lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1
InChIKey: JJYBHBGFJJKWKO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.41, ALogP 3.86, HBA 6, HBD 1, PSA 95.98, QED 0.51
Compound (SMILES): CC(=NNC(S)=Nc1ccccc1Cl)c1ccccn1
InChIKey: DIAIPLSVPPGTLG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 304.81, ALogP 3.67, HBA 3, HBD 2, PSA 49.64, QED 0.39
Compound (SMILES): CCC(C)Oc1ccc2nc(N)nc(N)c2c1Cl
InChIKey: IAQKYTVDDSJROV-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 = 4988 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.73, ALogP 2.62, HBA 5, HBD 2, PSA 87.05, QED 0.89
Compound (SMILES): N=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CCCCC1
InChIKey: LEKJIUIIENTICB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.63, HBA 2, HBD 2, PSA 56.19, QED 0.9
Compound (SMILES): CCN(CC)CCCC(C)Nc1c(-c2ccc(Br)cc2)cnc2ccccc12
InChIKey: UJFNYFYGEZKWLN-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 = 4444 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.43, ALogP 6.59, HBA 3, HBD 1, PSA 28.16, QED 0.41
Compound (SMILES): CCCn1cnc2cc(C(=O)Nc3ccc(-c4cccc(CN(C)C)c4)cc3)ccc2c1=O
InChIKey: JKNIVXLBFRYSKJ-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 = 13325 nM (pChEMBL 4.880000114440918)
Descriptors: MW 440.55, ALogP 4.79, HBA 5, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1
InChIKey: GWIPCEOWCIIIRZ-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 = 4096 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.66, ALogP 3.98, HBA 4, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): CCOc1cc(Cl)c(C(C)NC(=O)c2ccccc2)cc1OCC
InChIKey: LAXUZBKJDUGZGQ-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 347.84, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: BGBCRYMRFYPGIJ-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 = 3058 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.85, ALogP 3.72, HBA 7, HBD 0, PSA 92.72, QED 0.49
Compound (SMILES): Cc1ccc(-n2cc(CNCC3CCN(CCO)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: BVORMTXTNBXTKS-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 = 5768 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.55, ALogP 3.78, HBA 5, HBD 2, PSA 53.32, QED 0.58
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1
InChIKey: ASKCBXWBXOEPCF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 362.48, ALogP 4.05, HBA 5, HBD 1, PSA 40.63, QED 0.76
Compound (SMILES): O=C(NC1CCCC1)c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: HTVRCTNPJQRBFZ-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 445.53, ALogP 5.14, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CC(Cc1ccc(COc2ccc(CC(CO)NCCc3cccc(Cl)c3)cc2)cc1)NCCc1cccc(Cl)c1.Cl
InChIKey: UCKYJILXRGAYAH-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 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 591.62, ALogP 7.07, HBA 4, HBD 3, PSA 53.52, QED 0.13
Compound (SMILES): CC(C)Oc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)s3)cc1F)CCN(C)CC2.Cl
InChIKey: OEOLVOVPMXJFIA-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 = 7567 nM (pChEMBL 5.119999885559082)
Descriptors: MW 509.07, ALogP 5.83, HBA 5, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): Cc1occc1C(=O)Nc1nc(-c2ccccn2)nc2ccsc12
InChIKey: UPKIGBMYVJKTHD-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 = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.38, ALogP 3.91, HBA 6, HBD 1, PSA 80.91, QED 0.61
Compound (SMILES): Cn1ncc2ccc(Nc3nccc(-c4ccc5c(c4)c(N)nn5C)n3)cc21
InChIKey: VORLETARIHEPRV-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 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 370.42, ALogP 3.24, HBA 8, HBD 2, PSA 99.47, QED 0.51
Compound (SMILES): Cc1nnc2c(NC(=O)NC(C)C)cc3cc(-c4ccc(CN5CCCCC5)cc4)ccc3n12
InChIKey: VXDPWOJLAGPNPK-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 456.59, ALogP 5.37, HBA 5, HBD 2, PSA 74.56, QED 0.42
