lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
InChIKey: PVTJLEVGBWKJFS-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 = 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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 233.27, ALogP 2.42, HBA 4, HBD 1, PSA 72.4, QED 0.46
Compound (SMILES): CCC(C)(C)C1CCc2[nH]c3ccccc3c(=O)c2C1
InChIKey: OTQILCSJBWHZRO-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6643 nM (pChEMBL 5.179999828338623)
Descriptors: MW 269.39, ALogP 4.07, HBA 1, HBD 1, PSA 32.86, QED 0.88
Compound (SMILES): COC(=O)c1ccc(-c2ccc(-c3cccnc3)cc2C)cc1
InChIKey: PAQPGCQYJAMSBX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1842 nM (pChEMBL 5.739999771118164)
Descriptors: MW 303.36, ALogP 4.51, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): Clc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: QDMQHIKVIOWCGY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.17, ALogP 4.67, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCCC(CCC)n1ccc2c3c(N)nc(N)nc3ccc21.Cl
InChIKey: QZZRMORDPASWTE-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4626 nM (pChEMBL 5.329999923706055)
Descriptors: MW 297.41, ALogP 3.89, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): CC(=O)c1ccc2nc[nH]c(=O)c2c1
InChIKey: RGHXZIMLWBELQL-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 188.19, ALogP 1.13, HBA 3, HBD 1, PSA 62.82, QED 0.68
Compound (SMILES): Cl.c1ccc(CC2=NCCN2)cc1
InChIKey: RHTNTTODYGNRSP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1011 nM (pChEMBL 6)
Descriptors: MW 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N3CCCCC3)c(F)cc2c1=O
InChIKey: RRDUBKZHUJXICD-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 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: 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 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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: UZLBHGBBHNHZNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.81, ALogP 3.88, HBA 4, HBD 2, PSA 62.22, QED 0.76
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 p53 Null 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: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
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: 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 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: 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 = 1412.5 nM (pChEMBL 5.849999904632568)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 361.23, ALogP 4.16, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): CCC(C(C)C)n1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: ZLVXVBAXLLARPH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.38, ALogP 3.36, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: YRWLZFXJFBZBEY-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 = 112.2 nM (pChEMBL 6.949999809265137)
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: 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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): CCCCOc1c(CNCCCCCCNCc2ccc3ccccc3c2OCCCC)ccc2ccccc12.CS(=O)(=O)O
InChIKey: BBKXVAWBAKRGCH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5761 nM (pChEMBL 5.239999771118164)
Descriptors: MW 540.79, ALogP 8.79, HBA 4, HBD 2, PSA 42.52, QED 0.12
Compound (SMILES): O=C(NCC(c1ccc(C(F)(F)F)cc1)N1CCCC1)c1cc(-c2ccncc2)c(-c2cccc(O)c2)o1.O=C(O)C(F)(F)F
InChIKey: BCGFUYAXSKYYKZ-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  283 nM (pChEMBL 6.547999858856201)
Descriptors: MW 521.54, ALogP 6.3, HBA 5, HBD 2, PSA 78.6, QED 0.3
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: BCUCOPHGYOULMT-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 536.56, ALogP 6.01, HBA 6, HBD 4, PSA 112.58, QED 0.19
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F
InChIKey: BQUVZPUMLSHXNL-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6549 nM (pChEMBL 5.179999828338623)
Descriptors: MW 678.72, ALogP 7.01, HBA 9, HBD 3, PSA 108.71, QED 0.13
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCC(=O)Nc4cc(F)cc(F)c4)CC3)c2n1.O=C(O)C(=O)O
InChIKey: BRDLYDGFCNTNOC-BOXHHOBZSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3778 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.51, ALogP 2.64, HBA 7, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nn5ccccc45)n3)cc2)CC1
InChIKey: BDJMJVCQVXQIKX-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  75 nM (pChEMBL 7.125)
Descriptors: MW 616.68, ALogP 6.48, HBA 8, HBD 2, PSA 90.69, QED 0.21
Compound (SMILES): CCc1c(C)nc(-n2nc(C)cc2NC(=O)C(CC)c2ccccc2)[nH]c1=O
InChIKey: BYHSQROXPRHZRX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2714 nM (pChEMBL 5.570000171661377)
Descriptors: MW 379.46, ALogP 3.27, HBA 5, HBD 2, PSA 92.67, QED 0.69
Compound (SMILES): Br.CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2
InChIKey: BYINZKWJJXQRPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.41, ALogP 3.53, HBA 2, HBD 1, PSA 28.78, QED 0.78
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C(C)C)S(=O)(=O)CC2
InChIKey: BKJAHVKDVOINBT-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 582.77, ALogP 3.23, HBA 7, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): COc1cccc(-c2cccc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)n2)c1
InChIKey: BZIRHFQPKCPPHM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2415 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.41, ALogP 5.18, HBA 6, HBD 1, PSA 107.5, QED 0.34
