lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nn3c(O)c4c(nc3c2C)CCCC4)cc1
InChIKey: HLTUDIHEFGIRAP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.37, ALogP 3.6, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3
InChIKey: JYZGRMRMVUUYHG-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 273.33, ALogP 2.44, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): Oc1cccc2ccc(Nc3ccccn3)nc12
InChIKey: OOARQNZKJHFUSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
InChIKey: PVTJLEVGBWKJFS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.86, ALogP 4.57, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): COc1ccc(C2SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIKey: PWVPGZDPDJQELP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.47, ALogP 3.53, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): C=C1N(C)c2cc([N+](=O)[O-])c(N)cc2C1(C)C
InChIKey: QACQYTPPSNSDRI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 233.27, ALogP 2.42, HBA 4, HBD 1, PSA 72.4, QED 0.46
Compound (SMILES): Clc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: QDMQHIKVIOWCGY-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 281.17, ALogP 4.67, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N3CCCCC3)c(F)cc2c1=O
InChIKey: RRDUBKZHUJXICD-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 346.4, ALogP 3.33, HBA 5, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): c1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIKey: SAQHCMSUQDTMSF-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 270.33, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(-c2nonc2NC(=O)c2cccc(C)c2)cc1OC
InChIKey: UCBVGLVFCREWNM-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 339.35, ALogP 3.31, HBA 6, HBD 1, PSA 86.48, QED 0.77
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1
InChIKey: ULOLUGXMKLIZGE-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  402 nM (pChEMBL 6.395999908447266)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: VGIBEFQNLZOXII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.22, ALogP 5.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CCc1ccc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c1
InChIKey: VHGKLMRCEJAGSP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.34, ALogP 2.99, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): COc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: XHHRMHSZKAKSDV-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 266.3, ALogP 2.96, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): Cl.Oc1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: XVUOUWDBFGBPAL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.62
Compound (SMILES): CCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YGWFEEPDVXIOHB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.87, ALogP 4.66, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)N1
InChIKey: ZJDRIKAAFJMYGX-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 361.23, ALogP 4.16, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: YRWLZFXJFBZBEY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 247.3, ALogP 3.08, HBA 3, HBD 2, PSA 67.01, QED 0.87
Compound (SMILES): CCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.Cl
InChIKey: ZWDQHIQCUROYHG-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 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F
InChIKey: BQUVZPUMLSHXNL-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 678.72, ALogP 7.01, HBA 9, HBD 3, PSA 108.71, QED 0.13
Compound (SMILES): Br.CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2
InChIKey: BYINZKWJJXQRPC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 8751 nM (pChEMBL 5.059999942779541)
Descriptors: MW 258.41, ALogP 3.53, HBA 2, HBD 1, PSA 28.78, QED 0.78
Compound (SMILES): OC(CNCc1ccco1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: BSYTXNNGKZNYPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.18, ALogP 5.06, HBA 4, HBD 2, PSA 50.33, QED 0.41
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIKey: BFNFGKQFSSNIEE-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 430.51, ALogP 4.03, HBA 6, HBD 2, PSA 81.17, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnnc3ccccc23)cc1
InChIKey: BTQQRTVTLFERGV-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 290.25, ALogP 3.79, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O
InChIKey: CCICOXSOKKGTBB-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 441.86, ALogP 4.82, HBA 5, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)cc1OC
InChIKey: BWDAURZJDFZQQM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 405.5, ALogP 4.8, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CCC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: BQRBPWDQFAYRAI-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 338.28, ALogP 4.62, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O
InChIKey: ALGPHOUNWIZIOQ-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 359.41, ALogP 1.47, HBA 6, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): CN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl
InChIKey: ASKFMBPVRBLQOQ-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 310.8, ALogP 3.78, HBA 3, HBD 1, PSA 28.41, QED 0.79
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)nn12
InChIKey: ALSJGLVZUJIBAK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.82, ALogP 2.18, HBA 7, HBD 1, PSA 84.65, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2C)cc1
InChIKey: AMDACVCCXDZOTC-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 332.36, ALogP 4.7, HBA 4, HBD 0, PSA 60.42, QED 0.39
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1
InChIKey: CMUILNOQHBJOCY-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 298.77, ALogP 4.95, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1
InChIKey: AOAJAGJXWRKYKA-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 444.6, ALogP 4.99, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OC)c1OC
InChIKey: AIDJWZIOMBFHID-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 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3n2)CC1
InChIKey: CJDFEASPARUQMH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.54, ALogP 3.95, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)no1
InChIKey: AJYMHYCXEZLKAD-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 278.31, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C
InChIKey: AKHLCKMEVWGDGL-UHFFFAOYSA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells in presence of ATPgammaS by SPR analysis
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.51, ALogP 3.18, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccccn2)cs1
InChIKey: AUWIYYMLXLLRIY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1nc[nH]n1
InChIKey: CRSIWSIMUCOGCU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.77, ALogP 2.7, HBA 4, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)c1c[nH]cn1
InChIKey: HYPSKNLBXKFNBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 187.2, ALogP 1.66, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1ccc(-c2nn3c(O)c4c(nc3c2C)CCCC4)cc1