Compound (SMILES): CCC(CN1C(=N)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1
InChIKey: PSNGTIQWNUJCAN-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 after 60 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.5, ALogP 4.49, HBA 2, HBD 2, PSA 56.19, QED 0.66
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: XBSGWVTXAJRWKB-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 566.77, ALogP 4, HBA 6, HBD 3, PSA 103.67, QED 0.34
Compound (SMILES): CCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12
InChIKey: VLKINHYSSJUMMG-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 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 306.41, ALogP 4.44, HBA 4, HBD 1, PSA 53.12, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)N3CCc4cc(Cl)c(N5CCN(C)CC5)cc43)cc2)ccc1C#N
InChIKey: XDAOATPVXSNOSV-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 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 486.02, ALogP 5.53, HBA 4, HBD 1, PSA 62.61, QED 0.53
Compound (SMILES): Cl.N[C@@H](CCNC1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccc(F)c(F)c1
InChIKey: XEBRCBLTUHLDNN-LMOVPXPDSA-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 = 3022 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.46, ALogP 4.5, HBA 3, HBD 2, PSA 41.29, QED 0.64
Compound (SMILES): Cc1c(CNCCCNc2nc3ccccc3[nH]2)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: MTLXVFPJFDKVOT-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 = 4895 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.33, ALogP 5.25, HBA 3, HBD 4, PSA 68.53, QED 0.32
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: AJTRJQIZPALDQC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.49, ALogP 4.7, HBA 2, HBD 1, PSA 28.78, QED 0.71
Compound (SMILES): CC(CO)(CO)NCc1cc2ccc3ccsc3c2c2ccccc12.CS(=O)(=O)O
InChIKey: IJOUOKRFCOUIIS-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 = 3403 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.47, ALogP 4.04, HBA 4, HBD 3, PSA 52.49, QED 0.48
Compound (SMILES): c1ccc(CSC2=NNC(c3ccccn3)S2)cc1
InChIKey: IQZPEFTWPLGMGB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 12420 nM (pChEMBL 4.909999847412109)
Descriptors: MW 287.41, ALogP 3.62, HBA 5, HBD 1, PSA 37.28, QED 0.94
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
InChIKey: QCGAHSHQTXYFSB-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 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 432.92, ALogP 3.71, HBA 6, HBD 2, PSA 74.56, QED 0.51
Compound (SMILES): COc1ccc(CNC2Cc3ccccc3C2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: QCQKJUNDWVMEFS-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 = 5693 nM (pChEMBL 5.25)
Descriptors: MW 523.67, ALogP 4.13, HBA 5, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc(NCC(O)CNc2cc(OC)c3ccccc3n2)nc2ccccc12
InChIKey: MZKLUKXVYOGJTF-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 = 5013 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.47, ALogP 3.69, HBA 7, HBD 3, PSA 88.53, QED 0.41
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(C5CCCCC5)cnc4c3)cc2)c1
InChIKey: RCXKMZSCFFOGCY-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 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.61, ALogP 5.88, HBA 5, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): CCCCCCCCN1CCN(CCCCCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: MTLVXKGOTVBROY-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 = 6623 nM (pChEMBL 5.179999828338623)
Descriptors: MW 474.74, ALogP 7.34, HBA 4, HBD 1, PSA 31.4, QED 0.18
Compound (SMILES): CN1CCN(CCCN(Cc2ccc(-c3ccc(CNC4CCCC4)cc3)cc2)C(=O)CCC2CCCC2)CC1.O=C(O)C(F)(F)F
InChIKey: ZNGUKDADOLHAOR-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 = 3583 nM (pChEMBL 5.449999809265137)
Descriptors: MW 544.83, ALogP 6.32, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): CN1CCCN(Cc2cccc(-c3ccc(CNC(=O)c4cccc(Cl)c4)c(F)c3)c2)CC1.O=C(O)C(F)(F)F
