lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: VZZHRNXKXBUANI-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 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OC(=O)C=Cc3ccccc3)cc12
InChIKey: VNJSYWPAPLJIMK-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 459.93, ALogP 6.39, HBA 5, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2Cl)CC1
InChIKey: WAJRMNVRKFRENQ-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 = 7687 nM (pChEMBL 5.110000133514404)
Descriptors: MW 503, ALogP 4.82, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): Br.N=C1N=C(N)NC2(CCCCC2)N1OCCCOc1cccc2ccccc12
InChIKey: UVMDGWCXKGYUAZ-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 = 8469 nM (pChEMBL 5.070000171661377)
Descriptors: MW 381.48, ALogP 3.36, HBA 5, HBD 3, PSA 95.96, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12
InChIKey: UVUCEFFMTRFLDP-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 456.98, ALogP 5.34, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): COc1ccc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cc1OC
InChIKey: UVXZEDMTBRPOPY-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 480.01, ALogP 5.37, HBA 5, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4[nH]c5ccccc5c4-c4ccccc4)CC3)c2c1
InChIKey: UWHHFGJXXJGADN-LJAQVGFWSA-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 = 7963 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.63, ALogP 5.32, HBA 5, HBD 3, PSA 90.48, QED 0.27
Compound (SMILES): CC(=O)Nc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1
InChIKey: VOKMGBFTXWFEQZ-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 349.53, ALogP 4.7, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(CN3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIKey: WCBOACDDHRCZSB-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 = 14242 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.66, ALogP 4.55, HBA 4, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: UYDBKTHSWIROFS-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 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1
InChIKey: UYHSAGGOBAGMEV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.38, ALogP 3.6, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N3CCCCC3C)n2)cc1
InChIKey: VPYWKIQMOTVYLV-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.5, ALogP 4.35, HBA 5, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(=O)OCC)cc3)nc(C)n2)cc1
InChIKey: VWZHMZWPZSBARV-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 = 3113 nM (pChEMBL 5.510000228881836)
Descriptors: MW 420.47, ALogP 4.63, HBA 8, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc(-c3ccccc3)cs2)CC1
InChIKey: WDUOIMBQPUHECT-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 462.59, ALogP 4.52, HBA 6, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): CCCC(C)n1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: WDVKKTICTPYCKR-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 = 5006 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.35, ALogP 3.11, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): CCCCc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1
InChIKey: VASBUBDUEOOKAV-MHZLTWQESA-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 = 4559 nM (pChEMBL 5.340000152587891)
Descriptors: MW 461.61, ALogP 4.51, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4ccncc4)ccc23)c1
InChIKey: VBAYIVBRKSERFP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.36, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): COc1cc2c(cc1N(C(C)C)S(=O)(=O)c1sc3ccc(Cl)cc3c1C)CCNCC2.Cl
InChIKey: WXYGQVNRMUPUDZ-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 479.07, ALogP 5.16, HBA 5, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4ccc5c(c4C)OCCO5)C3)c2n1.Cl
InChIKey: WYCAEHOSJLGJGE-FERBBOLQSA-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 = 7615 nM (pChEMBL 5.119999885559082)
Descriptors: MW 466.56, ALogP 3.51, HBA 7, HBD 1, PSA 68.74, QED 0.54
Compound (SMILES): COc1cccc(C=Cc2nc(=O)c3ccccc3o2)c1OC
InChIKey: WFECTHLZLLOZSO-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 309.32, ALogP 3.38, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): COc1ccc2ncc(F)c(NC(=O)C3CCC(NCc4cc5cc(F)cc(F)c5[nH]4)CC3)c2n1.Cl
InChIKey: VIHXYIMROPMQFX-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 = 14303 nM (pChEMBL 4.840000152587891)
Descriptors: MW 483.49, ALogP 4.82, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccc(Cl)cc3)noc2C)cc1
InChIKey: WFFKVDICECGSHN-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 413.89, ALogP 4.71, HBA 6, HBD 0, PSA 77.99, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cc4ccccc4s3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F
InChIKey: VIROWQRBPUXUIF-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 = 4325 nM (pChEMBL 5.360000133514404)
Descriptors: MW 474.55, ALogP 3.14, HBA 10, HBD 2, PSA 141.98, QED 0.4
Compound (SMILES): CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2cc(C)ccc12
InChIKey: VIWDERCUQLWNDC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.44, ALogP 3.71, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)COc1c(CCNCCCCNCCc2ccc3ccccc3c2OCC(F)(F)F)ccc2ccccc12