InChIKey: HLTUDIHEFGIRAP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.37, ALogP 3.6, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3
InChIKey: JYZGRMRMVUUYHG-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 273.33, ALogP 2.44, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): Oc1cccc2ccc(Nc3ccccn3)nc12
InChIKey: OOARQNZKJHFUSB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
InChIKey: PVTJLEVGBWKJFS-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 346.86, ALogP 4.57, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): COc1ccc(C2SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIKey: PWVPGZDPDJQELP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.47, ALogP 3.53, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): Clc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: QDMQHIKVIOWCGY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 281.17, ALogP 4.67, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N3CCCCC3)c(F)cc2c1=O
InChIKey: RRDUBKZHUJXICD-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 346.4, ALogP 3.33, HBA 5, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): c1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIKey: SAQHCMSUQDTMSF-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.33, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(-c2nonc2NC(=O)c2cccc(C)c2)cc1OC
InChIKey: UCBVGLVFCREWNM-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 339.35, ALogP 3.31, HBA 6, HBD 1, PSA 86.48, QED 0.77
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1
InChIKey: ULOLUGXMKLIZGE-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: VGIBEFQNLZOXII-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.22, ALogP 5.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): COc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: XHHRMHSZKAKSDV-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 266.3, ALogP 2.96, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): Cl.Oc1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: XVUOUWDBFGBPAL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.62
Compound (SMILES): CCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YGWFEEPDVXIOHB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.87, ALogP 4.66, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)N1
InChIKey: ZJDRIKAAFJMYGX-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 361.23, ALogP 4.16, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: YRWLZFXJFBZBEY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.3, ALogP 3.08, HBA 3, HBD 2, PSA 67.01, QED 0.87
Compound (SMILES): CCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.Cl
InChIKey: ZWDQHIQCUROYHG-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 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F
InChIKey: BQUVZPUMLSHXNL-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  315 nM (pChEMBL 6.501999855041504)
Descriptors: MW 678.72, ALogP 7.01, HBA 9, HBD 3, PSA 108.71, QED 0.13
Compound (SMILES): Br.CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2
InChIKey: BYINZKWJJXQRPC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 258.41, ALogP 3.53, HBA 2, HBD 1, PSA 28.78, QED 0.78
Compound (SMILES): OC(CNCc1ccco1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: BSYTXNNGKZNYPB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.18, ALogP 5.06, HBA 4, HBD 2, PSA 50.33, QED 0.41
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIKey: BFNFGKQFSSNIEE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2670.91 nM (pChEMBL 5.570000171661377)
Descriptors: MW 430.51, ALogP 4.03, HBA 6, HBD 2, PSA 81.17, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnnc3ccccc23)cc1
InChIKey: BTQQRTVTLFERGV-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 290.25, ALogP 3.79, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O
InChIKey: CCICOXSOKKGTBB-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.86, ALogP 4.82, HBA 5, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)cc1OC
InChIKey: BWDAURZJDFZQQM-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 405.5, ALogP 4.8, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CCC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: BQRBPWDQFAYRAI-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 338.28, ALogP 4.62, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O
InChIKey: ALGPHOUNWIZIOQ-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.41, ALogP 1.47, HBA 6, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): CN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl
InChIKey: ASKFMBPVRBLQOQ-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 310.8, ALogP 3.78, HBA 3, HBD 1, PSA 28.41, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2C)cc1
InChIKey: AMDACVCCXDZOTC-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 332.36, ALogP 4.7, HBA 4, HBD 0, PSA 60.42, QED 0.39
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1
InChIKey: CMUILNOQHBJOCY-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.77, ALogP 4.95, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1
InChIKey: AOAJAGJXWRKYKA-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 444.6, ALogP 4.99, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OC)c1OC
InChIKey: AIDJWZIOMBFHID-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 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3n2)CC1
InChIKey: CJDFEASPARUQMH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.54, ALogP 3.95, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)no1
InChIKey: AJYMHYCXEZLKAD-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 278.31, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C
InChIKey: AKHLCKMEVWGDGL-UHFFFAOYSA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Inhibition of Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells assessed as reduction in autophosphorylation measured after 30 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 425.51, ALogP 3.18, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccccn2)cs1
InChIKey: AUWIYYMLXLLRIY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1nc[nH]n1
InChIKey: CRSIWSIMUCOGCU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.77, ALogP 2.7, HBA 4, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)c1c[nH]cn1
InChIKey: HYPSKNLBXKFNBB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.2, ALogP 1.66, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1ccc(-c2nn3c(O)c4c(nc3c2C)CCCC4)cc1
InChIKey: HLTUDIHEFGIRAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.37, ALogP 3.6, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3
InChIKey: JYZGRMRMVUUYHG-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 273.33, ALogP 2.44, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): Oc1cccc2ccc(Nc3ccccn3)nc12
InChIKey: OOARQNZKJHFUSB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
InChIKey: PVTJLEVGBWKJFS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.86, ALogP 4.57, HBA 4, HBD 1, PSA 33.73, QED 0.83