lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccn1
InChIKey: DCFJNYDTJPKYMC-GQCTYLIASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1cccs1
InChIKey: GGUYFOYPKJFLOG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.3, ALogP 3.86, HBA 4, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): COC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12
InChIKey: TZVSNBUGRJWZJS-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 281.31, ALogP 3.43, HBA 4, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1.Cl
InChIKey: XNBCSVUOAUWNAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.72, HBA 4, HBD 2, PSA 57.76, QED 0.64
Compound (SMILES): c1ccc(CNc2ccc3ccccc3n2)nc1
InChIKey: VFUXRFAJURRKPW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Br)c3)o2)c1)c1ccco1
InChIKey: GWQHZKXQGNKXCL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.28, ALogP 5.81, HBA 4, HBD 2, PSA 84.48, QED 0.4
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1
InChIKey: MQGYUTDJBDWVRT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.48, ALogP 3.17, HBA 7, HBD 2, PSA 75.86, QED 0.75
Compound (SMILES): CN1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)cc2C1
InChIKey: KGAPOBLIDURTOR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 356.43, ALogP 2.81, HBA 5, HBD 1, PSA 69.02, QED 0.85
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCC2(CC1)OCCO2
InChIKey: NZEOPECXSOYROA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.43, ALogP 3.29, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: FAEIIJMDTCSXCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.45, ALogP 3.41, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): N=C1C=CC(=C(c2cccc(N)c2)c2cccc(N)c2)C=C1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: OILMTGAXBCPFHL-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 287.37, ALogP 3.8, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)O)o3)cs2)cc1
InChIKey: KOWXEDFUSOSNGO-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 392.46, ALogP 3.44, HBA 9, HBD 2, PSA 110.37, QED 0.53
Compound (SMILES): Clc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: PFGNAHWXWSMBLS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-DHZHZOJOSA-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 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21
InChIKey: ZNQPBWPWNXLKKI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 3.72, HBA 5, HBD 2, PSA 61.28, QED 0.77
Compound (SMILES): c1ccc(CCNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: FIBATSPGNRZQTN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 4.35, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): COc1cccc(O)c1O
InChIKey: LPYUENQFPVNPHY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 140.14, ALogP 1.11, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): Cl.Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: AIJQZOIKFHECIG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1
InChIKey: NREFQBVXBYJUDS-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 428.56, ALogP 4.59, HBA 5, HBD 2, PSA 49.3, QED 0.5
Compound (SMILES): N=C1/C(=C/c2cccs2)C(=O)N=C2SN=C(SCc3ccccc3)N12
InChIKey: CJXXFYAGYYIVCZ-KXXGJRMMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.51, ALogP 4.26, HBA 6, HBD 1, PSA 68.88, QED 0.63
Compound (SMILES): CC(C)=NOc1cc(NC(=O)CCl)cc([N+](=O)[O-])c1
InChIKey: IELJCNPHFSSWQX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6181 nM (pChEMBL 5.210000038146973)
Descriptors: MW 285.69, ALogP 2.55, HBA 5, HBD 1, PSA 93.83, QED 0.39
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMSBOTBYKOECEA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.46, ALogP 3.23, HBA 7, HBD 0, PSA 106.09, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: OSRRXHGMUNUMRB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 367.84, ALogP 4.03, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): c1cncc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: XYRSIIPMFTZWDA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1OC
InChIKey: RZIAEFGZOOVYAC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 437.52, ALogP 3.93, HBA 7, HBD 0, PSA 75.03, QED 0.7
Compound (SMILES): O=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: JVFWIZULPZDEPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.26, ALogP 2.7, HBA 5, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CN(C)CCOc1ccc(NC2c3ccccc3CSc3ccc(Cl)cc32)cc1.O.O=C(O)/C=C\C(=O)O
InChIKey: GFGIAUVHCHHIDP-FJOGWHKWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425, ALogP 6.09, HBA 4, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)s1
InChIKey: OZZZSNYSAXZKLG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.42, ALogP 4.57, HBA 6, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCCCCC3)no2)c1
InChIKey: PVFGMJONQCMETJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 3.37, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
InChIKey: XEXLJHXWQVDFRD-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.36, ALogP 3.23, HBA 4, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIKey: HZCJYTLHKBLTND-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.49, ALogP 3.55, HBA 8, HBD 2, PSA 99.49, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.c1ccc2c(c1)ncn2CCCCOc1ccc2c(c1)CCC2
