lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3K delta using ethylenediaminetetraacetic and PIP2 as a substrate incubated for 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110 beta in human A549 cell lysate preincubated with compound for 5 mins followed by [gamma-32p]-ATP addition measured after 20 mins by immunoprecipitation based liquid scintillation spectroscopic analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110 gamma in human A549 cell lysate preincubated with compound for 5 mins followed by [gamma-32p]-ATP addition measured after 20 mins by immunoprecipitation based liquid scintillation spectroscopic analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110 delta in human A549 cell lysate preincubated with compound for 5 mins followed by [gamma-32p]-ATP addition measured after 20 mins by immunoprecipitation based liquid scintillation spectroscopic analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.4, ALogP 3.53, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.4, ALogP 3.53, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 310.36, ALogP 2.79, HBA 6, HBD 3, PSA 79.3, QED 0.65
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of his-tagged human recombinant PIK3CD/PIK3R1 using substrate PI incubated for 1 hr by Adapta kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: PIK3CG/PIK3R1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma/p85alpha (unknown origin) assessed as reduction in PIP2 to PIP3 conversion by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): Cc1cc(NC(c2ccc(Cl)cc2)c2ccc3cccnc3c2O)no1
InChIKey: KHODOHYLNGOJEK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.82, ALogP 5.09, HBA 5, HBD 2, PSA 71.18, QED 0.53
Compound (SMILES): Cc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: KOJCDDIULZQJJT-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 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.96, ALogP 3.74, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)COc1ccc2ccccc2c1CCNCCCCNCCc1c(OCC(F)(F)F)ccc2ccccc12
InChIKey: KAWPCBFZQAXQOU-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 = 9728 nM (pChEMBL 5.010000228881836)
Descriptors: MW 592.62, ALogP 7.62, HBA 4, HBD 2, PSA 42.52, QED 0.11
Compound (SMILES): Cc1nc(C)c(C2CCC(c3ccc(Cl)cc3)CC2)c(O)c1Cl
InChIKey: KAXKBGORPSMNKI-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 = 5289 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.29, ALogP 6.15, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc(Oc2ccccc2)cc1
InChIKey: KBAPFMBPXXRZKD-NDEPHWFRSA-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 = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 513.68, ALogP 5.74, HBA 5, HBD 1, PSA 54.04, QED 0.33
Compound (SMILES): Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12
InChIKey: KUXGPKHPAUIQQQ-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 383.5, ALogP 1.56, HBA 8, HBD 2, PSA 77.91, QED 0.81
Compound (SMILES): Nc1nccc(-c2ccc3c(/C=C/c4ccccc4)cnc(N)c3c2)n1
InChIKey: JJWILIFLCHRBMY-VOTSOKGWSA-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 = 15307 nM (pChEMBL 4.820000171661377)
Descriptors: MW 339.4, ALogP 4.03, HBA 5, HBD 2, PSA 90.71, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCN(c4ccncc4)CC3)cn2)cc1F.O=C(O)C(F)(F)F
InChIKey: JJWJYWDBDCQOKJ-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 = 3126 nM (pChEMBL 5.5)
Descriptors: MW 391.45, ALogP 3.5, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: KVBQCJXMSFJOFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccco3)cc2)no1
InChIKey: JKFJOGRDVPVUMJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.27, ALogP 6.03, HBA 6, HBD 1, PSA 90.39, QED 0.39
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(CCc1ccccc1)C(=O)c1ccco1
InChIKey: KVRONVFSLVQHAC-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 436.58, ALogP 5.22, HBA 4, HBD 1, PSA 62.55, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3ccc(NC4CCC(O)CC4)nn23)cn1
InChIKey: KPKMGTIXQVVBHF-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  379 nM (pChEMBL 6.421000003814697)
Descriptors: MW 339.4, ALogP 2.52, HBA 7, HBD 2, PSA 84.57, QED 0.76
Compound (SMILES): COc1ccc(CCN2CCC(CN(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: JKRALBAWWDRRPL-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 418.59, ALogP 4.27, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Nc1ccnc(N2CCC(CCOc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)CC2)c1
InChIKey: KVYLHFXSOBMNBZ-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 = 5066 nM (pChEMBL 5.289999961853027)
Descriptors: MW 484.44, ALogP 5.94, HBA 5, HBD 1, PSA 64.27, QED 0.45
