lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIKey: FVVVEHBRPXCSJE-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 = 5916 nM (pChEMBL 5.230000019073486)
Descriptors: MW 405.93, ALogP 4.66, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: GPSZMONQDUZARZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 390.45, ALogP 4.19, HBA 6, HBD 4, PSA 108.04, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(Cl)ncc(O[C@H](CCN)c3ccccc3F)c21.Cl
InChIKey: DKMOPHRAXIYBDV-UTONKHPSSA-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 = 9961 nM (pChEMBL 5)
Descriptors: MW 431.86, ALogP 3.34, HBA 9, HBD 2, PSA 130.9, QED 0.43
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCS5)CC3)c2c1.Cl
InChIKey: GDQGZJVQBAQHKI-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 = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 468.6, ALogP 4.06, HBA 7, HBD 1, PSA 59.51, QED 0.56
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: GWQSXPMDIQADHQ-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 372.42, ALogP 5.13, HBA 4, HBD 2, PSA 67.37, QED 0.51
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: GQNGIQUHBDDNMN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.38, ALogP 2.65, HBA 5, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cl.Clc1ccc(C2CCN(CCCOc3ccc4c(c3)CCNCC4)CC2)cc1
InChIKey: GYNJEDUVXRASKG-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 398.98, ALogP 4.68, HBA 3, HBD 1, PSA 24.5, QED 0.71
Compound (SMILES): Fc1cc(Cl)ccc1Nc1ccnc2cc(-c3ccc(CN4CCOCC4)o3)ccc12
InChIKey: FYZPDFIIIHRTFM-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 437.9, ALogP 5.86, HBA 5, HBD 1, PSA 50.53, QED 0.42
Compound (SMILES): CC(C)Cn1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: GRVXUNVXHLBYMN-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 = 5268 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.32, ALogP 2.4, HBA 5, HBD 2, PSA 82.75, QED 0.74
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccccc3)c3c1CCC3)CCCC2
InChIKey: FZKLNOIACLLKED-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 = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 278.4, ALogP 3.38, HBA 2, HBD 1, PSA 28.78, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GZKQFQMTVICWQB-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 465.59, ALogP 3.98, HBA 6, HBD 1, PSA 63.27, QED 0.67
Compound (SMILES): CCCCCCc1cc2cc(-c3csc(C=Cc4ccccc4)n3)c(=O)oc2cc1O
InChIKey: HGBMOUZLBAYJRN-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 431.56, ALogP 6.92, HBA 5, HBD 1, PSA 63.33, QED 0.24
Compound (SMILES): CC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: GAIQQJIMVVUTQN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 186.21, ALogP 2.07, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(F)ccc(F)c5[nH]4)CC3)c2n1.CS(=O)(=O)O
InChIKey: HGFQWDQSJRRITP-FTBISJDPSA-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 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.52, ALogP 3.69, HBA 6, HBD 3, PSA 86.3, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)c1
InChIKey: HGHQOEUVKUMVFT-KRWDZBQOSA-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 367.41, ALogP 2.53, HBA 5, HBD 2, PSA 93.19, QED 0.72
Compound (SMILES): CC1CCN(CCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: GAJBZQZTCFFEFE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 471.03, ALogP 4.22, HBA 5, HBD 2, PSA 70.13, QED 0.53
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: DMZUSCNWIIQENO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.93, ALogP 4.59, HBA 4, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1
InChIKey: AUIQVDGWXRAVOO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.45, ALogP 3.93, HBA 6, HBD 0, PSA 43.07, QED 0.73
Compound (SMILES): CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: AUPFODUFUNPAOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 226.32, ALogP 3.28, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): Fc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: CPLNBRLGQDLEKP-UHFFFAOYSA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.71, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NCc1cc(Cc2ccccc2)ccc1O
InChIKey: CPNKFVYTKCVGFT-UHFFFAOYSA-N
Target: 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 420.51, ALogP 6.71, HBA 4, HBD 2, PSA 58.29, QED 0.32
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NC2CCCC2)cc1OCC(=O)NC1CCCCC1
InChIKey: CUVVFMKRBFEJHR-UHFFFAOYSA-N
Target: 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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 428.98, ALogP 3.7, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CCC(O)c1ccc(Br)cc1NC(=O)c1cccc(Cl)c1
InChIKey: CUWSCNYUVZAUCL-UHFFFAOYSA-N
Target: 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 368.66, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CCc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: AVALUCMACXKKKU-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 = 3936 nM (pChEMBL 5.409999847412109)
Descriptors: MW 386.43, ALogP 3.32, HBA 7, HBD 0, PSA 92.72, QED 0.5
Compound (SMILES): CCCCNc1cc(C)nc(NCc2ccccc2)n1
InChIKey: DPOXNTYFLHVMNX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.38, ALogP 3.61, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC
