lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by cell based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by cell based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R-mediated proliferation of mouse NIH/3T3 cells after 48 hrs by MTT assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of insulin receptor-mediated proliferation of mouse NIH/3T3 cells after 48 hrs by MTT assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15270 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): CC1(C)CCC(=Cc2ccc(Cl)cc2)CC1(O)Cn1ccnc1
InChIKey: DMYSWZSVMPWRKX-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.86, ALogP 4.56, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: DMZUSCNWIIQENO-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 408.93, ALogP 4.59, HBA 4, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): c1cncc(Oc2ccc(Nc3ccnc4cc(-c5cccc(CNCCN6CCOCC6)c5)ccc34)cc2)c1
InChIKey: ATZFFRWWKOWAGH-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  705 nM (pChEMBL 6.1519999504089355)
Descriptors: MW 531.66, ALogP 6.25, HBA 7, HBD 2, PSA 71.54, QED 0.21
Compound (SMILES): CCCC(N)C(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2Oc2ccccc2-4)C1.Cl
InChIKey: COVSIDFKMPYBEQ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4891 nM (pChEMBL 5.309999942779541)
Descriptors: MW 495.51, ALogP 2.34, HBA 8, HBD 4, PSA 152.91, QED 0.3
Compound (SMILES): O=C(NCCN1CCC(c2ccncc2)CC1)c1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: DNFFEPBRCVRCNW-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  135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 585.71, ALogP 6.76, HBA 8, HBD 3, PSA 104.3, QED 0.16
Compound (SMILES): CCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1
InChIKey: AUIQVDGWXRAVOO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.45, ALogP 3.93, HBA 6, HBD 0, PSA 43.07, QED 0.73
Compound (SMILES): CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: AUPFODUFUNPAOB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 226.32, ALogP 3.28, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): Fc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: CPLNBRLGQDLEKP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.71, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NCc1cc(Cc2ccccc2)ccc1O
InChIKey: CPNKFVYTKCVGFT-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 420.51, ALogP 6.71, HBA 4, HBD 2, PSA 58.29, QED 0.32
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NC2CCCC2)cc1OCC(=O)NC1CCCCC1
InChIKey: CUVVFMKRBFEJHR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.98, ALogP 3.7, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CCC(O)c1ccc(Br)cc1NC(=O)c1cccc(Cl)c1
InChIKey: CUWSCNYUVZAUCL-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 368.66, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Oc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: DOCRZTZPMVOAGN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 342.4, ALogP 4.69, HBA 5, HBD 3, PSA 70.07, QED 0.46
Compound (SMILES): CCc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: AVALUCMACXKKKU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.43, ALogP 3.32, HBA 7, HBD 0, PSA 92.72, QED 0.5
Compound (SMILES): Cc1nc(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)no1.Cl
InChIKey: AVPSDCWQIXZHPV-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  191 nM (pChEMBL 6.718999862670898)
Descriptors: MW 385.45, ALogP 5.46, HBA 7, HBD 1, PSA 76.73, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: DOSGOOUMYPMSHG-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.25, ALogP 4.26, HBA 3, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): Cl.O=C(Nc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DOTUODMQMJHCKW-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 9742 nM (pChEMBL 5.010000228881836)
Descriptors: MW 376.89, ALogP 4.95, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F
InChIKey: DOUDKMZKAZEPCZ-PFEQFJNWSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.43, ALogP 2.53, HBA 6, HBD 4, PSA 94.73, QED 0.58
Compound (SMILES): Cl.Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl
InChIKey: CVXQIHMFOZYTPG-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  975 nM (pChEMBL 6.011000156402588)
Descriptors: MW 347.81, ALogP 5.16, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCNCCCN3CCOCC3)c21.O=C(O)C(F)(F)F
InChIKey: CVXQNVUOESIKIH-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  42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 506.61, ALogP 2.83, HBA 11, HBD 2, PSA 129.38, QED 0.28
Compound (SMILES): CN1CCCN(Cc2cccc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIKey: AWIQEZTWXXLIOL-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 7632 nM (pChEMBL 5.119999885559082)
Descriptors: MW 433.98, ALogP 5.4, HBA 3, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): Br.CC(C)(C)c1ccccc1OCCCON1C(=N)N=C(N)NC1(C)C
InChIKey: CQZDPXVSAWSMAA-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 8291 nM (pChEMBL 5.079999923706055)
Descriptors: MW 347.46, ALogP 2.58, HBA 5, HBD 3, PSA 95.96, QED 0.69
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCC2CCN(Cc3ccc(O)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: CRCGEBUBUNIAKP-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 388.53, ALogP 3.2, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): COc1ccc(CCNCCCCCCNCCc2ccc(-c3ccccc3)cc2)cc1OC.Cl
