lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: CACIZLNNSQIMRI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.99, ALogP 4.81, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccccc1)CS2.[Br-]
InChIKey: QQFICQRBHVWHNY-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.38, ALogP 2.82, HBA 3, HBD 0, PSA 21.17, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)nc(NCc2ccccc2)n1
InChIKey: LUXQVTQTDWHZFI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.81, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): c1ccc(CNc2nc(Nc3ccccc3)nc3ccccc23)cc1
InChIKey: TZQBMINEPXWUBX-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by fluorimetric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 326.4, ALogP 4.99, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccco2)c2ccccc21
InChIKey: QDONBTCJCBGXAN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.4, ALogP 5.53, HBA 4, HBD 1, PSA 45.73, QED 0.64
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: SNPULDFVHOUJEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.49, ALogP 4.3, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccs1
InChIKey: RAERZXDPSRTSKL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.47, ALogP 3.47, HBA 7, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): CCCCc1c(CCC)c(=N)c2ccccc2n1C.I
InChIKey: ZHTAHEWNEKCZKN-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 256.39, ALogP 3.95, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): CCCNC1=C(N(C(C)=O)c2cccc(F)c2)C(=O)c2ccccc2C1=O
InChIKey: SAPBQULMOGDOGL-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.39, ALogP 3.47, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[Cl-]
InChIKey: MHQOURYMHSSLDM-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: ULJISGNQAXNPOC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.83, ALogP 2.9, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: LAQAENADPYABIU-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 482.22, ALogP 4.45, HBA 4, HBD 2, PSA 46.42, QED 0.55
Compound (SMILES): c1ccc2c(NCCc3c[nH]c4ccccc34)c3ccccc3nc2c1
InChIKey: BBZAEOUKIQSLMH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.43, ALogP 5.52, HBA 2, HBD 2, PSA 40.71, QED 0.42
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12
InChIKey: OZYJOQMLIVLHOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CCOC(=O)NN=C1c2ccccc2-c2nc3nonc3nc21
InChIKey: AYIQKXOPKPILHN-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 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 310.27, ALogP 1.49, HBA 8, HBD 1, PSA 115.39, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=O)c1ccccc1O
InChIKey: CMRFPXCXBDQMNQ-JXMROGBWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.18, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC[n+]1c(C=C2C=C(C)OC(C)=C2)sc2ccccc21.[Cl-]
InChIKey: YMULGISUMVDGFM-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.4, ALogP 4.43, HBA 2, HBD 0, PSA 13.11, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2c1cc(O)c1ccccc12
InChIKey: NMBZINJRGOLNHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 269.3, ALogP 3.51, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12
InChIKey: ZZVXVMRMJNDKKA-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 = 2998 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CC[n+]1c(C=C2C=CN(C)C=C2)ccc2cc(C)ccc21.[I-]
InChIKey: XNFQDLBUBKNRGX-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.39, ALogP 3.81, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(O)cc3)nc3ccccc23)CC1.Cl
InChIKey: AEWLHRWWZWVBGL-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 335.41, ALogP 2.83, HBA 6, HBD 2, PSA 64.52, QED 0.72
Compound (SMILES): Cc1ccnc(Nc2nc(-c3c(C)nc4sccn34)cs2)c1
InChIKey: IFAWIELOCTZGNZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.44, ALogP 4.27, HBA 7, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=c1c2c([nH]c3ccccc13)CCCC2
InChIKey: CVEXTAUZJWYDJX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 199.25, ALogP 2.41, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: XXIXVRIIZYQKQQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 453.33, ALogP 5.78, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: MOQZYUUHIWPDQC-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  2740 nM (pChEMBL 5.561999797821045)
Descriptors: MW 338.99, ALogP 6.49, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: AINLDDVHMMTZDO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.5, ALogP 3.2, HBA 7, HBD 2, PSA 105.39, QED 0.39
Compound (SMILES): CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21.[I-]
InChIKey: FDNJYUHIYBSXFI-UHFFFAOYSA-M
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 7.12, QED 0.6
Compound (SMILES): Cl.Fc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: MDDHYQVLCXXBJP-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.35, ALogP 4.72, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: CACIZLNNSQIMRI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as inhibition of DNA pairing using [32P]-ssDNA by measuring D-loop formation incubated for 15 mins by gel electrophoresis method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 418.99, ALogP 4.81, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccccc1)CS2.[Br-]
