lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(Nc2ccccc2)c([N+](=O)[O-])c1
InChIKey: GGNFTBUSSNQONZ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8534 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.12, ALogP 4.01, HBA 5, HBD 1, PSA 98.31, QED 0.67
Compound (SMILES): CCCc1c(CC)c(=N)c2ccccc2n1C
InChIKey: JAPBALWUJAIERZ-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 228.34, ALogP 3.17, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIKey: FBIGHKWHILDJQV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.81, ALogP 4.26, HBA 6, HBD 0, PSA 75.6, QED 0.66
Compound (SMILES): COc1ccccc1N1C(=N)SC(=Cc2ccc(OCc3ccccc3F)cc2)C1=O
InChIKey: ZCGSWVONWBMRJF-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 434.49, ALogP 5.47, HBA 5, HBD 1, PSA 62.62, QED 0.52
Compound (SMILES): CC[n+]1c(C=C2C=CN(C)C=C2)ccc2cc(C)ccc21.[I-]
InChIKey: XNFQDLBUBKNRGX-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.39, ALogP 3.81, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): O=c1nc(C=Cc2ccc(Cl)cc2)oc2ccccc12
InChIKey: KOEIWNUJWJSLHO-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 283.71, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(O)cc3)nc3ccccc23)CC1.Cl
InChIKey: AEWLHRWWZWVBGL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 335.41, ALogP 2.83, HBA 6, HBD 2, PSA 64.52, QED 0.72
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(C)cc1
InChIKey: VIIAGDWVLDNOPX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.47, ALogP 3.9, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COc1nc(NC(=N)N)nc2ccc(C)cc12
InChIKey: IBZPHBHVVLWJMU-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 231.26, ALogP 1.25, HBA 4, HBD 3, PSA 96.91, QED 0.53
Compound (SMILES): Cc1ccnc(Nc2nc(-c3c(C)nc4sccn34)cs2)c1
InChIKey: IFAWIELOCTZGNZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.44, ALogP 4.27, HBA 7, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCCCOc1cccc(C(=O)N(Cc2cccs2)c2ccc(OC)cc2)c1
InChIKey: RXIOWYKJMUWHSP-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 395.52, ALogP 5.78, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): O=c1c2c([nH]c3ccccc13)CCCC2
InChIKey: CVEXTAUZJWYDJX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 199.25, ALogP 2.41, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): CCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIKey: RDBXCICTXSDJIF-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 298.77, ALogP 5.03, HBA 3, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): CC(C)(C)C1CCc2[nH]c3ccccc3c(=O)c2C1
InChIKey: PGCNUHPZARTKBM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 3.68, HBA 1, HBD 1, PSA 32.86, QED 0.77
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: DLHWHOZXEPXGDY-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 378.49, ALogP 4.12, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: XXIXVRIIZYQKQQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.99, ALogP 6.49, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cc(Br)c(OCC)c(OC)c1
InChIKey: FBKIPJLWVIZHGV-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 468.34, ALogP 3.78, HBA 7, HBD 0, PSA 74.3, QED 0.54
Compound (SMILES): NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1
InChIKey: ANLZHCFUERYHGD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.35, ALogP 0.61, HBA 8, HBD 3, PSA 101.22, QED 0.55
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: AINLDDVHMMTZDO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.5, ALogP 3.2, HBA 7, HBD 2, PSA 105.39, QED 0.39
Compound (SMILES): C=CCc1c(C)nc2ccccc2c1O
InChIKey: DFPJMRVOZFONNQ-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 199.25, ALogP 2.98, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCCC3)c21
InChIKey: AUAKWTIWCJUREC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.36, ALogP 3.31, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21.[I-]
InChIKey: FDNJYUHIYBSXFI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 7.12, QED 0.6
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc2c(c1)OCO2
InChIKey: HCHXPMOIMAHZOG-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 423.43, ALogP 3.39, HBA 8, HBD 1, PSA 90.64, QED 0.49
Compound (SMILES): Cl.Fc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: MDDHYQVLCXXBJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
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: 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 418.99, ALogP 4.81, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)ON=C2CCCC2)cc1
InChIKey: HVOYKTIJNJWOGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.28, ALogP 3.47, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): O=c1c([N+](=O)[O-])cccn1Cc1ccc(F)cc1Cl
InChIKey: ORUKHAFXEIXKJU-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 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 282.66, ALogP 2.6, HBA 4, HBD 0, PSA 65.14, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C)cc3)[nH]n2)c(O)c1