InChIKey: WYMDMQVNCPSAKJ-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 = 7832 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466, ALogP 5.21, HBA 3, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccc2)c2ccccc2n1.Cl
InChIKey: QYRHKXPDGCWSIH-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 = 3703 nM (pChEMBL 5.429999828338623)
Descriptors: MW 326.4, ALogP 5.43, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): COc1ccc2nc(NC(N)=NC(=O)Nc3ccccc3)nc(C)c2c1
InChIKey: XAVPMMOTFNOEMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.38, ALogP 2.91, HBA 4, HBD 3, PSA 114.52, QED 0.49
Compound (SMILES): CCCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCCC)ccc2ccccc12.CS(=O)(=O)O
InChIKey: NPVCKYNGNLWWLY-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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 512.74, ALogP 7.32, HBA 4, HBD 2, PSA 42.52, QED 0.15
Compound (SMILES): Br.CCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: OOJPLVZRYCGZCN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.46, ALogP 4.31, HBA 2, HBD 1, PSA 28.78, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: NMASMBWBAZCNKJ-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 373.41, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): Cc1[nH]c(C)c(-c2ccc(Oc3ccc(Cl)cc3)cc2)c(=O)c1C
InChIKey: SBYRYCWKVPVRTO-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 339.82, ALogP 5.41, HBA 2, HBD 1, PSA 42.09, QED 0.69
Compound (SMILES): Cl.N=C(N)NN=Cc1c2ccccc2c(Cl)c2ccc(Cl)cc12
InChIKey: XKFMIHBFWWOQER-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 = 2268 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.21, ALogP 4.12, HBA 2, HBD 3, PSA 74.26, QED 0.29
Compound (SMILES): COc1cccc(OC)c1CN1CCC(N(C)CCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1
InChIKey: WOYDDWUUHPCEGI-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 = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 670.94, ALogP 8.32, HBA 7, HBD 1, PSA 66.51, QED 0.14
Compound (SMILES): CC(C)CNCc1cccc(-c2ccc(CN(CCCN3CCN(C)CC3)C(=O)CCC3CCCC3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: SEHCHYURLNAVOE-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 = 4073 nM (pChEMBL 5.389999866485596)
Descriptors: MW 532.82, ALogP 6.04, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): CS(=O)(=O)O.c1ccc2c(CNCCCCCCNCc3c(OCC4CC4)ccc4ccccc34)c(OCC3CC3)ccc2c1
InChIKey: UFQVRASZSGWDHE-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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 536.76, ALogP 8.01, HBA 4, HBD 2, PSA 42.52, QED 0.13
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: XHZWSEKMWHOSAC-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 421.37, ALogP 4.3, HBA 5, HBD 2, PSA 57.18, QED 0.57
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIKey: PVGGIVADBWZTGR-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  65 nM (pChEMBL 7.186999797821045)
Descriptors: MW 610.65, ALogP 6.28, HBA 8, HBD 2, PSA 118.35, QED 0.21
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F
InChIKey: YDMCNKUCKHWGIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.22, ALogP 5.79, HBA 3, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCCCN3CC(C)CC(C)C3)c([N+](=O)[O-])c2)c1
InChIKey: LRAMWMMVZIGQPU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3921.06 nM (pChEMBL 5.409999847412109)
Descriptors: MW 440.54, ALogP 4.64, HBA 6, HBD 2, PSA 96.74, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: CMTZXCREJMUZHB-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 327.7, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccc(Cl)cc4)cc13)CCCC2
InChIKey: APFRPSBWVSEADR-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 = 3902 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.81, ALogP 5.14, HBA 3, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=N)cc1