InChIKey: DXTQMJCEDQUJSJ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.35, ALogP 3.09, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): COCCNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: DSIQFIHYYDCOLI-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 367.28, ALogP 3.7, HBA 4, HBD 2, PSA 46.42, QED 0.63
Compound (SMILES): CNCCCNc1ccnc2cc(Cl)ccc12
InChIKey: DSQFFQFYQVGMPS-UHFFFAOYSA-N
Target: 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 249.75, ALogP 2.91, HBA 3, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIKey: DYSVLVHLRSMYFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.57, ALogP 1.86, HBA 8, HBD 1, PSA 103.93, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIKey: DTIOIVMYVABWOA-UHFFFAOYSA-N
Target: 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 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.52, ALogP 4.39, HBA 6, HBD 2, PSA 96.74, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1)c1cccc(Br)c1
InChIKey: DALJFINQIRVMMQ-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 442.32, ALogP 6.4, HBA 2, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): COc1ccc(Br)cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(c1ccccc1)C2
InChIKey: DBMWJGNXJQSAFH-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 510.43, ALogP 7.68, HBA 3, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1.Cl
InChIKey: DCPMQMOBRFBDQU-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  54 nM (pChEMBL 7.26800012588501)
Descriptors: MW 442.53, ALogP 2.99, HBA 8, HBD 3, PSA 123.2, QED 0.53
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIKey: FCLDOLAQOJSJQS-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 571.68, ALogP 7.18, HBA 3, HBD 0, PSA 54.45, QED 0.21
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: DVXXNAVZPFVCHP-UHFFFAOYSA-N
Target: 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 383.67, ALogP 4.94, HBA 3, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): CCOc1ccc(Nc2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: DEGSOOYBAVYDEO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.33, ALogP 3.35, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCO2
InChIKey: FWMWXQUQHRKWNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.89, ALogP 4.32, HBA 7, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccco1
InChIKey: DKTHQTYDYXDXIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.49, ALogP 3.71, HBA 5, HBD 1, PSA 84.55, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12.Cl
InChIKey: FRNFXNPOJTVGPU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.54, ALogP 4.88, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C2CCNCC2)cc1C.Cl
InChIKey: FXKYHBQTBXFPSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.38, ALogP 5.52, HBA 4, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1)c1ccnc(NCCN2CCOCC2)n1.O=C(O)C(F)(F)F
InChIKey: DLLPJKQUOPGJQH-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 494.6, ALogP 3.92, HBA 9, HBD 3, PSA 120.68, QED 0.43
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)c(O)c1
InChIKey: FNGPGEHLNKUIHA-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 393.4, ALogP 4.51, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): Cc1cc(C=C2SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: DHRLFEJASBKCIX-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 476.05, ALogP 7.29, HBA 4, HBD 0, PSA 37.6, QED 0.37
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: FTNSRSTZEPZAOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.26, ALogP 4.71, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FOQJAGNDQYWIRF-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 448.37, ALogP 7.15, HBA 4, HBD 2, PSA 49.84, QED 0.33
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C(C)(C)C)cc23)cc(OC)c1OC
InChIKey: FPWOHBGDJPLADA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to biotinylated human RIPK2 (1 to 310 residues) expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.46, ALogP 5.3, HBA 5, HBD 1, PSA 52.61, QED 0.66
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: GWQSXPMDIQADHQ-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 372.42, ALogP 5.13, HBA 4, HBD 2, PSA 67.37, QED 0.51
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: GQNGIQUHBDDNMN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 329.38, ALogP 2.65, HBA 5, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GZKQFQMTVICWQB-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 465.59, ALogP 3.98, HBA 6, HBD 1, PSA 63.27, QED 0.67
Compound (SMILES): CCCCCCc1cc2cc(-c3csc(C=Cc4ccccc4)n3)c(=O)oc2cc1O
InChIKey: HGBMOUZLBAYJRN-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 431.56, ALogP 6.92, HBA 5, HBD 1, PSA 63.33, QED 0.24
Compound (SMILES): COc1cccc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)c1
InChIKey: HGHQOEUVKUMVFT-KRWDZBQOSA-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 367.41, ALogP 2.53, HBA 5, HBD 2, PSA 93.19, QED 0.72
Compound (SMILES): CC1CCN(CCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: GAJBZQZTCFFEFE-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 471.03, ALogP 4.22, HBA 5, HBD 2, PSA 70.13, QED 0.53
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: DMZUSCNWIIQENO-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.93, ALogP 4.59, HBA 4, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1
InChIKey: AUIQVDGWXRAVOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.45, ALogP 3.93, HBA 6, HBD 0, PSA 43.07, QED 0.73