InChIKey: NFMLQXFBDLNCSP-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 280.33, ALogP 3.77, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: RFTGCCNSOIXDRC-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 274.39, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccccc1)CS2.[Br-]
InChIKey: QQFICQRBHVWHNY-UHFFFAOYSA-M
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 280.38, ALogP 2.82, HBA 3, HBD 0, PSA 21.17, QED 0.63
Compound (SMILES): CCc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1
InChIKey: WAUKSVKCFIGKGN-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 267.34, ALogP 3.05, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)nc(NCc2ccccc2)n1
InChIKey: LUXQVTQTDWHZFI-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 324.81, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): c1ccc(Cn2c(N=Nc3c(Nc4ccccc4)ccc4ccccc34)nc3ccccc32)cc1
InChIKey: DAEPSCKFIWDJAQ-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 453.55, ALogP 8.4, HBA 5, HBD 1, PSA 54.57, QED 0.26
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2
InChIKey: HGPMNDUVXYWELC-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 417.37, ALogP 3.56, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): CSc1nc(N)nc(SC2C=CCCC2)c1C#N
InChIKey: OYWVPSXAHQCPMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.41, ALogP 2.85, HBA 6, HBD 1, PSA 75.59, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIKey: XTWMSZMFOLXMFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.55, ALogP 5.37, HBA 6, HBD 0, PSA 68.46, QED 0.5
Compound (SMILES): Oc1c2c(nc3cc(-c4ccccc4)nn13)CCCC2
InChIKey: ZLNMPTHIHKWLCJ-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 265.32, ALogP 2.98, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): CCCc1ccc(OCc2nc(-c3ccc(NC(=O)c4cccs4)cc3)no2)cc1
InChIKey: JPEWDZWTXBRHDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.51, ALogP 5.58, HBA 6, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): CN(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: KSAUAMZGQWQPHW-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 260.35, ALogP 0.94, HBA 6, HBD 2, PSA 83.24, QED 0.83
Compound (SMILES): COc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(OC)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: UAHNYHPLYYIAEP-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 460.54, ALogP 6.38, HBA 4, HBD 2, PSA 75.82, QED 0.3
Compound (SMILES): COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC
InChIKey: RPWLKLZKOBXITE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.48, ALogP 3.58, HBA 6, HBD 2, PSA 80.26, QED 0.63
Compound (SMILES): c1ccc(CNc2nc(Nc3ccccc3)nc3ccccc23)cc1
InChIKey: TZQBMINEPXWUBX-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 326.4, ALogP 4.99, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): COc1ccc2nc(C)cc(Nc3cccc(O)c3)c2c1.Cl
InChIKey: JUOMHXRIBMKQOG-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 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1CC1CCCO1
InChIKey: ONNQOCIOZVAAIN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.49, ALogP 4.88, HBA 5, HBD 0, PSA 49.15, QED 0.73
Compound (SMILES): OC1CCCCC1C1(NC(=S)Nc2ccccc2)CCCCC1
InChIKey: PTBLMHUNNYYRFT-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 332.51, ALogP 4.23, HBA 2, HBD 3, PSA 44.29, QED 0.73
Compound (SMILES): Cc1ccc(C=Cc2ccc(N(C)C)cc2)[n+](C)c1.[I-]
InChIKey: DFRBIKWTAAEZHP-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 253.37, ALogP 3.06, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): Cc1ccc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIKey: HHPYXKOACNSOIF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.4, ALogP 4.39, HBA 1, HBD 0, PSA 20.95, QED 0.52
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN(C)C)CC2
InChIKey: DJFHXCQDOPXQJX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.41, ALogP 2.59, HBA 5, HBD 0, PSA 47.57, QED 0.74
Compound (SMILES): CC(C)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: OCHVBLDZZMKZDS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.35, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1.[Cl-]
InChIKey: AFIAECHUMSNDFA-UHFFFAOYSA-M
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 266.37, ALogP 2.74, HBA 2, HBD 0, PSA 12.05, QED 0.65
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccco2)c2ccccc21
InChIKey: QDONBTCJCBGXAN-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.4, ALogP 5.53, HBA 4, HBD 1, PSA 45.73, QED 0.64
Compound (SMILES): O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: KKCUGKFGLMOMPX-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 427.32, ALogP 2.76, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: SNPULDFVHOUJEE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.49, ALogP 4.3, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CCCC(c1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: FDEAAMXHMSWDAI-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 386.5, ALogP 3.07, HBA 7, HBD 0, PSA 80.29, QED 0.76
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccs1