InChIKey: APMHAUXGTHQWRF-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 479.54, ALogP 3.31, HBA 7, HBD 2, PSA 101.48, QED 0.35
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1
InChIKey: AZZXQPIFKYDBCE-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 367.53, ALogP 5.1, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): NC[C@H]1CC[C@]2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: WAFZISBSKUIZLT-PDIZPCIFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.41, ALogP 2.96, HBA 4, HBD 1, PSA 53.71, QED 0.76
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N(C)c3ccc(F)cc3)n2)cc1
InChIKey: CUBZFEJWCZIFHI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.46, ALogP 4.75, HBA 5, HBD 0, PSA 59.23, QED 0.57
Compound (SMILES): C[C@H](Cc1ccc(OCCCCCCOc2ccc(C[C@@H](C)N[C@H](C)c3ccccc3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIKey: CUYNRCSINXJENB-UPUMOWCGSA-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 = 3769 nM (pChEMBL 5.420000076293945)
Descriptors: MW 643.31, ALogP 8.89, HBA 5, HBD 3, PSA 62.75, QED 0.08
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1
InChIKey: BJWCFFZTMUBHLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.32, ALogP 5.03, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)c2c1
InChIKey: BNNMDKYHPHMEMU-LOSJGSFVSA-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 = 2567 nM (pChEMBL 5.590000152587891)
Descriptors: MW 492.55, ALogP 2.79, HBA 8, HBD 2, PSA 99.87, QED 0.52
Compound (SMILES): CCOc1ccccc1CNc1nccc(NCc2ccc(Cl)cc2Cl)n1
InChIKey: QXYPXKRJRYCLSR-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 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 403.31, ALogP 5.41, HBA 5, HBD 2, PSA 59.07, QED 0.53
Compound (SMILES): C=CCc1cc(OC)ccc1OCCCOc1c(C)nc(N)nc1N.Cl
InChIKey: LFTSKRTVHIBACV-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 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 344.42, ALogP 2.53, HBA 7, HBD 2, PSA 105.51, QED 0.53
Compound (SMILES): Brc1ccc(Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1
InChIKey: NVDLICVFRRZMPR-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 470.17, ALogP 6.64, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CCOc1cc(Br)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIKey: IPXGOPWZGKLOMJ-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 422.32, ALogP 4.75, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): Clc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: TYMAQOZPKMPEEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.62, ALogP 4.77, HBA 3, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: IYLLULUTZPKQBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2Cl
InChIKey: NQHIDPMLUMTPJU-ATTMEURXSA-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 501.07, ALogP 5.29, HBA 6, HBD 2, PSA 63.19, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12
InChIKey: NJNKZMOPGWSRLN-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 = 10953 nM (pChEMBL 4.960000038146973)
Descriptors: MW 426.54, ALogP 4.88, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(Cc3ccc(Cl)c(Cl)c3)C(=O)CN(C)C)cs2)cc1.O=C(O)C(F)(F)F
InChIKey: UQDQVDDHDBDAPX-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 = 4956 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.54, ALogP 6.1, HBA 5, HBD 1, PSA 48.47, QED 0.29
Compound (SMILES): CC1(CCN2CCC(c3c[nH]c4cnccc34)CC2)CCCc2c(Br)cccc2C1=O.Cl
InChIKey: NFAJNWGIMFBZCU-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 = 6198 nM (pChEMBL 5.210000038146973)
Descriptors: MW 480.45, ALogP 6.12, HBA 3, HBD 1, PSA 48.99, QED 0.46
Compound (SMILES): Cc1cc(OCCN2CCCCC2)ccc1NC(=O)c1cccc2c(=O)n(Cc3ccc(Cl)cc3)cnc12
InChIKey: PDBGYRXSNWMULZ-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 = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 531.06, ALogP 5.52, HBA 6, HBD 1, PSA 76.46, QED 0.32
Compound (SMILES): Br.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2I