InChIKey: CWOUKPLWLHEVMU-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3386 nM (pChEMBL 5.46999979019165)
Descriptors: MW 460.66, ALogP 5.9, HBA 4, HBD 2, PSA 42.52, QED 0.26
Compound (SMILES): CCCCNc1cc(C)nc(NCc2ccccc2)n1
InChIKey: DPOXNTYFLHVMNX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.38, ALogP 3.61, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): O=C(NC1CCN(CCN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CRCZATXWUOULPT-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 574.69, ALogP 6.93, HBA 3, HBD 2, PSA 51.37, QED 0.25
Compound (SMILES): CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1.Cl
InChIKey: CWQOZNHUARMOAD-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.56, ALogP 3.67, HBA 7, HBD 3, PSA 116.32, QED 0.48
Compound (SMILES): OC1CCC(Nc2ccc3ncc(-c4ccc(Cl)cc4)n3n2)CC1
InChIKey: AXFWKKMVPHEPDF-UHFFFAOYSA-N
Target: Protein kinase 7 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q7YTF7
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK7.   (Class of assay: confirmatory) 
Measurement: IC50  438 nM (pChEMBL 6.359000205993652)
Descriptors: MW 342.83, ALogP 3.77, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): CN1CCC(NC(=O)c2cccc(Nc3cc(Nc4cccc(Br)c4)ncn3)c2)CC1
InChIKey: DEHZTYPWDZBYNC-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 481.4, ALogP 4.55, HBA 6, HBD 3, PSA 82.18, QED 0.48
Compound (SMILES): COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC
InChIKey: DXTQMJCEDQUJSJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.35, ALogP 3.09, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): COc1ccc2cc(CNCCCCCCNCc3ccc4cc(OC)ccc4c3)ccc2c1.CS(=O)(=O)O
InChIKey: FEZYBTAEUCVVDL-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3607 nM (pChEMBL 5.440000057220459)
Descriptors: MW 456.63, ALogP 6.45, HBA 4, HBD 2, PSA 42.52, QED 0.23
Compound (SMILES): COCCNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: DSIQFIHYYDCOLI-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 367.28, ALogP 3.7, HBA 4, HBD 2, PSA 46.42, QED 0.63
Compound (SMILES): CNCCCNc1ccnc2cc(Cl)ccc12
InChIKey: DSQFFQFYQVGMPS-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 249.75, ALogP 2.91, HBA 3, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIKey: DYSVLVHLRSMYFF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.57, ALogP 1.86, HBA 8, HBD 1, PSA 103.93, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIKey: DTIOIVMYVABWOA-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 426.52, ALogP 4.39, HBA 6, HBD 2, PSA 96.74, QED 0.35
Compound (SMILES): CCCNc1nc(Nc2ccccc2C)nc2ccccc12
InChIKey: FHMBYIIWVGHHRU-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 7787 nM (pChEMBL 5.110000133514404)
Descriptors: MW 292.39, ALogP 4.5, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1)c1cccc(Br)c1
InChIKey: DALJFINQIRVMMQ-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 442.32, ALogP 6.4, HBA 2, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): CCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c(C)n1
InChIKey: FIHSTCWFBDOULE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.57, ALogP 4.61, HBA 5, HBD 2, PSA 78.84, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccccc2)cn2c1[nH]c(=O)c1ccccc12
InChIKey: DBKOTQQQUHAZOB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 60 mins by colorimetric assay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 285.31, ALogP 3.32, HBA 3, HBD 1, PSA 61.06, QED 0.58
Compound (SMILES): COc1ccc(Br)cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(c1ccccc1)C2
InChIKey: DBMWJGNXJQSAFH-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 510.43, ALogP 7.68, HBA 3, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): O=C(NCCN1CCC(c2ccncc2)CC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIKey: FBNCGOSCVOPMLW-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  220 nM (pChEMBL 6.6579999923706055)
Descriptors: MW 585.71, ALogP 6.76, HBA 8, HBD 3, PSA 104.3, QED 0.16
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(-c3ccc(Cl)c(O)c3)c(-c3ccnc(N)n3)o2)cc1
InChIKey: DBWCXLNNIVSHLQ-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  168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 450.93, ALogP 4.95, HBA 7, HBD 2, PSA 97.64, QED 0.41
Compound (SMILES): CCC(CSC1CCCCC1)N(C)CCN(C)C(CC)CSC1CCCCC1.Cl
InChIKey: DUVNXKIUOQRPRI-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 7648 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.8, ALogP 6.54, HBA 4, HBD 0, PSA 6.48, QED 0.33
Compound (SMILES): Cc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1
InChIKey: FJQVFCYIXXVYOA-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.37, ALogP 3.11, HBA 5, HBD 2, PSA 82.75, QED 0.6
Compound (SMILES): Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1.Cl
InChIKey: DCPMQMOBRFBDQU-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.53, ALogP 2.99, HBA 8, HBD 3, PSA 123.2, QED 0.53
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)o1.Cl
InChIKey: DCPZWIVIBBJNTC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 563.08, ALogP 6, HBA 8, HBD 2, PSA 106.35, QED 0.19
Compound (SMILES): CC(C)(CN)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1
InChIKey: DCTLEVDGGICUNO-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  7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 358.83, ALogP 2.71, HBA 6, HBD 4, PSA 126.73, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIKey: FCLDOLAQOJSJQS-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 571.68, ALogP 7.18, HBA 3, HBD 0, PSA 54.45, QED 0.21