InChIKey: RAERZXDPSRTSKL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 256.39, ALogP 3.95, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(OC)c(OC)c1
InChIKey: MSGARPVVCYTSLR-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 380.44, ALogP 4.79, HBA 6, HBD 1, PSA 69.68, QED 0.62
Compound (SMILES): N=c1c2ccccc2nnn1-c1ccc(C(F)(F)F)cc1
InChIKey: IAAPPSQBDFGSAL-UHFFFAOYSA-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  18800 nM (pChEMBL 4.72599983215332)
Descriptors: MW 290.25, ALogP 2.92, HBA 4, HBD 1, PSA 54.56, QED 0.75
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(C)cc(-c4ccccc4)n3)nc2c1
InChIKey: ZXUCJVKVIHOLFR-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 341.42, ALogP 4.76, HBA 5, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-]
InChIKey: OOTWXSUQHSNMOV-UHFFFAOYSA-M
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.35, ALogP 3.49, HBA 1, HBD 0, PSA 13.11, QED 0.66
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1
InChIKey: FMCACPCONJLAHC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.51, ALogP 5.82, HBA 5, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cccs2)cc1OCC
InChIKey: PWAJDMSZGVJSQE-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 319.43, ALogP 3.52, HBA 4, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c1
InChIKey: KYWAOSYDNLSUNS-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 554.51, ALogP 7.9, HBA 5, HBD 0, PSA 55.84, QED 0.38
Compound (SMILES): CCc1c(C)c(=N)c2ccccc2n1C.I
InChIKey: QLBHRFZAHMGRHU-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 200.28, ALogP 2.53, HBA 2, HBD 1, PSA 28.78, QED 0.73
Compound (SMILES): CCCNC1=C(N(C(C)=O)c2cccc(F)c2)C(=O)c2ccccc2C1=O
InChIKey: SAPBQULMOGDOGL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.39, ALogP 3.47, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1nc2ccccc2c(O)c1CC=C(Cl)Cl
InChIKey: JNLBPEFJUBUZMX-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 268.14, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.89
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[Cl-]
InChIKey: MHQOURYMHSSLDM-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3C2c2c[nH]c3ccccc23)CC1
InChIKey: UJJWLXPPJYJCBA-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 445.52, ALogP 3.51, HBA 4, HBD 1, PSA 82.71, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cc(C)on2)cc1
InChIKey: RHNHWLJFPWGPFI-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 274.32, ALogP 3.41, HBA 4, HBD 1, PSA 64.36, QED 0.82
Compound (SMILES): COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: SKHLQEYQHYUBHY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2cccc(Oc3ccccc3)c2)ccc2cccnc12
InChIKey: WJNJQDQWGRQWCD-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 419.48, ALogP 6.33, HBA 5, HBD 2, PSA 67.27, QED 0.34
Compound (SMILES): CCN(CC)C(=O)COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1
InChIKey: YZYRWDMCKRXYKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.54, ALogP 4.53, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): Cc1cccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccc4c(c3)OCO4)=C2c2ccc3c(c2)OCO3)c1
InChIKey: LBHMIHHQIMMEAI-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 659.69, ALogP 6.64, HBA 7, HBD 0, PSA 91.37, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccc(OC)cc3[n+]2CC)cc1.[I-]
InChIKey: FNMPWPPTZLILBH-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 17390 nM (pChEMBL 4.760000228881836)
Descriptors: MW 361.51, ALogP 5.17, HBA 2, HBD 0, PSA 16.35, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2C12Nc1ccccc1-c1nc3ccccc3n12
InChIKey: CDCJDEZNJCRHKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.37, ALogP 3.78, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): CC(C)CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIKey: WBBQKEMMHZXBCN-UHFFFAOYSA-M
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.45, ALogP 4.26, HBA 1, HBD 0, PSA 7.12, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: MGUKTDNBGKTMHQ-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 293.32, ALogP 3.78, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: ULJISGNQAXNPOC-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 10854 nM (pChEMBL 4.960000038146973)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.22, ALogP 4.45, HBA 4, HBD 2, PSA 46.42, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C23CC4CC(CC(c5ccccc5)(C4)C2)C3)cc1)c1cccs1
InChIKey: YZWSNRVLZSNSPQ-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 413.59, ALogP 6.79, HBA 2, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccccc4)cc23)cc1
InChIKey: ONNPHLSASLYLQP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.52, ALogP 4.98, HBA 4, HBD 2, PSA 62.71, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)CC1
InChIKey: YCQRDSJRASINSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.41, ALogP 2.78, HBA 6, HBD 0, PSA 93.89, QED 0.63
Compound (SMILES): NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Br
InChIKey: WSJWCYNZEBKQSB-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 532.24, ALogP 4.13, HBA 4, HBD 4, PSA 96.25, QED 0.21