lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1
InChIKey: QDGPJDFXLIQWGU-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 333.35, ALogP 2.53, HBA 7, HBD 2, PSA 101.21, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccccc1.Cl
InChIKey: QDPFZWLLUCPLDI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 217.28, ALogP 0.87, HBA 5, HBD 2, PSA 80, QED 0.73
Compound (SMILES): Cn1c(=O)c2cc(C(=O)NCCCN3CCCCCC3)sc2c2ccccc21
InChIKey: NVFMMXVDSJFVNO-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 397.54, ALogP 3.75, HBA 5, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): Cc1cc(Nc2ccc(C(C)(C)C)cc2)c2[nH]ncc2n1.Cl
InChIKey: OJBIHMADTLIGFL-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 = 5792 nM (pChEMBL 5.239999771118164)
Descriptors: MW 280.38, ALogP 4.31, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1ccc(NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]
InChIKey: NCQGEXDYMKDBKF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.68, ALogP 2.67, HBA 5, HBD 3, PSA 105.53, QED 0.21
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc2cccnc2c1O)c1ccccc1
InChIKey: NVJBCIZHIKOYDF-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 354.41, ALogP 4.46, HBA 3, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): COc1ccc2nc(N)nc(C)c2c1
InChIKey: OCKIKBXJWZGGOE-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 189.22, ALogP 1.53, HBA 4, HBD 1, PSA 61.03, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OJKFYYWZUWDHRB-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 664.87, ALogP 4.38, HBA 7, HBD 3, PSA 128.28, QED 0.21
Compound (SMILES): Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C
InChIKey: NWDJYAXDXGNJBH-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 312.42, ALogP 4.34, HBA 5, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CN1CCCC1CCNCc1cccc(-c2cnc(N3CCCC(C)(C)C3)nc2)c1
InChIKey: OJVSBORFHPZHLS-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 = 2276 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.61, ALogP 4.34, HBA 5, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIKey: NDVQELHLBFVILT-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 438.9, ALogP 4.04, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CCC(c1ccccc1)c1nn2c(-c3cccs3)nnc2s1
InChIKey: ODFXNYIMNBBYHF-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 326.45, ALogP 4.46, HBA 6, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCCN(CCC)CCCOc1ccc(C(=O)c2c(-c3ccc(OCCCN(CCC)CCC)cc3)oc3ccc(Cl)cc23)cc1.Cl
InChIKey: NEBFQPWJRYSNAS-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 = 6095 nM (pChEMBL 5.210000038146973)
Descriptors: MW 647.3, ALogP 9.77, HBA 6, HBD 0, PSA 55.15, QED 0.07
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl
InChIKey: NQYGTTYTHFNECU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 496.03, ALogP 5.84, HBA 7, HBD 1, PSA 69.36, QED 0.25
Compound (SMILES): CCN(CC)CCCSc1ccc(-c2ccc(SCCCN(CC)CC)cc2)cc1
InChIKey: NXIIDHFCJNGAMC-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 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 444.75, ALogP 7, HBA 4, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): CC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1)S(C)(=O)=O
InChIKey: OLGRPZVMPCDAKD-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  95 nM (pChEMBL 7.021999835968018)
Descriptors: MW 625.66, ALogP 6.23, HBA 9, HBD 2, PSA 131.24, QED 0.2
Compound (SMILES): CCCN1CCC(NCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: OFCFGAZWKLJWMU-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 404.56, ALogP 4.84, HBA 5, HBD 1, PSA 42.32, QED 0.58
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)COc1ccc(CNCCCCCCNCc2ccc(OCC(F)(F)F)c3ccccc23)c2ccccc12
InChIKey: OFGJGHGFJUQEMW-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 = 4941 nM (pChEMBL 5.309999942779541)
Descriptors: MW 592.62, ALogP 8.32, HBA 4, HBD 2, PSA 42.52, QED 0.11
Compound (SMILES): COc1ccc2ncc(F)c(CCN3C4CCC3CC(NCc3cc5c(cn3)OCS5)C4)c2n1.Cl
InChIKey: NSQNKMGMYMJMNA-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 = 5371 nM (pChEMBL 5.269999980926514)
Descriptors: MW 481.6, ALogP 3.94, HBA 8, HBD 1, PSA 72.4, QED 0.54
Compound (SMILES): COc1cc(CNCCCNc2nc3ncccc3[nH]2)c2[nH]cc(Br)c2c1
InChIKey: NTTWATCHDBYZFE-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 = 7397 nM (pChEMBL 5.130000114440918)
Descriptors: MW 429.32, ALogP 3.8, HBA 5, HBD 4, PSA 90.65, QED 0.32
Compound (SMILES): O=C(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1F