InChIKey: QQFICQRBHVWHNY-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.38, ALogP 2.82, HBA 3, HBD 0, PSA 21.17, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)nc(NCc2ccccc2)n1
InChIKey: LUXQVTQTDWHZFI-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 324.81, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): c1ccc(CNc2nc(Nc3ccccc3)nc3ccccc23)cc1
InChIKey: TZQBMINEPXWUBX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.4, ALogP 4.99, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccco2)c2ccccc21
InChIKey: QDONBTCJCBGXAN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.4, ALogP 5.53, HBA 4, HBD 1, PSA 45.73, QED 0.64
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: SNPULDFVHOUJEE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.49, ALogP 4.3, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CCCCc1c(CCC)c(=N)c2ccccc2n1C.I
InChIKey: ZHTAHEWNEKCZKN-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.39, ALogP 3.95, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): CCCNC1=C(N(C(C)=O)c2cccc(F)c2)C(=O)c2ccccc2C1=O
InChIKey: SAPBQULMOGDOGL-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 = 9437 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.39, ALogP 3.47, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[Cl-]
InChIKey: MHQOURYMHSSLDM-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-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 = 8085 nM (pChEMBL 5.090000152587891)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: ULJISGNQAXNPOC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.83, ALogP 2.9, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: LAQAENADPYABIU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.22, ALogP 4.45, HBA 4, HBD 2, PSA 46.42, QED 0.55
Compound (SMILES): c1ccc2c(NCCc3c[nH]c4ccccc34)c3ccccc3nc2c1
InChIKey: BBZAEOUKIQSLMH-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.43, ALogP 5.52, HBA 2, HBD 2, PSA 40.71, QED 0.42
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12
InChIKey: OZYJOQMLIVLHOG-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CCOC(=O)NN=C1c2ccccc2-c2nc3nonc3nc21
InChIKey: AYIQKXOPKPILHN-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q05BA5
Assay: PUBCHEM_BIOASSAY: Fluorescence for the identification of compounds that decrease p/CIP protein stability. confirmation of primary hits (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1995, AID2005]
Measurement: IC50 = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 310.27, ALogP 1.49, HBA 8, HBD 1, PSA 115.39, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=O)c1ccccc1O
InChIKey: CMRFPXCXBDQMNQ-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  43600 nM (pChEMBL 4.361000061035156)
Descriptors: MW 346.18, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC[n+]1c(C=C2C=C(C)OC(C)=C2)sc2ccccc21.[Cl-]
InChIKey: YMULGISUMVDGFM-UHFFFAOYSA-M
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 284.4, ALogP 4.43, HBA 2, HBD 0, PSA 13.11, QED 0.74
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12
InChIKey: ZZVXVMRMJNDKKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CC[n+]1c(C=C2C=CN(C)C=C2)ccc2cc(C)ccc21.[I-]
InChIKey: XNFQDLBUBKNRGX-UHFFFAOYSA-M
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.39, ALogP 3.81, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(O)cc3)nc3ccccc23)CC1.Cl
InChIKey: AEWLHRWWZWVBGL-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 2.83, HBA 6, HBD 2, PSA 64.52, QED 0.72
Compound (SMILES): Cc1ccnc(Nc2nc(-c3c(C)nc4sccn34)cs2)c1
InChIKey: IFAWIELOCTZGNZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.44, ALogP 4.27, HBA 7, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=c1c2c([nH]c3ccccc13)CCCC2
InChIKey: CVEXTAUZJWYDJX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 199.25, ALogP 2.41, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: XXIXVRIIZYQKQQ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.33, ALogP 5.78, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: MOQZYUUHIWPDQC-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 338.99, ALogP 6.49, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21.[I-]
InChIKey: FDNJYUHIYBSXFI-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 7.12, QED 0.6
Compound (SMILES): Cl.Fc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: MDDHYQVLCXXBJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.35, ALogP 4.72, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: CACIZLNNSQIMRI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on ssDNA annealing using ssDNA oligonucleotide by fluorescence-quenching assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.99, ALogP 4.81, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccccc1)CS2.[Br-]
InChIKey: QQFICQRBHVWHNY-UHFFFAOYSA-M
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 280.38, ALogP 2.82, HBA 3, HBD 0, PSA 21.17, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)nc(NCc2ccccc2)n1