InChIKey: XABCFFFFQJRGGL-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 = 6219 nM (pChEMBL 5.210000038146973)
Descriptors: MW 592.62, ALogP 7.62, HBA 4, HBD 2, PSA 42.52, QED 0.11
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)NCCCN4CCCC4)sc3c2c1
InChIKey: VDWJHBPXIGUEIN-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11420 nM (pChEMBL 4.941999912261963)
Descriptors: MW 387.94, ALogP 4.63, HBA 4, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIKey: WHTBHYCUHRUUHZ-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 = 4396 nM (pChEMBL 5.360000133514404)
Descriptors: MW 631.64, ALogP 6.2, HBA 8, HBD 2, PSA 113.75, QED 0.22
Compound (SMILES): Cc1ccccc1Nc1cc(Nc2ccccc2C)c2ccccc2n1
InChIKey: VKHMFYJIGCHRTD-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 = 5558 nM (pChEMBL 5.25)
Descriptors: MW 339.44, ALogP 6.34, HBA 3, HBD 2, PSA 36.95, QED 0.46
Compound (SMILES): OC(CNC1CCCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: VKKYZYNAWYQWQN-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 322.45, ALogP 4.08, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): Brc1cc(Br)c2c(c1)C(NCCCNc1nc3ncccc3[nH]1)CCN2.O=C(O)CCC(=O)O
InChIKey: XBDBDGFELDTGFF-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 = 2577 nM (pChEMBL 5.590000152587891)
Descriptors: MW 480.21, ALogP 4.43, HBA 5, HBD 4, PSA 77.66, QED 0.39
Compound (SMILES): O=C(Nc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: XBEBONAQLXUAGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCCCOc1cc(OC)c2ccccc2c1CCNCCCCNCCc1c(OCCCC)cc(OC)c2ccccc12.CS(=O)(=O)O
InChIKey: WIFOAVOWWCMCLB-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 = 5368 nM (pChEMBL 5.269999980926514)
Descriptors: MW 600.84, ALogP 8.11, HBA 6, HBD 2, PSA 60.98, QED 0.09
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(NCCCN3CCCCC3C)nc12
InChIKey: WIHUKPNPABUUFY-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 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.57, ALogP 4.93, HBA 6, HBD 2, PSA 62.31, QED 0.48
Compound (SMILES): Cl.O=C(Nc1ccc2c(c1)CNCC2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VEXGTPOTYXDMNT-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 = 4467 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.86, ALogP 4.91, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): Oc1c(CN2CCCC(C(F)(F)F)C2)cc(Cl)c2ccccc12
InChIKey: XBTNJFMNSLNQLH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.78, ALogP 4.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1ccc2c(OC)c(CNCCCCCCNCc3ccc4cc(OC)ccc4c3OC)ccc2c1.CS(=O)(=O)O
InChIKey: XBXSUNUTPINVCK-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 = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 516.68, ALogP 6.47, HBA 6, HBD 2, PSA 60.98, QED 0.18
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: VLUCXPDTWDLJRX-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 341.72, ALogP 4.16, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: WJUOPSPFQSXVSK-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 726.97, ALogP 5.87, HBA 6, HBD 3, PSA 97.02, QED 0.17
Compound (SMILES): C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@H](C)O)[C@H](O)[C@H]3O)c21
InChIKey: XCWHINLKQMCRON-JKKZOLLESA-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 = 23365 nM (pChEMBL 4.630000114440918)
Descriptors: MW 494.5, ALogP 3.01, HBA 9, HBD 4, PSA 138.82, QED 0.24
Compound (SMILES): Oc1ccc(CCNCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc1
InChIKey: WMDFRTDGJCZTOK-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 = 5718 nM (pChEMBL 5.239999771118164)
Descriptors: MW 439.56, ALogP 5.88, HBA 4, HBD 2, PSA 50.72, QED 0.29
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-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 = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(N)c2cc1OC.Cl
InChIKey: XJHYWBSNGQZFPJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.49, ALogP 3.17, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1
InChIKey: WMJRWCPRYSOCHF-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 = 4877 nM (pChEMBL 5.309999942779541)
Descriptors: MW 315.38, ALogP 4.45, HBA 5, HBD 2, PSA 73.63, QED 0.74
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3cccnc3)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: WMKBBWXQNFSSNO-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 494.56, ALogP 3.01, HBA 8, HBD 2, PSA 114.37, QED 0.34
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIKey: XEBWCYPFDSHEBH-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 = 4688 nM (pChEMBL 5.329999923706055)
Descriptors: MW 447.47, ALogP 5.35, HBA 5, HBD 0, PSA 81.52, QED 0.31
Compound (SMILES): Cc1cc(Nc2ccc(C)c(C)c2)n2nc(C)nc2n1
InChIKey: XRJCWTJMHMNQSW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.34, ALogP 3.1, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1C
InChIKey: XRMOMNPBIOYPTI-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 = 7975 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.36, ALogP 3.79, HBA 7, HBD 1, PSA 116.09, QED 0.43
Compound (SMILES): CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)ccc2O)cc1