Compound (SMILES): CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: AUPFODUFUNPAOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 226.32, ALogP 3.28, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): Fc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: CPLNBRLGQDLEKP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.71, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NCc1cc(Cc2ccccc2)ccc1O
InChIKey: CPNKFVYTKCVGFT-UHFFFAOYSA-N
Target: 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 420.51, ALogP 6.71, HBA 4, HBD 2, PSA 58.29, QED 0.32
Compound (SMILES): CCC(O)c1ccc(Br)cc1NC(=O)c1cccc(Cl)c1
InChIKey: CUWSCNYUVZAUCL-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 368.66, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CCc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: AVALUCMACXKKKU-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 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.43, ALogP 3.32, HBA 7, HBD 0, PSA 92.72, QED 0.5
Compound (SMILES): CCCCNc1cc(C)nc(NCc2ccccc2)n1
InChIKey: DPOXNTYFLHVMNX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 3.61, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC
InChIKey: DXTQMJCEDQUJSJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.35, ALogP 3.09, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): COCCNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: DSIQFIHYYDCOLI-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 367.28, ALogP 3.7, HBA 4, HBD 2, PSA 46.42, QED 0.63
Compound (SMILES): CNCCCNc1ccnc2cc(Cl)ccc12
InChIKey: DSQFFQFYQVGMPS-UHFFFAOYSA-N
Target: 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 249.75, ALogP 2.91, HBA 3, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIKey: DYSVLVHLRSMYFF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.57, ALogP 1.86, HBA 8, HBD 1, PSA 103.93, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIKey: DTIOIVMYVABWOA-UHFFFAOYSA-N
Target: 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 = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.52, ALogP 4.39, HBA 6, HBD 2, PSA 96.74, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1)c1cccc(Br)c1
InChIKey: DALJFINQIRVMMQ-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 442.32, ALogP 6.4, HBA 2, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): COc1ccc(Br)cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(c1ccccc1)C2
InChIKey: DBMWJGNXJQSAFH-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 510.43, ALogP 7.68, HBA 3, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1.Cl
InChIKey: DCPMQMOBRFBDQU-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  10 nM (pChEMBL 8)
Descriptors: MW 442.53, ALogP 2.99, HBA 8, HBD 3, PSA 123.2, QED 0.53
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIKey: FCLDOLAQOJSJQS-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 571.68, ALogP 7.18, HBA 3, HBD 0, PSA 54.45, QED 0.21
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: DVXXNAVZPFVCHP-UHFFFAOYSA-N
Target: 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 383.67, ALogP 4.94, HBA 3, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): CCOc1ccc(Nc2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: DEGSOOYBAVYDEO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 280.33, ALogP 3.35, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCO2
InChIKey: FWMWXQUQHRKWNI-UHFFFAOYSA-N
Target: 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 405.89, ALogP 4.32, HBA 7, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccco1
InChIKey: DKTHQTYDYXDXIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.49, ALogP 3.71, HBA 5, HBD 1, PSA 84.55, QED 0.49
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C2CCNCC2)cc1C.Cl
InChIKey: FXKYHBQTBXFPSE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.38, ALogP 5.52, HBA 4, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)c(O)c1
InChIKey: FNGPGEHLNKUIHA-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 393.4, ALogP 4.51, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): Cc1cc(C=C2SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: DHRLFEJASBKCIX-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 476.05, ALogP 7.29, HBA 4, HBD 0, PSA 37.6, QED 0.37
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: FTNSRSTZEPZAOA-UHFFFAOYSA-N
Target: 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 405.26, ALogP 4.71, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FOQJAGNDQYWIRF-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 448.37, ALogP 7.15, HBA 4, HBD 2, PSA 49.84, QED 0.33
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C(C)(C)C)cc23)cc(OC)c1OC
InChIKey: FPWOHBGDJPLADA-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.46, ALogP 5.3, HBA 5, HBD 1, PSA 52.61, QED 0.66
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: GWQSXPMDIQADHQ-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 372.42, ALogP 5.13, HBA 4, HBD 2, PSA 67.37, QED 0.51
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: GQNGIQUHBDDNMN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.38, ALogP 2.65, HBA 5, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GZKQFQMTVICWQB-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 465.59, ALogP 3.98, HBA 6, HBD 1, PSA 63.27, QED 0.67