lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)Nc1ccc2nccnc2c1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: AOORIGXHMLHSSI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.39, ALogP 1.76, HBA 5, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c(OC)c1
InChIKey: ZXWJMCLPUAIGTC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.39, ALogP 3.5, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cncnc32)c1
InChIKey: XUVPUZLDMHOJHP-UHFFFAOYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.4, ALogP 2.97, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1
InChIKey: CVZFFZHFVQCDHQ-UHFFFAOYSA-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 316.38, ALogP 2.71, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CSc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2cccnc2)c1
InChIKey: AUJHEQBNKAPLBK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.58, ALogP 5.51, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): COc1ccc2oc(C(=O)Nc3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: SGWUFYKTXJKGDW-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 = 5624 nM (pChEMBL 5.25)
Descriptors: MW 321.34, ALogP 3.88, HBA 4, HBD 2, PSA 80.15, QED 0.6
Compound (SMILES): O=C(O)CC(Sc1nnc(S)s1)C(=O)O
InChIKey: YUMSRJNRCPVTBZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.32, ALogP 0.85, HBA 7, HBD 3, PSA 100.38, QED 0.54
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIKey: VAMMCJXAOIUTKH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.51, ALogP 4.7, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Fc1ccc(SCCc2ccccn2)cc1.O=P(O)(O)O
InChIKey: AVMLTUPLMJTDPD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 233.31, ALogP 3.56, HBA 2, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
InChIKey: APOMKGGHRZWUJF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 27820 nM (pChEMBL 4.559999942779541)
Descriptors: MW 347.42, ALogP 0.94, HBA 5, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1C
InChIKey: NJJNWOJGCQOMSQ-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 421.54, ALogP 5.48, HBA 3, HBD 0, PSA 36.44, QED 0.44
Compound (SMILES): COCCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIKey: ZOJPIICMQQPHGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 2.82, HBA 5, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)Nc2ccccc2F)cc1
InChIKey: IAZAQUKGVSFWPC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.38, ALogP 4.67, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Br
InChIKey: JRVCVQJAFKBAPN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3517 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.27, ALogP 2.92, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1C
InChIKey: VSYJCUXGMJTFQR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.53, ALogP 2.15, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5CN(C)C)cc34)c2c1
InChIKey: RODBGTZRWMTJTD-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 451.57, ALogP 5.5, HBA 5, HBD 2, PSA 66.07, QED 0.33
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c1
InChIKey: FECDVRABVBIPFJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.43, ALogP 3.84, HBA 4, HBD 2, PSA 80.57, QED 0.65
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: AJGYXMZHCDLQBQ-MRXNPFEDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 2.58, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): CC1CC(C)(C)N2C(=O)/C(=C3\SC(=O)NC3=O)c3cccc1c32
InChIKey: FMYGVUPLTUXIEH-QBFSEMIESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.39, ALogP 3.01, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): CCc1ccc(NC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1
InChIKey: KMOYDBZAUGGJNC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1nc(NC(C)=O)n[nH]1
InChIKey: ZAYCRFWTIAJLIF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 94800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 218.24, ALogP -0.44, HBA 5, HBD 2, PSA 104.81, QED 0.71
Compound (SMILES): Brc1ccc(CNc2ccc3ncccc3c2)cc1
InChIKey: MHMBJFQCQBKZPD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 96820 nM (pChEMBL 4.010000228881836)
Descriptors: MW 313.2, ALogP 4.61, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CCCn1cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: SJPFTTCJWPDAIF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.46, ALogP 4.51, HBA 5, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): N#CN(CC(N)=O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: YJJNVVUXZPCTEK-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 0.62, HBA 8, HBD 1, PSA 115.27, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)CC1
InChIKey: WALXGHRVOIQSGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.58, ALogP 4.07, HBA 6, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): O=C(NCc1ccco1)Nc1ccccc1Cl
InChIKey: UFCDNJNUFSDLNA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.69, ALogP 3.25, HBA 2, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): Cc1cc(C)n2nc(SCN3C(=O)c4ccccc4C3=O)nc2n1
InChIKey: PZTJXZRLZPUTPC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.38, ALogP 2.09, HBA 7, HBD 0, PSA 80.46, QED 0.54
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(Cl)cc3)nc3sccn23)c(C)c1
InChIKey: HVFHEYFVHZIIQM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.88, ALogP 6.08, HBA 4, HBD 1, PSA 29.33, QED 0.48
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1cccc(C#N)c1
InChIKey: IRIYUCDIVBSBRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.55, ALogP 4.24, HBA 9, HBD 0, PSA 113.77, QED 0.41
Compound (SMILES): Oc1ccccc1-c1nnc(COc2ccccc2)o1
InChIKey: AJEJJQMLMWCPDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.02, HBA 5, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): Sc1nnc(COc2ccc3c(c2)OCO3)n1-c1ccccc1
InChIKey: YQASEHAOCMNAIP-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 327.37, ALogP 2.86, HBA 7, HBD 1, PSA 58.4, QED 0.75
Compound (SMILES): CSc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)c1
InChIKey: GGCRLIFVACLEJF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.43, ALogP 4.02, HBA 5, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: CTKLTOVLSYUJNJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.31, ALogP 4.51, HBA 5, HBD 1, PSA 72.17, QED 0.64
Compound (SMILES): COc1ccc(C(NC(=O)C(C)C)c2c(O)ccc3ccccc23)cc1OC
InChIKey: JWVIJOBQVJZQBC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.46, ALogP 4.42, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): COc1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIKey: UAJVDUQLRAXNFT-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 292.36, ALogP 1.82, HBA 7, HBD 2, PSA 96.28, QED 0.48
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)o1
InChIKey: RUGITWNGTOERMG-NSCUHMNNSA-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 410.74, ALogP 4.98, HBA 5, HBD 2, PSA 96.45, QED 0.63
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCCN1CCOCC1
InChIKey: XLXZOBOMQANMBA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.36, ALogP 2.91, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)cc1
InChIKey: NHNICHVWJJKCEG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.33, ALogP 4.38, HBA 3, HBD 1, PSA 66.03, QED 0.78
Compound (SMILES): COc1cccc(/C=C2\SC(=O)N(CCC(=O)NNC(=O)c3ccccc3Cl)C2=O)c1
InChIKey: JRUVTSXQNUKJET-ATVHPVEESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.91, ALogP 3.24, HBA 6, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): O=C(COc1ncnc2sccc12)N1CCN(C(=O)c2ccco2)CC1
InChIKey: KPIKBFBKETUIGC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.41, ALogP 1.65, HBA 7, HBD 0, PSA 88.77, QED 0.69
Compound (SMILES): Cc1ccc(C2Nc3cccc4cccc(c34)N2)s1
InChIKey: TWLCHPQEGKAWQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.37, ALogP 4.75, HBA 3, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): O=C(CCc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: KIIHMNKVDGLRQO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11300 nM (pChEMBL 4.947000026702881)
Descriptors: MW 313.31, ALogP 2.95, HBA 5, HBD 0, PSA 86.51, QED 0.34
Compound (SMILES): CC(C)CN1C(=S)SC(C)(C)C1n1oc(=O)n(-c2ccc(Cl)cc2)c1=O
InChIKey: OCODRXJVDLELGB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5593 nM (pChEMBL 5.25)
Descriptors: MW 413.95, ALogP 3.51, HBA 7, HBD 0, PSA 60.38, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: OLJRHPJSGQORON-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.9, ALogP 2.92, HBA 5, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1
InChIKey: VCGOQTRDKALRGU-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 359.4, ALogP 3.04, HBA 3, HBD 1, PSA 65.64, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1
InChIKey: BFDCHLIRJPKNAU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.52, ALogP 3.13, HBA 7, HBD 0, PSA 89.71, QED 0.44
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1ccc(Br)cc1Cl
InChIKey: ISVBGRIGVPAJCI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.64, ALogP 2.36, HBA 6, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: KPYGWNZHKBWIBY-LZYBPNLTSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 509.36, ALogP 4.22, HBA 7, HBD 1, PSA 109.98, QED 0.26
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: XHFWWPFWSUJCDP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 355.31, ALogP 2.35, HBA 6, HBD 2, PSA 144.06, QED 0.51
Compound (SMILES): CCCCn1nc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2c1=O
InChIKey: RTXYWKWMHSBEIU-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 404.42, ALogP 3.83, HBA 7, HBD 0, PSA 91.4, QED 0.29
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)NCc1cccs1
InChIKey: RPQGXJXGFWNFLU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.82, ALogP 2.89, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1
InChIKey: LDWVGHYQSZNMOZ-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 424.95, ALogP 5.94, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1
InChIKey: IUGOWPGIFJJGOT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 496.97, ALogP 2.89, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(Cn4cc(Cl)cn4)c3)CC2)cc1
InChIKey: SJTATABLRGYRKY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.91, ALogP 3.56, HBA 5, HBD 0, PSA 50.6, QED 0.65
Compound (SMILES): c1ccc(CN2CCC(Nc3nc(-c4cccnc4)nc4ccccc34)CC2)cc1
InChIKey: FPSNRFFFQDOELT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 5.9 preincubated for 5 mins followed by addition of 4-Methylumbelliferyl beta-D-glucopyranoside as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 36070 nM (pChEMBL 4.440000057220459)
Descriptors: MW 395.51, ALogP 4.77, HBA 5, HBD 1, PSA 53.94, QED 0.53
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(=O)c3cccc(F)c3)cc2)CC1
InChIKey: GDXRSRAOMKVRRT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.4, ALogP 3.34, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): c1ccc(-c2cc3c(N4CCN(c5ncccn5)CC4)ncnc3s2)cc1
InChIKey: DYWFVKANVNPKJG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.47, ALogP 3.47, HBA 7, HBD 0, PSA 58.04, QED 0.55
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/S)Nc1ccccc1