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccc(CN(C)C)cc3)c1)CC2
InChIKey: BLKJBGRVNMCIDA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 469.51, ALogP 6.04, HBA 3, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): OC(CNCc1ccco1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: BSYTXNNGKZNYPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.18, ALogP 5.06, HBA 4, HBD 2, PSA 50.33, QED 0.41
Compound (SMILES): Cn1c(-c2ccccc2)cc2c3c(N)nc(N)nc3ccc21
InChIKey: BTAVZGBOYPMSPV-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3432 nM (pChEMBL 5.460000038146973)
Descriptors: MW 289.34, ALogP 2.95, HBA 5, HBD 2, PSA 82.75, QED 0.56
Compound (SMILES): CC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1)S(C)(=O)=O
InChIKey: BZOSKVYPODPTGI-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  90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 624.67, ALogP 6.84, HBA 8, HBD 2, PSA 118.35, QED 0.19
Compound (SMILES): Cl.NC[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1
InChIKey: BEYZUQUXNWATNR-RSAXXLAASA-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  527 nM (pChEMBL 6.2779998779296875)
Descriptors: MW 382.53, ALogP 4.32, HBA 4, HBD 3, PSA 83.8, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(OCCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIKey: BTEFVKHLWVQFBZ-WQYJWFMASA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5061 nM (pChEMBL 5.300000190734863)
Descriptors: MW 679.73, ALogP 8.13, HBA 6, HBD 4, PSA 82.98, QED 0.07
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)[nH]n2)c(O)c1
InChIKey: BTHJJVZGYFGKMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.55, ALogP 3.14, HBA 6, HBD 3, PSA 124.62, QED 0.53
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIKey: BFNFGKQFSSNIEE-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 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: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8605 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.25, ALogP 3.79, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OCC)c1OCC
InChIKey: BMUWSPVLCPETNL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.61, ALogP 3.22, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): NCC(NC(=O)c1ccc(-c2c[nH]c3ncccc23)s1)c1ccccc1.O=CO
InChIKey: BUJVYIDGFXYXJW-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  473 nM (pChEMBL 6.324999809265137)
Descriptors: MW 362.46, ALogP 3.72, HBA 4, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3n2)CC1
InChIKey: BNXZTKURBIUJKE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.49, ALogP 4.96, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O
InChIKey: CCICOXSOKKGTBB-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 441.86, ALogP 4.82, HBA 5, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)cc3)nc2c1.O=C(O)C(F)(F)F
InChIKey: BVKXUSVFNUTBDP-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 513.57, ALogP 6.63, HBA 4, HBD 1, PSA 48.05, QED 0.29
Compound (SMILES): CC(Cc1ccc(CNC(=O)NCc2ccc(CC(C)NCCc3cccc(Cl)c3)cc2)cc1)NCCc1cccc(Cl)c1
InChIKey: BVXHSCNRCHWJCX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 631.69, ALogP 7.52, HBA 3, HBD 4, PSA 65.19, QED 0.1
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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.5, ALogP 4.8, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): COc1cc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)ccc1O
InChIKey: BPHUMAUSBOVDPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 370.43, ALogP 3.12, HBA 6, HBD 2, PSA 102.51, QED 0.73
Compound (SMILES): CCC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: BQRBPWDQFAYRAI-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 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: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.41, ALogP 1.47, HBA 6, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3nccc4ccccc34)c(C(N)=O)cnc2c1
InChIKey: ALKMLKXISSQUQH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.45, ALogP 4.9, HBA 6, HBD 2, PSA 106.93, QED 0.44
Compound (SMILES): CN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl
InChIKey: ASKFMBPVRBLQOQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 310.8, ALogP 3.78, HBA 3, HBD 1, PSA 28.41, QED 0.79
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: CLCVMVQVQLMWDI-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  30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 581.56, ALogP 5.14, HBA 10, HBD 4, PSA 172.03, QED 0.17
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)nn12
InChIKey: ALSJGLVZUJIBAK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.82, ALogP 2.18, HBA 7, HBD 1, PSA 84.65, QED 0.76
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1-c1cccs1
InChIKey: AENYCZIZYVCXMM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 476.58, ALogP 4.5, HBA 8, HBD 0, PSA 77.32, QED 0.29
Compound (SMILES): CN1CCc2cc(NC(=O)c3cc4ccccc4s3)cc(-c3ccccc3)c2CC1.Cl
InChIKey: AEPMOQVGCUQUHU-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 412.56, ALogP 5.85, HBA 3, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2C)cc1
InChIKey: AMDACVCCXDZOTC-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 332.36, ALogP 4.7, HBA 4, HBD 0, PSA 60.42, QED 0.39
Compound (SMILES): COc1cc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4C)ccc3n2)cc(OC)c1OC
InChIKey: AMPNVQJPVKIKEY-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 471.58, ALogP 4.57, HBA 7, HBD 1, PSA 89.99, QED 0.54
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1