InChIKey: FSBFIDUNVHIZJD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.41, ALogP 4.38, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(O)cc2O)S1
InChIKey: CPVBTHMWQGHRIR-FPYGCLRLSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 237.24, ALogP 1.42, HBA 5, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QITGDBWGFIEWNY-VOTSOKGWSA-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 = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 264.24, ALogP 1.65, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): COC(=O)Cc1c(C)c2cc(Cl)c(OC(=O)c3ccco3)cc2oc1=O
InChIKey: LGTNCEHDMZHEFZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.75, ALogP 3.28, HBA 7, HBD 0, PSA 95.95, QED 0.39
Compound (SMILES): CCOc1ccc2nc3cc(NCc4ccc(OC)cc4)ccc3c(N)c2c1
InChIKey: MBYJRMQOVNDORI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.46, ALogP 4.99, HBA 5, HBD 2, PSA 69.4, QED 0.47
Compound (SMILES): Cl.Nc1nc(Nc2ccccc2)nc2ccccc12
InChIKey: RAMJTIDFCDOMHW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.28, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): N#CC(C#N)=C1C=C2C=C(N3CCCCCC3)CCC2CC1
InChIKey: BGGDEFKPEMIBMY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 293.41, ALogP 4.22, HBA 3, HBD 0, PSA 50.82, QED 0.68
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1
InChIKey: SBMYEIMIYRGZDX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.23, ALogP 1.08, HBA 4, HBD 2, PSA 95.99, QED 0.75
Compound (SMILES): CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MNCNXUGQOWTYOP-UHFFFAOYSA-M
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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.58, ALogP 6.34, HBA 1, HBD 0, PSA 6.25, QED 0.56
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1[N+](=O)[O-]
InChIKey: XXEMVFHVLJSASR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.86, ALogP 5.44, HBA 5, HBD 2, PSA 110.15, QED 0.31
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-CZAAIQMYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): COc1ccccc1N1C(=O)C(Cl)=C(Nc2ccccc2O)C1=O
InChIKey: DRMMRTDOGMXNIJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.75, ALogP 2.84, HBA 5, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OS(=O)(=O)c1ccccc1
InChIKey: OTSBHYWBOWHUNY-RCCKNPSSSA-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 = 3338 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.5, ALogP 4.27, HBA 6, HBD 0, PSA 85.27, QED 0.42
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIKey: PJDMFGSFLLCCAO-NVRZHKMMSA-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 = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 368.51, ALogP 3.13, HBA 5, HBD 3, PSA 86.99, QED 0.28
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccncc3)no2)c(Br)c1
InChIKey: FWRKMEXDRFDCQI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 366.6, ALogP 4.13, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2/C=C(CC(C)C)OC2=O)o1
InChIKey: WEBGTMIWGYJFAA-KAMYIIQDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 4.83, HBA 4, HBD 0, PSA 48.67, QED 0.58
Compound (SMILES): COc1ccc2nc(O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
InChIKey: FFZZWNULPJNLBS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 490.61, ALogP 5.11, HBA 9, HBD 1, PSA 102.33, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ncccc23)cc1
InChIKey: VNDZMSRQSGKBEY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.81, ALogP 3.7, HBA 4, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(C(=O)N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: DMXRGUZEASKPKY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.56, ALogP 5.14, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: DISBFDYIBYWYJZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 245.23, ALogP 1.29, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): Cc1ccc(-c2cnc(-c3ccncc3)o2)cc1
InChIKey: DKOMHWUGLNQZPW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): O=C(O)CC1OCC=C2CN3CCC45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=NC4C1C2CC35
InChIKey: XUFZCDNDAPCEKP-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 275.92 nM (pChEMBL 6.559000015258789)
Descriptors: MW 427.41, ALogP 0.88, HBA 8, HBD 2, PSA 142.57, QED 0.29
Compound (SMILES): CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
InChIKey: DUBNHZYBDBBJHD-UHFFFAOYSA-L
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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 121.23, ALogP 0.76, HBA 1, HBD 1, PSA 3.24, QED 0.37
Compound (SMILES): Oc1ccc(CN2CCCCC2)c2cccnc12
InChIKey: LZFBSWZQNARANH-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 242.32, ALogP 2.93, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc3c[nH]nc3c2)C(=O)c2ccccc21
InChIKey: NYOUWELKHWCYQM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  18650 nM (pChEMBL 4.729000091552734)
Descriptors: MW 323.74, ALogP 3.5, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: MGHRGGHCCMMDND-ONEGZZNKSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2333]
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 370.48, ALogP 2.72, HBA 6, HBD 1, PSA 72.68, QED 0.39
Compound (SMILES): Cl.FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCCl)CC1)c1ccccc1S2
InChIKey: KGXTXMNKUAOQHG-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 = 9539 nM (pChEMBL 5.019999980926514)
Descriptors: MW 455.98, ALogP 5.55, HBA 4, HBD 0, PSA 9.72, QED 0.53
