.49, HBA 6, HBD 1, PSA 93.94, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc(C2=NC(c3ccccc3)CO2)c1
InChIKey: CWEUOFZYWXGAGU-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 268.27, ALogP 3.11, HBA 4, HBD 0, PSA 64.73, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XPCCJJYMFOIYAW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.38, ALogP 1.85, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc(OC)c1OC
InChIKey: ZBUUVLJZBJLQAR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.41, ALogP 4.57, HBA 6, HBD 1, PSA 82.82, QED 0.54
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: CWGRVBUIUPDCTE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.5, ALogP 3.28, HBA 6, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1
InChIKey: KXIPIDDKHRDHNS-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 18539 nM (pChEMBL 4.730000019073486)
Descriptors: MW 482.61, ALogP 1.6, HBA 7, HBD 2, PSA 129.88, QED 0.67
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1
InChIKey: KXIPIDDKHRDHNS-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 18539 nM (pChEMBL 4.730000019073486)
Descriptors: MW 482.61, ALogP 1.6, HBA 7, HBD 2, PSA 129.88, QED 0.67
Compound (SMILES): CNc1ccc2oc(C[C@H]3O[C@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
InChIKey: HIYAVKIYRIFSCZ-SYDJOXEGSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 523.63, ALogP 5.53, HBA 7, HBD 3, PSA 126.68, QED 0.35
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: OJMOJLURMSOBLM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.9, ALogP 3.36, HBA 4, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): COc1cccc(CCNC(=O)c2ccc(Cn3c(SCc4ccccc4)nc4cccnc43)cc2)c1
InChIKey: XOGHGDRJOWBDAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.65, ALogP 5.75, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): COCCn1c(=O)cnc2cnc(N3CCN(C)CC3)nc21
InChIKey: HKAAPKPADYSGNF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.35, ALogP -0.42, HBA 8, HBD 0, PSA 76.38, QED 0.76
Compound (SMILES): N=C(N)S[C@H]1c2ccccc2-c2cc([N+](=O)[O-])ccc21
InChIKey: FRPGRRFCZNFUPG-ZDUSSCGKSA-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 285.33, ALogP 3.29, HBA 4, HBD 2, PSA 93.01, QED 0.38
Compound (SMILES): Cc1ccn2c(Nc3ccccc3C)c(-c3ccc(N4CCOCC4)cc3)nc2c1
InChIKey: JANJYEHFYFKWSO-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 398.51, ALogP 5.2, HBA 5, HBD 1, PSA 41.8, QED 0.51
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2onc3c2CCCC3)cc1
InChIKey: GXESBRNWHLSQJS-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 314.39, ALogP 3.84, HBA 4, HBD 1, PSA 64.36, QED 0.91
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc(Cl)cc2)ccc1O
InChIKey: HSYIAUSQEMANIJ-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 379.85, ALogP 5.42, HBA 5, HBD 2, PSA 58.79, QED 0.5
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
InChIKey: NLKAJMALFBBQPI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.38, ALogP 2.91, HBA 7, HBD 0, PSA 69.9, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIKey: YRFRWUQDXZISJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.54, ALogP 3.79, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): COC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: QHRBOHXQBAIHKX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.4, ALogP 3.33, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIKey: FHKNLUUZAQJIGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.52, ALogP 3.38, HBA 7, HBD 2, PSA 101.15, QED 0.37
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: YNBSOKMIPWYFOA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.45, ALogP 3.31, HBA 9, HBD 0, PSA 97.59, QED 0.42
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Oc4cccc(Cl)c4)nc32)cc1
InChIKey: SWRALFIDWFKSFA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.79, ALogP 3.63, HBA 7, HBD 0, PSA 79.13, QED 0.54
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC
InChIKey: FCVJYKICQNLXAX-XPTLAUCJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.62, ALogP 5.81, HBA 5, HBD 2, PSA 85.22, QED 0.1
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)CCC(=O)N1CCC(C)CC1)OCC(=O)N2
InChIKey: INASXIKYFIWNDJ-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 380.47, ALogP 1.75, HBA 5, HBD 1, PSA 92.78, QED 0.86
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC
InChIKey: ZYPQSQONEYKDDM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.37, ALogP 4.99, HBA 6, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(-c2nc3cccnc3s2)ccc1C
InChIKey: KZSAMMROVMNBCM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 5.32, HBA 5, HBD 1, PSA 64.11, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: SOVDEBPQOUCPEZ-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.48, ALogP 2.76, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc(C(=O)N(C)C)cc3)c2c1
InChIKey: JIHMYQMFWAOMSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.5, ALogP 3.99, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: JSYSWFKXVQLRJR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.82, ALogP 5.18, HBA 4, HBD 0, PSA 42.16, QED 0.51
Compound (SMILES): Oc1ccccc1-c1nc(-c2cccs2)c(-c2cccs2)[nH]1
InChIKey: LTPBGMBMUVXQAL-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 324.43, ALogP 5.24, HBA 4, HBD 2, PSA 48.91, QED 0.54
Compound (SMILES): CNc1ccnc(-c2c(C)noc2C)n1
InChIKey: LZPIKGXGBFDXOW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 204.23, ALogP 1.79, HBA 5, HBD 1, PSA 63.84, QED 0.81
Compound (SMILES): Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(Br)cc3)nn2)s1
InChIKey: RQROEXNZHCGOKL-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 435.37, ALogP 4.71, HBA 6, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): CC1CC[C@]2(NC1)OC1C3CCC4CC(O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@@H](OC7OCC(O)[C@@H](O)[C@@H]7O[C@H]7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)CC[C@@]4(C)C3CC[C@]1(C)C2C
InChIKey: FSQXVCNWJMITHZ-RVEONLAOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 994.13, ALogP -3.33, HBA 22, HBD 13, PSA 337.86, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(Nc3cccc(Cl)c3)sc(C(=O)c3ccc4c(c3)OCO4)c2N)cc1
InChIKey: FVOCEDRBWKUYOW-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 527.02, ALogP 5.83, HBA 8, HBD 2, PSA 107.72, QED 0.3
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(CCc3ccccc3)c2=O)c2ccccc21
InChIKey: SWQPPSIXYUDEOI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.56, ALogP 3, HBA 8, HBD 1, PSA 80.87, QED 0.43
Compound (SMILES): C=COCC1CN2C(CCC(C)C2c2ccc(Br)cc2)C(=O)O1
InChIKey: SPKPHTNWIHVLNS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.28, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)cc(OCC)c1OCC
InChIKey: MHGXSLOVBVTSLX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.98, QED 0.4