InChIKey: JPUUTYUDSJWQEF-PEZBUJJGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 329.81, ALogP 4.06, HBA 4, HBD 3, PSA 64.92, QED 0.45
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: OQWCOYHMVIBAHP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 414.51, ALogP 2.99, HBA 5, HBD 0, PSA 50.48, QED 0.52
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1
InChIKey: CHLPYSBWQNRNQT-FMIVXFBMSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 14180 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.35, ALogP 3.91, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cn1)c1cccs1
InChIKey: UTQNZQXREZQZIG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.79, ALogP 2.92, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1cnc(C(=O)Nc2ccccc2-n2cccc2)cn1
InChIKey: KFBKOQFFHQUKOU-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 278.32, ALogP 2.83, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccc(Cl)s1
InChIKey: ZXDCFIWUQNUTJE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.83, ALogP 3.26, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HYNMRFXOJZHIEG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.97, ALogP 4.39, HBA 4, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
InChIKey: KMPOAXYUGWTIIV-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.56, ALogP 5.64, HBA 4, HBD 1, PSA 75.44, QED 0.49
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nnc(S)nc21
InChIKey: LCMDWJXBUZDEKA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 40550 nM (pChEMBL 4.389999866485596)
Descriptors: MW 260.28, ALogP 1.35, HBA 6, HBD 2, PSA 80.9, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)c(N=O)c(O)n2Cc1ccc(Cl)cc1
InChIKey: OLYHZNMKPVOLAL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.59, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2
InChIKey: CHRBPKVRVHTJJT-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 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 363.42, ALogP 2.95, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: OTHXQFDUWAFSHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.35, ALogP 3.12, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CCc1ccccc1OCCCOc1ccc(OC)cc1
InChIKey: UDSJRSUGONASTC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.37, ALogP 4.11, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: BNTDGTHOLYYLEQ-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 389.48, ALogP 5.1, HBA 6, HBD 0, PSA 60.92, QED 0.41
Compound (SMILES): COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: JPUBULYKYBDHCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.33, ALogP 1.79, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): Fc1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIKey: UCWSLEBEPZWUMD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.35, ALogP 4.81, HBA 4, HBD 0, PSA 38.92, QED 0.4
Compound (SMILES): CSC1=NC(NCCCO)c2c(sc3c2CC(C)(C)OC3)N1
InChIKey: PEOVEFUTTKNYHF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.5, ALogP 2.71, HBA 7, HBD 3, PSA 65.88, QED 0.74
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)sc(C)c1C
InChIKey: BIPHJXSAXZFIBW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.97, ALogP 4.53, HBA 9, HBD 2, PSA 106.35, QED 0.37
Compound (SMILES): CCC(C)N1C(=O)/C(=C/NNc2ccccc2)C(=O)NC1=S
InChIKey: QPQYPPBJTAAHTE-FMIVXFBMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.4, ALogP 1.53, HBA 5, HBD 3, PSA 73.47, QED 0.33
Compound (SMILES): CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21
InChIKey: VKTXJWZOKWXDQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.64, ALogP 3.32, HBA 6, HBD 0, PSA 75.51, QED 0.49
Compound (SMILES): O=C(O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: AADVZSXPNRLYLV-JJONHVJLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): Cl.c1coc(CNc2ncnc3ccccc23)c1
InChIKey: GZHXEOGSBOAFGK-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 225.25, ALogP 2.83, HBA 4, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)C4CCCC4)C(=O)C3=CO2)cc1
InChIKey: SPYGRJIFCJNUIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.32, ALogP 4.24, HBA 6, HBD 0, PSA 78.9, QED 0.48
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CC(C)C)n2)cc1
InChIKey: YKKLGIOJPIFCCH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.39, ALogP 3.8, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1ccc(-n2c([O-])nc(-[n+]3ccccc3)c2C=O)cc1
InChIKey: YJQTZMCQCQZVAR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 279.3, ALogP 1.34, HBA 4, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)C1CC(=O)Nc1ccccc1
InChIKey: AFWMXBISGGOHMG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 302.33, ALogP 1.6, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CCn1nc(C)c(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIKey: AASTWJDSVIWDFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.49, ALogP 5.1, HBA 7, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccs1)c1ccccc1C(F)(F)F
InChIKey: JXSYUXHRBCHJFM-BUEHYOHHSA-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 381.46, ALogP 6.06, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1OC
InChIKey: JNSMHVKGXNYEHF-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 451.47, ALogP 4.33, HBA 6, HBD 2, PSA 86.47, QED 0.6
Compound (SMILES): O=C(NC1=NCCS1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: PSAHNMPLXGWEFE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.31, ALogP 4.5, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)C1=O
InChIKey: REWMSZNKXQXWJY-NTEUORMPSA-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 333.41, ALogP 2.33, HBA 5, HBD 1, PSA 72.47, QED 0.49