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: DVXXNAVZPFVCHP-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 383.67, ALogP 4.94, HBA 3, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): CCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCC)ccc2ccccc12.CS(=O)(=O)O
InChIKey: FKMNEJNEVPJIAG-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 484.68, ALogP 6.54, HBA 4, HBD 2, PSA 42.52, QED 0.19
Compound (SMILES): CCOc1ccc(Nc2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: DEGSOOYBAVYDEO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.33, ALogP 3.35, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCO2
InChIKey: FWMWXQUQHRKWNI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.89, ALogP 4.32, HBA 7, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): Nc1ncc(-c2cccc(F)c2)cc1-c1nc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: GPYNBYOCAQCYEE-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  206 nM (pChEMBL 6.685999870300293)
Descriptors: MW 322.32, ALogP 4.15, HBA 3, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccco1
InChIKey: DKTHQTYDYXDXIK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.49, ALogP 3.71, HBA 5, HBD 1, PSA 84.55, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12.Cl
InChIKey: FRNFXNPOJTVGPU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.54, ALogP 4.88, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1
InChIKey: DEVQJKOEOQDSFY-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  144 nM (pChEMBL 6.8420000076293945)
Descriptors: MW 576.57, ALogP 6.09, HBA 8, HBD 3, PSA 126.2, QED 0.21
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N3CCOCC3)c12
InChIKey: FXJSXXVLIKSSET-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C2CCNCC2)cc1C.Cl
InChIKey: FXKYHBQTBXFPSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.38, ALogP 5.52, HBA 4, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): CC(C)Oc1ccc2ccccc2c1CNCCCCCCNCc1c(OC(C)C)ccc2ccccc12.CS(=O)(=O)O
InChIKey: DFMKGEVZRXMAIM-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 512.74, ALogP 8.01, HBA 4, HBD 2, PSA 42.52, QED 0.16
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1)c1ccnc(NCCN2CCOCC2)n1.O=C(O)C(F)(F)F
InChIKey: DLLPJKQUOPGJQH-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2867 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.6, ALogP 3.92, HBA 9, HBD 3, PSA 120.68, QED 0.43
Compound (SMILES): CC(=NNC(S)=NCCc1ccccc1)c1ccccn1
InChIKey: FXUCEMBJWUSEDC-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 10662 nM (pChEMBL 4.96999979019165)
Descriptors: MW 298.41, ALogP 2.92, HBA 3, HBD 2, PSA 49.64, QED 0.39
Compound (SMILES): CC(C)(CN)c1nc(-c2ccc(Br)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: DLVGEJMTBDDXCJ-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  19 nM (pChEMBL 7.7210001945495605)
Descriptors: MW 387.28, ALogP 3.84, HBA 4, HBD 3, PSA 87.82, QED 0.63
Compound (SMILES): O=C(CCC1CCCCC1=O)c1ccccc1
InChIKey: DLXLLGBRYIRLPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.31, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): COc1ccccc1-c1cccc(CNC2CCN(CC3Cn4c(=O)ccc5ccc(F)c3c54)CC2)c1.O=C(O)C(F)(F)F
InChIKey: FSLDQTPMRARNLB-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4497 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.61, ALogP 5.17, HBA 5, HBD 1, PSA 46.5, QED 0.38
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1
InChIKey: GKWYFHWVBFWSJS-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 429.41, ALogP 3.56, HBA 7, HBD 1, PSA 105.21, QED 0.5
Compound (SMILES): Cc1cccc2[nH]c(-c3cc(-c4cn[nH]c4)cnc3N)nc12
InChIKey: GLDUBSWQFPLLLX-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  296 nM (pChEMBL 6.5289998054504395)
Descriptors: MW 290.33, ALogP 2.91, HBA 4, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)c(O)c1
InChIKey: FNGPGEHLNKUIHA-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 393.4, ALogP 4.51, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CC1CCCN1Cc1cccc(-c2ccc(C(=O)NCCOc3ccccc3)s2)c1.O=C(O)C(F)(F)F
InChIKey: FSSJAKFFCUAHPE-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.58, ALogP 5.21, HBA 4, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NCC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1OCCN(C(C)C)C(C)C.Cl
InChIKey: FSYQIAVXENTVNO-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  387 nM (pChEMBL 6.4120001792907715)
Descriptors: MW 620.19, ALogP 6.71, HBA 7, HBD 3, PSA 112.6, QED 0.15
Compound (SMILES): Br.Cc1ccnc(Nc2nc(-c3ccccn3)cs2)c1
InChIKey: FTEZCDZPGCJGHW-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FTJWLLBKZHBSLU-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 316.39, ALogP 1.74, HBA 6, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): Cc1cc(C=C2SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: DHRLFEJASBKCIX-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 476.05, ALogP 7.29, HBA 4, HBD 0, PSA 37.6, QED 0.37
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: FTNSRSTZEPZAOA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.26, ALogP 4.71, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): COc1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O.O=C(O)C(=O)O
InChIKey: GMQNTFRZEHGAOQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.51, ALogP 4.31, HBA 4, HBD 1, PSA 35.94, QED 0.68