InChIKey: NIAQVDJOGMHEEB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 39688 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.79, ALogP 3.87, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: NPKMQRVOVLQVSN-AZGAKELHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 524.69, ALogP 2.83, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): Cl.Clc1cnc2ccc3c(c2c1CCN1CCC(NCc2cc4c(cn2)OCCO4)CC1)OCCO3
InChIKey: PGGLVVRRQNWSFN-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 = 4488 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497, ALogP 3.62, HBA 8, HBD 1, PSA 77.97, QED 0.55
Compound (SMILES): Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIKey: NPWXHTXMBIOHKI-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Mixed inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris by Lineweaver-Burk plot analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 3.28, HBA 6, HBD 2, PSA 63.88, QED 0.49
Compound (SMILES): Cl.Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: NJIDCASBRKMMBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.66
Compound (SMILES): CC(Cc1ccc(NC(=O)c2ccc(CNCCc3ccccc3)cc2)cc1)NCCc1cccc(Cl)c1.Cl
InChIKey: OOQDSPPXOALAIK-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 = 4416 nM (pChEMBL 5.360000133514404)
Descriptors: MW 526.12, ALogP 6.69, HBA 3, HBD 3, PSA 53.16, QED 0.17
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3141.6 nM (pChEMBL 5.5)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CC1CCCCN1CCCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: OORUKYIIVQRLLS-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 = 8866 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.55, ALogP 4.92, HBA 5, HBD 2, PSA 53.08, QED 0.54
Compound (SMILES): COc1ccc2nc(-c3cc(-c4ccc(NC(=O)CN5CCOCC5)cc4)cnc3N)[nH]c2c1
InChIKey: OOSCAMVXKQWKKK-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 = 12689 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.52, ALogP 3.15, HBA 7, HBD 3, PSA 118.39, QED 0.41
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc([N+](=O)[O-])o1
InChIKey: OOTLIRYJKRHPOQ-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 = 3962 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.19, ALogP 5.56, HBA 6, HBD 1, PSA 111.41, QED 0.34
Compound (SMILES): COc1ccc2c(CNCCCCCCNCc3c(OC)ccc4cc(OC)ccc34)c(OC)ccc2c1.CS(=O)(=O)O
InChIKey: OOWWAULQTHDPCS-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 = 5007 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.68, ALogP 6.47, HBA 6, HBD 2, PSA 60.98, QED 0.18
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2Cl)CC1
InChIKey: NKEZMLRTYBINTC-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 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.91, ALogP 3.34, HBA 8, HBD 1, PSA 74.48, QED 0.54
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1
InChIKey: NEJYXMRABWUWPB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.36, ALogP 4.28, HBA 6, HBD 3, PSA 83.21, QED 0.47
Compound (SMILES): COc1cc2cc(-c3nc4ccccc4[nH]3)c(N)nc2cc1OC.Cl
InChIKey: NKRXVVDXJSTHST-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 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 320.35, ALogP 3.38, HBA 5, HBD 2, PSA 86.05, QED 0.6
Compound (SMILES): CC(C)CNCc1ccc(-c2ccc(CN(C(=O)NCCc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NLCKGIVHQDTONF-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 = 2203 nM (pChEMBL 5.659999847412109)
Descriptors: MW 588.84, ALogP 7.52, HBA 3, HBD 2, PSA 47.61, QED 0.17
Compound (SMILES): CC12CC3CC(C)(C1)CC(Nc1nc(N4CCOCC4)nc4ccccc14)(C3)C2
InChIKey: NEQKRQNJWVQPQG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.55, ALogP 4.63, HBA 5, HBD 1, PSA 50.28, QED 0.83
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: PCJHPJKWAQUXIC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.95, ALogP 4.17, HBA 5, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccn3)cs2)nc1
InChIKey: NLTBDRJUWFAPRU-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCCCSc1cc(O)c(C(CNC)C(C)C)cc1OC.O=C(O)/C=C\C(=O)O
InChIKey: PJCSHAYVYYUIGG-BTJKTKAUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.52, ALogP 4.64, HBA 4, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: PKOZUCYLSJPZEX-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 = 3441 nM (pChEMBL 5.460000038146973)
Descriptors: MW 367.39, ALogP 1.58, HBA 8, HBD 2, PSA 128.16, QED 0.56
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc(OCC)c1OCC
InChIKey: NMXNEDHWJAESCI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.62, ALogP 4.74, HBA 7, HBD 1, PSA 76.16, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1
InChIKey: PDXLFGGSCODVJA-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 458.53, ALogP 2.69, HBA 9, HBD 3, PSA 132.43, QED 0.49
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccco1