InChIKey: NOTSXXHENAAMDK-BJNIXZILSA-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 592.52, ALogP 5.25, HBA 6, HBD 2, PSA 63.19, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(N2CCN(c3ccncc3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: KGVDUWVAIZLVIZ-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 = 3462 nM (pChEMBL 5.460000038146973)
Descriptors: MW 398.51, ALogP 4.15, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: JRVWIILYWSBUMC-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 475.63, ALogP 5.11, HBA 5, HBD 3, PSA 69.75, QED 0.48
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C
InChIKey: MBEIKKKHBAEUDD-LADGPHEKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 498.65, ALogP 2.29, HBA 6, HBD 3, PSA 103.67, QED 0.42
Compound (SMILES): CCCCCC(NCCCC)c1ccc(OCCOc2ccc(C(CCCCC)NCCCC)cc2)cc1.Cl
InChIKey: VKWPZRDGBVOCKV-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 = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 524.83, ALogP 9.17, HBA 4, HBD 2, PSA 42.52, QED 0.14
Compound (SMILES): COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIKey: MMCLWABKTOJBTO-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 = 4571 nM (pChEMBL 5.340000152587891)
Descriptors: MW 485.99, ALogP 4.6, HBA 6, HBD 1, PSA 55.85, QED 0.53
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(Nc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cccc2cccnc12
InChIKey: HAMQXKBJRDLTTN-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 = 2106 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.57, ALogP 5.3, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIKey: ABOGBSWBGACBGA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.31, ALogP 5.4, HBA 4, HBD 0, PSA 45.81, QED 0.57
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)C2
InChIKey: JFEIECKPYMIBAC-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 538.71, ALogP 3.57, HBA 6, HBD 3, PSA 103.67, QED 0.39
Compound (SMILES): Br.C[C@@H](COc1ccc(-c2ccccc2)cc1)CON1C(N)=NC(N)=NC1(C)C
InChIKey: KSFDKPLCJQXFTC-RSAXXLAASA-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 = 5634 nM (pChEMBL 5.25)
Descriptors: MW 381.48, ALogP 2.98, HBA 7, HBD 2, PSA 98.46, QED 0.77
Compound (SMILES): CC(=O)N(Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1)Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1
InChIKey: FXIRTKNQSRVXHH-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 = 3585 nM (pChEMBL 5.449999809265137)
Descriptors: MW 630.7, ALogP 8.07, HBA 3, HBD 2, PSA 44.37, QED 0.13
Compound (SMILES): CC(=NNC(S)=Nc1ccccc1Cl)c1ccccn1
InChIKey: DIAIPLSVPPGTLG-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3913 nM (pChEMBL 5.409999847412109)
Descriptors: MW 304.81, ALogP 3.67, HBA 3, HBD 2, PSA 49.64, QED 0.39
Compound (SMILES): CCC(C)Oc1ccc2nc(N)nc(N)c2c1Cl
InChIKey: IAQKYTVDDSJROV-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 = 6173 nM (pChEMBL 5.210000038146973)
Descriptors: MW 266.73, ALogP 2.62, HBA 5, HBD 2, PSA 87.05, QED 0.89
Compound (SMILES): CCN(CC)CCCC(C)Nc1c(-c2ccc(Br)cc2)cnc2ccccc12
InChIKey: UJFNYFYGEZKWLN-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 = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.43, ALogP 6.59, HBA 3, HBD 1, PSA 28.16, QED 0.41
Compound (SMILES): CCCn1cnc2cc(C(=O)Nc3ccc(-c4cccc(CN(C)C)c4)cc3)ccc2c1=O
InChIKey: JKNIVXLBFRYSKJ-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 = 8963 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.55, ALogP 4.79, HBA 5, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1
InChIKey: GWIPCEOWCIIIRZ-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 = 6002 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.66, ALogP 3.98, HBA 4, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): CCOc1cc(Cl)c(C(C)NC(=O)c2ccccc2)cc1OCC
InChIKey: LAXUZBKJDUGZGQ-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 347.84, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.79