Compound (SMILES): COc1cccc(-c2cn3nc(C)c(C)nc3n2)c1
InChIKey: TUGABTLPPLKZHC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.29, ALogP 2.42, HBA 5, HBD 0, PSA 52.31, QED 0.7
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)o1.Cl
InChIKey: DLKRCLMWGBCNOC-RSGUCCNWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 26399.1 nM (pChEMBL 4.579999923706055)
Descriptors: MW 303.32, ALogP 3.68, HBA 4, HBD 1, PSA 78.92, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4c(C)noc4C)nc4ccccc34)c2c1
InChIKey: FIPOSBQHEUPAMD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.48, ALogP 5.05, HBA 6, HBD 2, PSA 88.86, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccn1
InChIKey: DCFJNYDTJPKYMC-GQCTYLIASA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): COC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12
InChIKey: TZVSNBUGRJWZJS-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 281.31, ALogP 3.43, HBA 4, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1.Cl
InChIKey: XNBCSVUOAUWNAN-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 38017 nM (pChEMBL 4.420000076293945)
Descriptors: MW 240.26, ALogP 2.72, HBA 4, HBD 2, PSA 57.76, QED 0.64
Compound (SMILES): c1ccc(CNc2ccc3ccccc3n2)nc1
InChIKey: VFUXRFAJURRKPW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Br)c3)o2)c1)c1ccco1
InChIKey: GWQHZKXQGNKXCL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.28, ALogP 5.81, HBA 4, HBD 2, PSA 84.48, QED 0.4
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1
InChIKey: MQGYUTDJBDWVRT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.48, ALogP 3.17, HBA 7, HBD 2, PSA 75.86, QED 0.75
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCC2(CC1)OCCO2
InChIKey: NZEOPECXSOYROA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.43, ALogP 3.29, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): N=C1C=CC(=C(c2cccc(N)c2)c2cccc(N)c2)C=C1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: OILMTGAXBCPFHL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.37, ALogP 3.8, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): Clc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: PFGNAHWXWSMBLS-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-DHZHZOJOSA-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 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21
InChIKey: ZNQPBWPWNXLKKI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 3.72, HBA 5, HBD 2, PSA 61.28, QED 0.77
Compound (SMILES): COc1cccc(O)c1O
InChIKey: LPYUENQFPVNPHY-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 140.14, ALogP 1.11, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): Cl.Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: AIJQZOIKFHECIG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1
InChIKey: NREFQBVXBYJUDS-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.56, ALogP 4.59, HBA 5, HBD 2, PSA 49.3, QED 0.5
Compound (SMILES): N=C1/C(=C/c2cccs2)C(=O)N=C2SN=C(SCc3ccccc3)N12
InChIKey: CJXXFYAGYYIVCZ-KXXGJRMMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.51, ALogP 4.26, HBA 6, HBD 1, PSA 68.88, QED 0.63
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMSBOTBYKOECEA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 459.46, ALogP 3.23, HBA 7, HBD 0, PSA 106.09, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: OSRRXHGMUNUMRB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.84, ALogP 4.03, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): c1cncc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: XYRSIIPMFTZWDA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1OC
InChIKey: RZIAEFGZOOVYAC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 437.52, ALogP 3.93, HBA 7, HBD 0, PSA 75.03, QED 0.7
Compound (SMILES): CN(C)CCOc1ccc(NC2c3ccccc3CSc3ccc(Cl)cc32)cc1.O.O=C(O)/C=C\C(=O)O
InChIKey: GFGIAUVHCHHIDP-FJOGWHKWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425, ALogP 6.09, HBA 4, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)s1
InChIKey: OZZZSNYSAXZKLG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.42, ALogP 4.57, HBA 6, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
InChIKey: XEXLJHXWQVDFRD-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 276.36, ALogP 3.23, HBA 4, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-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 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIKey: HZCJYTLHKBLTND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.49, ALogP 3.55, HBA 8, HBD 2, PSA 99.49, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.c1ccc2c(c1)ncn2CCCCOc1ccc2c(c1)CCC2
InChIKey: FSBFIDUNVHIZJD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.41, ALogP 4.38, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QITGDBWGFIEWNY-VOTSOKGWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.24, ALogP 1.65, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): COC(=O)Cc1c(C)c2cc(Cl)c(OC(=O)c3ccco3)cc2oc1=O
InChIKey: LGTNCEHDMZHEFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.75, ALogP 3.28, HBA 7, HBD 0, PSA 95.95, QED 0.39
Compound (SMILES): CCOc1ccc2nc3cc(NCc4ccc(OC)cc4)ccc3c(N)c2c1
InChIKey: MBYJRMQOVNDORI-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 4469 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.46, ALogP 4.99, HBA 5, HBD 2, PSA 69.4, QED 0.47