InChIKey: XRYPNEYSRQPUQL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.52, ALogP 4.77, HBA 6, HBD 1, PSA 60.39, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): O=C(Nc1ccncc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: XGALBLKRCKFSPZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CCN3CCN(C)CC3)cc2)ncc1Cl.Cl
InChIKey: XTOFXQJXCYGCAV-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  361 nM (pChEMBL 6.441999912261963)
Descriptors: MW 480.02, ALogP 3.77, HBA 7, HBD 3, PSA 85.42, QED 0.45
Compound (SMILES): Cn1c(NC2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21
InChIKey: XNIPPKKAUSSBEB-VQHVLOKHSA-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 = 3355 nM (pChEMBL 5.46999979019165)
Descriptors: MW 526.51, ALogP 5.71, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): Cl.c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1
InChIKey: XICUGIAXUAWRHQ-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 550.75, ALogP 9.98, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): Clc1ccc(Nc2nc(-c3ccccn3)cs2)nc1
InChIKey: XIMLXPRKZACEAD-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 = 4114 nM (pChEMBL 5.389999866485596)
Descriptors: MW 288.76, ALogP 4, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: XOXCCKLFOVCYRL-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 = 3933 nM (pChEMBL 5.409999847412109)
Descriptors: MW 376.55, ALogP 4.61, HBA 4, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): CCCCN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: WSGFUKFOMACMEQ-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 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 390.58, ALogP 5, HBA 4, HBD 1, PSA 31.4, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)c1cccs1
InChIKey: XPOPNPKBWKKOTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.46, ALogP 4.14, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1
InChIKey: XXLZPUYGHQWHRN-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.63, ALogP 5.01, HBA 6, HBD 1, PSA 52.19, QED 0.57
Compound (SMILES): Oc1ccc(Cl)cc1CN1CCC(CCOC(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: YDRLXFKXZJHQFF-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 = 3711 nM (pChEMBL 5.429999828338623)
Descriptors: MW 470.44, ALogP 7.11, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): CCCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YXHNNUCABLCYSD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.89, ALogP 5.05, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl.Cl
InChIKey: UMCVCEAQKHLLKH-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  42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2
InChIKey: STTWKFOLQDODCV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.83, ALogP 4.27, HBA 4, HBD 2, PSA 56.73, QED 0.86
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: USPCJOUIOCBQEX-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 547.64, ALogP 3.67, HBA 8, HBD 3, PSA 145.53, QED 0.27
Compound (SMILES): O=C(NCCCN1CCC(N2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1
InChIKey: SNLLGJBMDQWSKR-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 462.43, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1
InChIKey: VMUGXQGHCWYMHK-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 495.07, ALogP 4.07, HBA 5, HBD 2, PSA 67.5, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIKey: VZVZSYKIWZHYQN-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 395.89, ALogP 3.28, HBA 6, HBD 2, PSA 63.88, QED 0.49
Compound (SMILES): COc1ccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: VZZHRNXKXBUANI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OC(=O)C=Cc3ccccc3)cc12
InChIKey: VNJSYWPAPLJIMK-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 459.93, ALogP 6.39, HBA 5, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12
InChIKey: UVUCEFFMTRFLDP-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 456.98, ALogP 5.34, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): COc1ccc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cc1OC
InChIKey: UVXZEDMTBRPOPY-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 480.01, ALogP 5.37, HBA 5, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1
InChIKey: VOKMGBFTXWFEQZ-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 349.53, ALogP 4.7, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-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 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: UYDBKTHSWIROFS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1
InChIKey: UYHSAGGOBAGMEV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.38, ALogP 3.6, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N3CCCCC3C)n2)cc1
InChIKey: VPYWKIQMOTVYLV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.5, ALogP 4.35, HBA 5, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4ccncc4)ccc23)c1
InChIKey: VBAYIVBRKSERFP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.36, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): COc1cccc(C=Cc2nc(=O)c3ccccc3o2)c1OC
InChIKey: WFECTHLZLLOZSO-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 309.32, ALogP 3.38, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccc(Cl)cc3)noc2C)cc1
InChIKey: WFFKVDICECGSHN-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 413.89, ALogP 4.71, HBA 6, HBD 0, PSA 77.99, QED 0.48