lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Oc1ccccc1CNCC12CC3CC(CC(C3)C1)C2
InChIKey: IOOTWDYHCUBPTO-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 271.4, ALogP 3.7, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): CCC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1
InChIKey: ICKUJBPPTAGAHH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.23, ALogP 4.32, HBA 3, HBD 2, PSA 62.22, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccc(Cl)cc1Cl
InChIKey: IYLHACLYXXXIOJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): COc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1OC
InChIKey: IYTUWYOBMXKSBS-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.77, ALogP 3.66, HBA 6, HBD 1, PSA 86.48, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cccs1
InChIKey: IYYXLBPJIUPROM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.48, ALogP 5.79, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2C)cc1
InChIKey: IZBVFEBRVULVNU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 420.49, ALogP 3.68, HBA 6, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2C1c1ccc(OC)cc1
InChIKey: HNTLASMDVDSBKJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 484.96, ALogP 3.17, HBA 8, HBD 1, PSA 90.12, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2C1c1ccc(OC)c2ccccc12
InChIKey: HURFFFRCSHQNDT-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.58, ALogP 3.67, HBA 8, HBD 1, PSA 90.12, QED 0.42
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)Nc2cc(C)ccc2C)c(OC)c1
InChIKey: JAKRPPRRAOYEHH-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 397.5, ALogP 4.24, HBA 6, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccccc2)c2ccccc21
InChIKey: JCQXDZORMHGERU-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.44, ALogP 5.94, HBA 3, HBD 1, PSA 32.59, QED 0.59
Compound (SMILES): OC(CNC1CCCCC1)Cn1c2ccc(I)cc2c2cc(I)ccc21
InChIKey: JWFSARIOZVATFH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 574.24, ALogP 5.29, HBA 3, HBD 2, PSA 37.19, QED 0.41
Compound (SMILES): COc1cccc(O)c1CN1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIKey: JDDWQQMMYFXZHN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 384.5, ALogP 4.03, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human His-tagged PI3K p110gamma after 2 hrs by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCN3CCOCC3)sc21
InChIKey: HBHDWNFOLVSQNA-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 404.92, ALogP 3.02, HBA 6, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): Cc1nc2ccc(-c3nc4cc(N)ccc4[nH]3)cc2[nH]1
InChIKey: IKRLPAYIOFBMEW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 3, PSA 83.38, QED 0.46
Compound (SMILES): Cl.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1
InChIKey: ILLOLNMUIJJFKF-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.39, ALogP 3.9, HBA 5, HBD 2, PSA 57.18, QED 0.61
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.4, ALogP 3.53, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CCC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1
InChIKey: ICKUJBPPTAGAHH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.23, ALogP 4.32, HBA 3, HBD 2, PSA 62.22, QED 0.81
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cccs1
InChIKey: IYYXLBPJIUPROM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69510 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 362.48, ALogP 5.79, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human His-tagged PI3K p110alpha H1047R mutant after 2 hrs by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCN3CCOCC3)sc21
InChIKey: HBHDWNFOLVSQNA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.92, ALogP 3.02, HBA 6, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): Cc1nc2ccc(-c3nc4cc(N)ccc4[nH]3)cc2[nH]1
InChIKey: IKRLPAYIOFBMEW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 3, PSA 83.38, QED 0.46
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 340.4, ALogP 3.53, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): Cc1nc2ccc(-c3nc4cc(N)ccc4[nH]3)cc2[nH]1
InChIKey: IKRLPAYIOFBMEW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 3, PSA 83.38, QED 0.46
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated 1 hr in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.4, ALogP 3.53, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Ser473 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): Cc1nc2ccc(-c3nc4cc(N)ccc4[nH]3)cc2[nH]1
InChIKey: IKRLPAYIOFBMEW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 3, PSA 83.38, QED 0.46
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated 1 hr in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 340.4, ALogP 3.53, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Thr308 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): Cc1nc2ccc(-c3nc4cc(N)ccc4[nH]3)cc2[nH]1
InChIKey: IKRLPAYIOFBMEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 3, PSA 83.38, QED 0.46
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human calpain 1 using (DABCYL)-TPLKSPPPSPR-(EDANS) as substrate incubated for 30 mins in presence of calcium ions and GSH and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.4, ALogP 3.53, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-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 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 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: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): Cc1nc2ccc(-c3nc4cc(N)ccc4[nH]3)cc2[nH]1
InChIKey: IKRLPAYIOFBMEW-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  54020 nM (pChEMBL 4.267000198364258)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 3, PSA 83.38, QED 0.46
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 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: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of human PI3KC2alpha by non-radiometric ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): Cc1nc2ccc(-c3nc4cc(N)ccc4[nH]3)cc2[nH]1
InChIKey: IKRLPAYIOFBMEW-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 3, PSA 83.38, QED 0.46
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by non-radiometric ADP-Glo assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
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): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-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 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-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 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
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-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence 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: O00329
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: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human recombinant Vps34 using substrate PI incubated for 1 hr by Adapta kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: O00329
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
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 PI3Kbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
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: P42336
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type PI3Kalpha (unknown origin) after 40 mins by kinase-Glo reagent based luminescence 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) after 40 mins by kinase-Glo reagent based luminescence assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
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: P27986
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: P42336
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: P42336
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): 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-gamma (unknown origin) after 40 mins by Kinase-Glo assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
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-delta (unknown origin) after 40 mins by Kinase-Glo assay
Measurement: EC50 = 10 nM (pChEMBL 8)
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 human PI3Kalpha by TR-FRET based Adapta 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by TR-FRET based Adapta 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Affinity Biochemical interaction (HTRF-based inhibition assay) EUB0000656a PIK3CA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Affinity Biochemical interaction (HTRF-based inhibition assay) EUB0000656a PIK3CB
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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: Affinity Biochemical interaction (HTRF-based inhibition assay) EUB0000656a PIK3CG
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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: Affinity Biochemical interaction (HTRF-based inhibition assay) EUB0000656a PIK3CD
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: Selectivity interaction (Radioactive kinase assay (using A549 cells)) EUB0000656a PIK3CA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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 N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
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 N-terminal 6xHis-tagged recombinant, full length human PI3Kbeta by ADP-Glo assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 human PI3Kgamma expressed in baculovirus infected Sf21 insect cells by ADP-Glo assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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 N-terminal 6xHis-tagged recombinant full-length human PI3Kdelta expressed in baculovirus infected Sf21 insect cells by ADP-Glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 PI3Kgamma (unknown origin)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110 delta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64