InChIKey: CMUILNOQHBJOCY-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 298.77, ALogP 4.95, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): CC(C)CNCc1ccc(-c2ccc(CN(CCCN3CCN(C)CC3)C(=O)CCC3CCCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: ANYUIMCSNFVYHX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3433 nM (pChEMBL 5.460000038146973)
Descriptors: MW 532.82, ALogP 6.04, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1
InChIKey: AOAJAGJXWRKYKA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 444.6, ALogP 4.99, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): Cc1ccc2nc3ccccc3c(NCCN3CCN(C)CC3)c2c1.Cl
InChIKey: CGFKJNKTTMMOMH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4257 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.47, ALogP 3.36, HBA 4, HBD 1, PSA 31.4, QED 0.74
Compound (SMILES): CN1CCN(CCNc2c3ccccc3nc3c2ccc2ccccc23)CC1.Cl
InChIKey: CNPJYMWXTDGDBC-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 370.5, ALogP 4.2, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(CNC3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIKey: AHHVDVPWXZLXKJ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5622 nM (pChEMBL 5.25)
Descriptors: MW 489.69, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc(C#N)cc4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: CHKJYRSOHKLOMP-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  84 nM (pChEMBL 7.076000213623047)
Descriptors: MW 538.57, ALogP 3.99, HBA 11, HBD 4, PSA 195.82, QED 0.2
Compound (SMILES): CN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIKey: AAIMDHDMLJFOFH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 485.7, ALogP 5.42, HBA 5, HBD 1, PSA 38.4, QED 0.4
Compound (SMILES): CN(C)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: CHYLCSMSIJOXHC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 393.32, ALogP 3.52, HBA 5, HBD 2, PSA 57.18, QED 0.67
Compound (SMILES): Cc1csc(-c2ncc(OC[C@@H](N)Cc3ccccc3)cc2-c2ccc3[nH]nc(C)c3c2)c1.O=C(O)C(F)(F)F
InChIKey: ABBNMXOSQVVVOC-BOXHHOBZSA-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  44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 454.6, ALogP 5.92, HBA 5, HBD 2, PSA 76.82, QED 0.32
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OC)c1OC
InChIKey: AIDJWZIOMBFHID-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): COc1cc2nc(N(C)C3CCN(Cc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: AQFADEYDCUFBHQ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4087 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.52, ALogP 3.33, HBA 7, HBD 1, PSA 76.74, QED 0.67
Compound (SMILES): CCCCNc1nc(NCCCC)c2c(C)c(Cc3ccccc3)c(NCCCC)nc2n1.Cl
InChIKey: CJCJFSCBOPGCMS-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 9568 nM (pChEMBL 5.019999980926514)
Descriptors: MW 448.66, ALogP 6.56, HBA 6, HBD 3, PSA 74.76, QED 0.24
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3c(=O)[nH]cnc3c2)cs1
InChIKey: ABWAWTYIAYGHDI-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4416 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.45, ALogP 1.18, HBA 7, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): Br.CCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: AQOMMSVWPAYRRF-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.44, ALogP 3.92, HBA 2, HBD 1, PSA 28.78, QED 0.79
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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.54, ALogP 3.95, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): COc1ccc2ncc(F)c(NC(=O)C3CCC(NCc4cc5c(F)cccc5[nH]4)CC3)c2n1.Cl
InChIKey: ACFTXNZNXXXQPE-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 465.5, ALogP 4.69, HBA 5, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)no1
InChIKey: AJYMHYCXEZLKAD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 278.31, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CN1CCCC1CCNCc1cccc(-c2cnc(N(C)C3CCCCC3)nc2)c1
InChIKey: AKBHGWUSDAKXAX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2097 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.61, ALogP 4.49, HBA 5, HBD 1, PSA 44.29, QED 0.65
Compound (SMILES): CS(=O)(=O)O.CSc1ccc2ccccc2c1CCNCCCCNCCc1c(SC)ccc2ccccc12
InChIKey: AREMJBFZAIBNQU-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6063 nM (pChEMBL 5.21999979019165)
Descriptors: MW 488.77, ALogP 7.18, HBA 4, HBD 2, PSA 24.06, QED 0.15
Compound (SMILES): Cc1ccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc2c1C
InChIKey: CJMPWCMYGBJXNR-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5007 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.43, ALogP 3.38, HBA 7, HBD 0, PSA 92.72, QED 0.51
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C
InChIKey: AKHLCKMEVWGDGL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: Ki = 10.94 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.51, ALogP 3.18, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: ARJNXKXXEDPEBF-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2062 nM (pChEMBL 5.690000057220459)
Descriptors: MW 334.47, ALogP 3.44, HBA 4, HBD 1, PSA 31.4, QED 0.72
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cc5c(F)cc(F)cc5[nH]4)CC3)c2n1
InChIKey: ARQWUQAVGLAQCL-QFIPXVFZSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.5, ALogP 3.33, HBA 6, HBD 3, PSA 103.37, QED 0.39
Compound (SMILES): Cl.NC(=O)c1ccccc1Nc1nc(Nc2cccc(N3CCN(CCO)CC3)c2)ncc1Cl
InChIKey: CKDLVWHFOUHUAJ-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  58 nM (pChEMBL 7.236999988555908)
Descriptors: MW 467.96, ALogP 2.83, HBA 8, HBD 4, PSA 119.64, QED 0.4