InChIKey: LUXQVTQTDWHZFI-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 324.81, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): c1ccc(CNc2nc(Nc3ccccc3)nc3ccccc23)cc1
InChIKey: TZQBMINEPXWUBX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.4, ALogP 4.99, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccco2)c2ccccc21
InChIKey: QDONBTCJCBGXAN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.4, ALogP 5.53, HBA 4, HBD 1, PSA 45.73, QED 0.64
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: SNPULDFVHOUJEE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.49, ALogP 4.3, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CCCCc1c(CCC)c(=N)c2ccccc2n1C.I
InChIKey: ZHTAHEWNEKCZKN-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.39, ALogP 3.95, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): CCCNC1=C(N(C(C)=O)c2cccc(F)c2)C(=O)c2ccccc2C1=O
InChIKey: SAPBQULMOGDOGL-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 = 3718 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.39, ALogP 3.47, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[Cl-]
InChIKey: MHQOURYMHSSLDM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: ULJISGNQAXNPOC-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 345.83, ALogP 2.9, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: LAQAENADPYABIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.22, ALogP 4.45, HBA 4, HBD 2, PSA 46.42, QED 0.55
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12
InChIKey: OZYJOQMLIVLHOG-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CCOC(=O)NN=C1c2ccccc2-c2nc3nonc3nc21
InChIKey: AYIQKXOPKPILHN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.27, ALogP 1.49, HBA 8, HBD 1, PSA 115.39, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=O)c1ccccc1O
InChIKey: CMRFPXCXBDQMNQ-JXMROGBWSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  22200 nM (pChEMBL 4.6539998054504395)
Descriptors: MW 346.18, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC[n+]1c(C=C2C=C(C)OC(C)=C2)sc2ccccc21.[Cl-]
InChIKey: YMULGISUMVDGFM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.4, ALogP 4.43, HBA 2, HBD 0, PSA 13.11, QED 0.74
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12
InChIKey: ZZVXVMRMJNDKKA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CC[n+]1c(C=C2C=CN(C)C=C2)ccc2cc(C)ccc21.[I-]
InChIKey: XNFQDLBUBKNRGX-UHFFFAOYSA-M
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 277.39, ALogP 3.81, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(O)cc3)nc3ccccc23)CC1.Cl
InChIKey: AEWLHRWWZWVBGL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 335.41, ALogP 2.83, HBA 6, HBD 2, PSA 64.52, QED 0.72
Compound (SMILES): Cc1ccnc(Nc2nc(-c3c(C)nc4sccn34)cs2)c1
InChIKey: IFAWIELOCTZGNZ-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 327.44, ALogP 4.27, HBA 7, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21.[I-]
InChIKey: FDNJYUHIYBSXFI-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 2434 nM (pChEMBL 5.610000133514404)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 7.12, QED 0.6
Compound (SMILES): Cl.Fc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: MDDHYQVLCXXBJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.35, ALogP 4.72, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): c1ccc(CNc2nc(Nc3ccccc3)nc3ccccc23)cc1
InChIKey: TZQBMINEPXWUBX-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense MVAT4 rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 326.4, ALogP 4.99, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccco2)c2ccccc21
InChIKey: QDONBTCJCBGXAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.4, ALogP 5.53, HBA 4, HBD 1, PSA 45.73, QED 0.64
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: SNPULDFVHOUJEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.49, ALogP 4.3, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CCCCc1c(CCC)c(=N)c2ccccc2n1C.I
InChIKey: ZHTAHEWNEKCZKN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 256.39, ALogP 3.95, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): CCCNC1=C(N(C(C)=O)c2cccc(F)c2)C(=O)c2ccccc2C1=O
InChIKey: SAPBQULMOGDOGL-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 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 366.39, ALogP 3.47, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[Cl-]
InChIKey: MHQOURYMHSSLDM-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: ULJISGNQAXNPOC-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  33720 nM (pChEMBL 4.4720001220703125)
Descriptors: MW 345.83, ALogP 2.9, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: LAQAENADPYABIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.22, ALogP 4.45, HBA 4, HBD 2, PSA 46.42, QED 0.55
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12
InChIKey: OZYJOQMLIVLHOG-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CCOC(=O)NN=C1c2ccccc2-c2nc3nonc3nc21
InChIKey: AYIQKXOPKPILHN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.27, ALogP 1.49, HBA 8, HBD 1, PSA 115.39, QED 0.56