Compound (SMILES): COc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccnc(NCCC4CCCN4C)c3)ccc2c1.O=C(O)C(F)(F)F
InChIKey: JRPFQIZTAOAARA-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 = 13957 nM (pChEMBL 4.860000133514404)
Descriptors: MW 572.54, ALogP 8.17, HBA 5, HBD 2, PSA 66.07, QED 0.2
Compound (SMILES): Cl.OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: KQGJIKWDFWLCHO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.96, ALogP 4.66, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): Cc1cc(OCCCN2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1
InChIKey: JRXZXLRGUOCMDT-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 = 9215 nM (pChEMBL 5.039999961853027)
Descriptors: MW 600.04, ALogP 6.65, HBA 6, HBD 1, PSA 91.66, QED 0.2
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3nc2C(C)C)cc1
InChIKey: JSBOSQNHHOBMRZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as reduction in consumption of NADPH using DHF as substrate by fluorescence method
Measurement: IC50 = 382.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 310.36, ALogP 2.38, HBA 7, HBD 2, PSA 112.83, QED 0.76
Compound (SMILES): Cc1cc(Nc2nc(Nc3cccc(Cl)c3)nc3ccccc23)n[nH]1
InChIKey: JMMLYBACNATHAI-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  151 nM (pChEMBL 6.821000099182129)
Descriptors: MW 350.81, ALogP 4.8, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): COc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1
InChIKey: KRJOUGBAJCNBKK-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 319.37, ALogP 2.81, HBA 6, HBD 2, PSA 91.98, QED 0.61
Compound (SMILES): Cc1cc(F)ccc1-c1nc(Nc2ccncc2)c2ccn(C)c2n1
InChIKey: KXLKWKYGZSVTMV-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  40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 333.37, ALogP 4.22, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccc(Br)cc4Br)cc13)CCCC2
InChIKey: JMXNMDSRGXWJAQ-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 = 4978 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.16, ALogP 6.01, HBA 3, HBD 1, PSA 48.14, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1
InChIKey: JMZFMDJHYXOTSK-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  201 nM (pChEMBL 6.697000026702881)
Descriptors: MW 641.66, ALogP 5.93, HBA 10, HBD 2, PSA 140.47, QED 0.2
Compound (SMILES): C#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1
InChIKey: JTIYZOLSIUAEJU-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  181 nM (pChEMBL 6.742000102996826)
Descriptors: MW 461.59, ALogP 3.58, HBA 7, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3ccc(N4CCCC4)nn23)cc1OC.O=CO
InChIKey: KXUADPNRLLODAT-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  310 nM (pChEMBL 6.508999824523926)
Descriptors: MW 324.38, ALogP 3.01, HBA 6, HBD 0, PSA 51.89, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1
InChIKey: JTVHIQJYLQMKRA-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 261.41, ALogP 4.11, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CC(Oc1ccc(NC(=O)c2cccs2)cc1)C(=O)c1ccc(Cl)cc1
InChIKey: KYFSFPKFVYKTCB-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 385.87, ALogP 5.3, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc4ccccc4s3)cc12.O=C(O)C(F)(F)F
InChIKey: KYFUYWXHUDYBOV-BQAIUKQQSA-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  563 nM (pChEMBL 6.249000072479248)
Descriptors: MW 490.63, ALogP 6.76, HBA 5, HBD 2, PSA 76.82, QED 0.26
Compound (SMILES): CN1CCN(Cc2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1
InChIKey: JUEQVYIZHAIUAA-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  801 nM (pChEMBL 6.0960001945495605)
Descriptors: MW 466.59, ALogP 5.5, HBA 7, HBD 2, PSA 65.55, QED 0.36
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(=O)O)cc3)c2c1
InChIKey: JUEVEQFGSFHEFN-UHFFFAOYSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.82, ALogP 5.49, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): Cl.N=C(N)NN=Cc1c2ccccc2c(Cl)c2cc(Cl)ccc12
InChIKey: KTBIMQOXLRTPOJ-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 = 11071 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.21, ALogP 4.12, HBA 2, HBD 3, PSA 74.26, QED 0.29
Compound (SMILES): CN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc23)CC1
InChIKey: JIGGCYGJVLLBDQ-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 = 3715 nM (pChEMBL 5.429999828338623)
Descriptors: MW 490.52, ALogP 5.35, HBA 6, HBD 1, PSA 66.15, QED 0.53
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: KZNPJKROIAHLGZ-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  379 nM (pChEMBL 6.421000003814697)
Descriptors: MW 548.01, ALogP 4.78, HBA 10, HBD 4, PSA 172.03, QED 0.19
Compound (SMILES): Cc1cc(N2CCN(C3CCCCC3)CC2)nc2cccc(O)c12
InChIKey: KZNQZEDBPCRWRJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.46, ALogP 3.7, HBA 4, HBD 1, PSA 39.6, QED 0.91
Compound (SMILES): COc1ccc(Cn2ncc3c4c(N)nc(N)nc4ccc32)cc1OC
InChIKey: MHHUFJORPXSANW-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 = 314 nM (pChEMBL 6.5)
Descriptors: MW 350.38, ALogP 2.21, HBA 8, HBD 2, PSA 114.1, QED 0.58
Compound (SMILES): CC(C)NCc1ccc(OCc2cccc(COc3ccc(CNC(C)C)cc3I)c2)c(I)c1.Cl
InChIKey: MNWCUOZUKJPCQR-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 = 5589 nM (pChEMBL 5.25)
Descriptors: MW 684.4, ALogP 7.05, HBA 4, HBD 2, PSA 42.52, QED 0.2
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N(C)CCc3ccc(OC)c(OC)c3)c(F)cc2c1=O
InChIKey: MHYOLZRPLFWQHQ-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 456.51, ALogP 4.03, HBA 7, HBD 0, PSA 70, QED 0.45
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(OC)c(O)cc1Cl)NCC2
InChIKey: MIOCKRHUPUDHKN-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 377.87, ALogP 4.09, HBA 5, HBD 2, PSA 59.95, QED 0.79
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cc(C)ccc5s4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: LVCWXUFXLUNELM-SNYZSRNZSA-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 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.63, ALogP 5.05, HBA 6, HBD 2, PSA 57.62, QED 0.4
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: LVLNIGYBEQQXBP-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 4.59, HBA 6, HBD 2, PSA 72.21, QED 0.53
Compound (SMILES): O=c1nc(C=Cc2ccc(Br)cc2)oc2ccccc12
InChIKey: MIWSMVFRSRGVDM-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 328.17, ALogP 4.12, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): c1ccc(Oc2ccc(Nc3ccnc4cc(-c5ccc(CNCCN6CCOCC6)o5)ccc34)cc2)cc1
InChIKey: LBTUEHMXNFJWHL-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  435 nM (pChEMBL 6.361999988555908)
Descriptors: MW 520.63, ALogP 6.45, HBA 7, HBD 2, PSA 71.79, QED 0.21
Compound (SMILES): CCCOc1cc2c(cc1OCCC)C(C=Cc1ccc(Cl)cc1Cl)=NC(C)C2.Cl
InChIKey: LWCDVZJDTZEVET-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.39, ALogP 7.02, HBA 3, HBD 0, PSA 30.82, QED 0.45
Compound (SMILES): CC(C)Cn1c(N)cc(=O)n(C)c1=O
InChIKey: LWFXPSLZADQSSL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 197.24, ALogP -0.21, HBA 5, HBD 1, PSA 70.02, QED 0.71
Compound (SMILES): O=C(COc1ccccc1)Nn1cnc2ccccc21
InChIKey: MCTBXFJSGXTMMQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCCN4CCN(c5ccccc5F)CC4)cc23)c1
InChIKey: LCUDPYILJFKBKX-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 493.61, ALogP 4, HBA 7, HBD 1, PSA 62.63, QED 0.42
Compound (SMILES): CCOc1cc(-c2nnc3[nH]c(=O)n(C)c(=O)c3n2)ccc1OC(C)C
InChIKey: MDFPIOLALPQXNH-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.37, ALogP 1.26, HBA 8, HBD 1, PSA 111.99, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccncc2)cc1
InChIKey: LDFWEYVSIXIDAD-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 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CCCN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: MKKSZEUBFZKMQM-CSKARUKUSA-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 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 524.54, ALogP 7.39, HBA 2, HBD 1, PSA 39.34, QED 0.33
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21
InChIKey: LDKDGDIWEUUXSH-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 430.54, ALogP 6.42, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): COc1cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc(OC)c1OC
InChIKey: MDRZBFNKPZFCGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.46, ALogP 3.01, HBA 6, HBD 1, PSA 62.85, QED 0.73
Compound (SMILES): CCCCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3
InChIKey: MEBZGLZNIWIHGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.39, ALogP 3.22, HBA 4, HBD 1, PSA 53.68, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1
InChIKey: MEDFKFHQIXAAGU-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 319.36, ALogP 3.47, HBA 4, HBD 1, PSA 67.05, QED 0.8
Compound (SMILES): CC(C)(CNC(=O)[C@H]1CCCN1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: LDWSLDBWPAWSQH-UNTBIKODSA-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  179 nM (pChEMBL 6.747000217437744)
Descriptors: MW 439.95, ALogP 3.64, HBA 5, HBD 4, PSA 102.93, QED 0.47
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4ccco4)ccc3c(N)c2c1
InChIKey: MLGSBPBWNMEMFB-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 347.37, ALogP 4.21, HBA 5, HBD 2, PSA 90.38, QED 0.54