InChIKey: NNDZQTROGIOFNM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.39, ALogP 4.44, HBA 5, HBD 1, PSA 66.26, QED 0.6
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): Cc1[nH]c2cc(F)ccc2c(=O)c1Cc1ccc(Cl)cc1.Cc1[nH]c2cccc(F)c2c(=O)c1Cc1ccc(Cl)cc1
InChIKey: NGZWBMRWCWZGSM-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 = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 603.5
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3ccc(=O)[nH]c3)cc12
InChIKey: NNWBLKRMXPDIHY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.41, ALogP 5.25, HBA 4, HBD 3, PSA 86.88, QED 0.41
Compound (SMILES): CN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1
InChIKey: PESIVUUPADYIOC-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 292.34, ALogP 3.42, HBA 4, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(OC(F)(F)F)cc(-c3cccnc3)c1)CC2
InChIKey: PLPFIMGOJTYGRW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using 4-methylaminomethyl-7-methoxycoumarin as substrate incubated for 30 mins prior to substrate addition measured up to 10 mins by fluorimetry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 497.4, ALogP 6.27, HBA 4, HBD 1, PSA 63.69, QED 0.43
Compound (SMILES): CN(C)CCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIKey: PMBQZHAFBBBRHK-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 = 8838 nM (pChEMBL 5.050000190734863)
Descriptors: MW 549.05, ALogP 4.92, HBA 9, HBD 2, PSA 91.33, QED 0.29
Compound (SMILES): COc1cc2c(cc1CCNCCCCNCCc1cc3c(cc1OC)CCCC3)CCCC2.CS(=O)(=O)O
InChIKey: OUDNPEUJPFEUAO-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 = 5892 nM (pChEMBL 5.230000019073486)
Descriptors: MW 464.69, ALogP 5.21, HBA 4, HBD 2, PSA 42.52, QED 0.4
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QASGPUPCOAYNFP-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 434.3, ALogP 5.06, HBA 6, HBD 0, PSA 77.99, QED 0.45
Compound (SMILES): O=C(NC1CCC(N2CCC(c3ccccc3C(F)(F)F)CC2)CC1)c1cc2ccccc2[nH]1
InChIKey: OUUCCVOUAJQYRU-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 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.55, ALogP 6.11, HBA 2, HBD 2, PSA 48.13, QED 0.48
Compound (SMILES): O=C(NCCc1cccc(Cl)c1Cl)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: OVGNIJHBTDRVRE-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 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 490.82, ALogP 4.74, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: PNOKFRCVUHGEFF-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 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.44, ALogP 4.24, HBA 5, HBD 3, PSA 82.18, QED 0.63
Compound (SMILES): CCC(C)(CC)C(=O)n1ncc2c3c(N)nc(N)nc3ccc21
InChIKey: POASCSYGWGHSKP-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 = 5426 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.38, ALogP 2.61, HBA 7, HBD 2, PSA 112.71, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3[nH]2)cc1
InChIKey: OWDSNDZARSGGNT-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 281.28, ALogP 2.92, HBA 5, HBD 2, PSA 96.21, QED 0.44
Compound (SMILES): c1ccc2c(NCCCCCCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: OQGAVEZMVJJWSH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 384.53, ALogP 6.26, HBA 4, HBD 2, PSA 49.84, QED 0.32
Compound (SMILES): C=CCNc1cc(-c2ccccn2)nc(-c2ccccn2)n1
InChIKey: OWLIRXAVKHDUIK-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 = 4321 nM (pChEMBL 5.360000133514404)
Descriptors: MW 289.34, ALogP 3.2, HBA 5, HBD 1, PSA 63.59, QED 0.73
Compound (SMILES): Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
InChIKey: PPNYCLRMTDRLPD-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 383.72, ALogP 4.45, HBA 3, HBD 2, PSA 37.2, QED 0.8
Compound (SMILES): O=C(CC1CCCC1)N(Cc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1)CC1CCCCN1.O=C(O)C(F)(F)F
InChIKey: PWCWBUDVKAUNIY-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 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 535.78, ALogP 6.66, HBA 3, HBD 2, PSA 44.37, QED 0.31
Compound (SMILES): CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1.Cl
InChIKey: PWHPURWPCBEDSN-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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.43, ALogP 3.97, HBA 5, HBD 2, PSA 81.06, QED 0.59
Compound (SMILES): O=C(CC1CCCC1)Nc1ccc2c(c1)CCC2
InChIKey: OXPLLFKSCODFPH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.35, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1Cl
InChIKey: OXWMAPYAXGSTOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.83, ALogP 4.82, HBA 5, HBD 2, PSA 97.16, QED 0.46
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1
InChIKey: PWXXGSBTJVBIGU-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 = 4906 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.44, ALogP 3.38, HBA 6, HBD 2, PSA 101.9, QED 0.53
Compound (SMILES): CCn1c(-c2nc(-c3ccnc(N4CCN(C)CC4)c3)cnc2N)nc2cc(S(C)(=O)=O)ccc21
InChIKey: ORYDWKMVXPHXJH-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 = 7119 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.61, ALogP 2.31, HBA 10, HBD 1, PSA 123.13, QED 0.45
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc31)N(C)S(=O)(=O)CC2
InChIKey: OSAYNAICIRJYGY-RPLLCQBOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 554.71, ALogP 2.45, HBA 7, HBD 3, PSA 112.9, QED 0.37
Compound (SMILES): CCCOc1ccc(CCNCCCCNCCc2ccc(OCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIKey: OYMWVJXLUQXCFI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 512.74, ALogP 7.32, HBA 4, HBD 2, PSA 42.52, QED 0.15
Compound (SMILES): CCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(C(=N)NCCCCCC)cc2)cc1.Cl
InChIKey: PXTOURHBUYAMJM-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 = 7218 nM (pChEMBL 5.139999866485596)
Descriptors: MW 508.75, ALogP 7.31, HBA 4, HBD 4, PSA 90.22, QED 0.09
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIKey: OSKIVDKGVBSULW-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 = 7711 nM (pChEMBL 5.110000133514404)
Descriptors: MW 392.82, ALogP 3.41, HBA 7, HBD 0, PSA 92.72, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1ccc2ccccc2c1)N1CCCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: PSXVNMOONDEIDA-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 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 521.73, ALogP 4.99, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1
InChIKey: QHKAIZZULJHVRC-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 403.92, ALogP 4.79, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: QZXSTQQPLVADHR-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 17031 nM (pChEMBL 4.769999980926514)
Descriptors: MW 467.57, ALogP 4.62, HBA 5, HBD 2, PSA 87.22, QED 0.38
Compound (SMILES): COc1cccc(CCNC(C)Cc2ccc(OCCCCOc3ccccc3)cc2)c1
InChIKey: PBAYAWDNCUAJQP-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 = 2392 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.59, ALogP 5.7, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): CCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIKey: QIFXARBSCYEPAY-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 307.38, ALogP 2.49, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCC1CCN(Cc2ccc(O)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: RBKQLPNPEDADJM-ZFXMFRGYSA-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 = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 419.35, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Cl.N=C(N)NN=Cc1c2ccc(Cl)cc2c(Cl)c2ccc(Cl)cc12
InChIKey: RGYSJXWGHKGDJR-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 = 4906 nM (pChEMBL 5.309999942779541)
Descriptors: MW 365.65, ALogP 4.77, HBA 2, HBD 3, PSA 74.26, QED 0.26
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)COc1c(CNCCCCCCNCc2ccc3ccccc3c2OCC(F)(F)F)ccc2ccccc12
InChIKey: RHKQIJHSHKIRRR-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 = 3989 nM (pChEMBL 5.400000095367432)
Descriptors: MW 592.62, ALogP 8.32, HBA 4, HBD 2, PSA 42.52, QED 0.11
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1
InChIKey: QDGPJDFXLIQWGU-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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 333.35, ALogP 2.53, HBA 7, HBD 2, PSA 101.21, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccccc1.Cl
InChIKey: QDPFZWLLUCPLDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophotometer in presence of NADPH
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 217.28, ALogP 0.87, HBA 5, HBD 2, PSA 80, QED 0.73
Compound (SMILES): Cn1c(=O)c2cc(C(=O)NCCCN3CCCCCC3)sc2c2ccccc21
InChIKey: NVFMMXVDSJFVNO-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 397.54, ALogP 3.75, HBA 5, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc2cccnc2c1O)c1ccccc1
InChIKey: NVJBCIZHIKOYDF-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 354.41, ALogP 4.46, HBA 3, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): COc1ccc2nc(N)nc(C)c2c1
InChIKey: OCKIKBXJWZGGOE-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 189.22, ALogP 1.53, HBA 4, HBD 1, PSA 61.03, QED 0.74
Compound (SMILES): Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C
InChIKey: NWDJYAXDXGNJBH-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 312.42, ALogP 4.34, HBA 5, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIKey: NDVQELHLBFVILT-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 438.9, ALogP 4.04, HBA 4, HBD 1, PSA 50.8, QED 0.63