Compound (SMILES): CCCN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: MEMXTTZWRJOEIN-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 = 4048 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.55, ALogP 4.61, HBA 4, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): CCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: MERKNHZUJWLORD-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 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.49, ALogP 3.83, HBA 4, HBD 1, PSA 31.4, QED 0.54
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: MEUVBYOWCXHDLY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(CC5CCCO5)cnc4c3)cc2)c1
InChIKey: LSBXZKKKSBFPTB-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 = 6959 nM (pChEMBL 5.159999847412109)
Descriptors: MW 482.58, ALogP 4.56, HBA 6, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@H](O)CN3CCC(NCc4ccc5c(c4C)OCCO5)CC3)c2n1.Cl
InChIKey: LYOOXKBOHWHVCZ-VZYDHVRKSA-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 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.57, ALogP 3.01, HBA 8, HBD 2, PSA 88.97, QED 0.55
Compound (SMILES): N#Cc1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12
InChIKey: MLRFWAUKRGIPTK-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 331.35, ALogP 3.42, HBA 5, HBD 1, PSA 80.52, QED 0.62
Compound (SMILES): Cc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2O)o1
InChIKey: MFSXUZSBFVWAKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.4, ALogP 3.76, HBA 7, HBD 1, PSA 85.45, QED 0.42
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1F
InChIKey: MGAJFDXBBJDXDR-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 = 3609 nM (pChEMBL 5.440000057220459)
Descriptors: MW 665.72, ALogP 7.98, HBA 8, HBD 2, PSA 96.68, QED 0.12
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(-c3ccnc(N)n3)c(-c3ccc(Cl)c(O)c3)o2)cc1
InChIKey: MMWDAIWECGYLGW-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  684 nM (pChEMBL 6.164999961853027)
Descriptors: MW 450.93, ALogP 4.95, HBA 7, HBD 2, PSA 97.64, QED 0.41
Compound (SMILES): COc1cc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)c2cc1OC.Cl
InChIKey: MMYWCOYIFMCIMW-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 = 2969 nM (pChEMBL 5.53000020980835)
Descriptors: MW 400.48, ALogP 5.75, HBA 6, HBD 2, PSA 68.3, QED 0.43
Compound (SMILES): Nc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: MTXGSGLDYXIXFF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA incubated for 30 mins by agarose gel electrophoresis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.49, ALogP 5.6, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: LOQNUBSFUPCIAL-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 391.49, ALogP 4.52, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): COc1ccc(CCNc2nc(SCc3ccccc3Cl)nc3ccccc23)cc1OC
InChIKey: MPAPBHTZQHWCDR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.01, ALogP 6.25, HBA 6, HBD 1, PSA 56.27, QED 0.23
Compound (SMILES): CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LJOQGZACKSYWCH-WZBLMQSHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: MPEZJSYGXVVBLY-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 343.39, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): CC1CN(C(=O)c2sc3ccccc3c2Cl)CC(C)O1
InChIKey: LJXMGMZOYDGWON-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 309.82, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NC2CCCCC2)cc1
InChIKey: LKAMDZUYTXTHDM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.42, ALogP 4.35, HBA 5, HBD 1, PSA 63.59, QED 0.77
Compound (SMILES): COc1ccc(CNCC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1.Cl
InChIKey: LQXLMLRXDMNVHR-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  186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 462.98, ALogP 5.57, HBA 5, HBD 3, PSA 83.06, QED 0.32
Compound (SMILES): CN1CCN(CCCNCc2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1
InChIKey: MVXFDLSQEPNUTP-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  261 nM (pChEMBL 6.583000183105469)
Descriptors: MW 523.69, ALogP 5.48, HBA 8, HBD 3, PSA 77.58, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cn1
InChIKey: MPUUTGILUJDKKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.42, ALogP 2.8, HBA 6, HBD 1, PSA 95.17, QED 0.77
Compound (SMILES): COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIKey: LRHYVKQRVLNDPQ-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 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.56, ALogP 3.68, HBA 7, HBD 1, PSA 79.64, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCN(c4ccncc4)CC3)cc2)cc1F.O=C(O)C(F)(F)F
InChIKey: LRLFYACOESQOBJ-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 = 3337 nM (pChEMBL 5.480000019073486)
Descriptors: MW 390.46, ALogP 4.11, HBA 4, HBD 1, PSA 48.47, QED 0.73