lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C
InChIKey: NWDJYAXDXGNJBH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 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: 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 = 3384 nM (pChEMBL 5.46999979019165)
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: 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 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: 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 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: 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 = 4492 nM (pChEMBL 5.349999904632568)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 444.75, ALogP 7, HBA 4, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): CN(C)Cc1ccc(-c2ccc3c(Nc4ccc(Oc5ccccn5)cc4)ccnc3c2)o1
InChIKey: OLBAUZMSOJUPRI-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  513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.52, ALogP 6.49, HBA 6, HBD 1, PSA 63.42, QED 0.31
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: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 625.66, ALogP 6.23, HBA 9, HBD 2, PSA 131.24, QED 0.2
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(Br)o4)ccc3n2)CC1
InChIKey: OEUQCWPHMSZABN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.35, ALogP 4.29, HBA 5, HBD 1, PSA 61.61, QED 0.65
Compound (SMILES): CCCN1CCC(NCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: OFCFGAZWKLJWMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 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: 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 = 5540 nM (pChEMBL 5.260000228881836)
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: 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 = 2578 nM (pChEMBL 5.590000152587891)
Descriptors: MW 481.6, ALogP 3.94, HBA 8, HBD 1, PSA 72.4, QED 0.54
Compound (SMILES): COc1cc2nc(NCCC(C)C)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: NZBIAQJTICZYBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.48, ALogP 4.42, HBA 7, HBD 1, PSA 73.57, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCCNCCc3ncc[nH]3)c21.O=C(O)C(F)(F)F
InChIKey: NZBYKAPTXUWPAX-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  94 nM (pChEMBL 7.0269999504089355)
Descriptors: MW 487.57, ALogP 3.46, HBA 10, HBD 3, PSA 145.59, QED 0.23
Compound (SMILES): CC(C)(CNCc1ccc(F)c(F)c1)c1nc(-c2ccnc(N)n2)c(-c2ccc(Cl)c(O)c2)[nH]1.Cl
InChIKey: OMFMRHVBPMXATG-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  469 nM (pChEMBL 6.328999996185303)
Descriptors: MW 484.94, ALogP 4.82, HBA 6, HBD 4, PSA 112.74, QED 0.3
Compound (SMILES): CC(=O)N1c2ccccc2C(C)=CC1(C)C
InChIKey: NTEBDFQFERUHKG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 215.3, ALogP 3.24, HBA 1, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(N3CCCc4cc(NC(=O)Nc5cccc(C(F)(F)F)c5)ccc43)n2)cc1
InChIKey: NZWHGFRSQQVAIK-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  385 nM (pChEMBL 6.414999961853027)
Descriptors: MW 596.64, ALogP 6.51, HBA 7, HBD 3, PSA 116.32, QED 0.22
Compound (SMILES): COc1cc(CNCCCNc2nc3ncccc3[nH]2)c2[nH]cc(Br)c2c1
InChIKey: NTTWATCHDBYZFE-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 = 7154 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.32, ALogP 3.8, HBA 5, HBD 4, PSA 90.65, QED 0.32
Compound (SMILES): CN(C)CCNCc1nc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)cs1
InChIKey: NTWRAXLZWRNEJP-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  887 nM (pChEMBL 6.052000045776367)
Descriptors: MW 495.65, ALogP 6.55, HBA 7, HBD 2, PSA 62.31, QED 0.21
Compound (SMILES): O=C(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1F
InChIKey: NIAQVDJOGMHEEB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.79, ALogP 3.87, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): Cl.Oc1cccc(Nc2ccnc3cc(-c4nccs4)ccc23)c1
InChIKey: ONOHZBHRUJMZHZ-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  997 nM (pChEMBL 6.000999927520752)
Descriptors: MW 319.39, ALogP 4.81, HBA 5, HBD 2, PSA 58.04, QED 0.57
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 3039 nM (pChEMBL 5.519999980926514)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.66
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C.Cl
InChIKey: OONXGDFPPWOVSC-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  143 nM (pChEMBL 6.84499979019165)
Descriptors: MW 432.53, ALogP 2.78, HBA 8, HBD 3, PSA 98.31, QED 0.55
Compound (SMILES): CC(Cc1ccc(NC(=O)c2ccc(CNCCc3ccccc3)cc2)cc1)NCCc1cccc(Cl)c1.Cl
InChIKey: OOQDSPPXOALAIK-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 = 16745 nM (pChEMBL 4.78000020980835)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - 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 = 3537.53 nM (pChEMBL 5.449999809265137)
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: 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 = 13364 nM (pChEMBL 4.869999885559082)
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: 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 = 13490 nM (pChEMBL 4.869999885559082)
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: 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 = 3538 nM (pChEMBL 5.449999809265137)
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: 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 = 5107 nM (pChEMBL 5.289999961853027)
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: 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 = 195 nM (pChEMBL 6.710000038146973)
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: 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 = 17782.8 nM (pChEMBL 4.75)
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: 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 = 1701 nM (pChEMBL 5.769999980926514)
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: 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 = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 588.84, ALogP 7.52, HBA 3, HBD 2, PSA 47.61, QED 0.17
Compound (SMILES): COc1cc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc(OC)c1OC
InChIKey: PCBGAJAEBQQUGT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.54, ALogP 3.57, HBA 7, HBD 1, PSA 76.16, QED 0.62
Compound (SMILES): CC12CC3CC(C)(C1)CC(Nc1nc(N4CCOCC4)nc4ccccc14)(C3)C2
InChIKey: NEQKRQNJWVQPQG-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 = 18869.9 nM (pChEMBL 4.71999979019165)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 = 3273 nM (pChEMBL 5.489999771118164)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 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: 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 = 2114 nM (pChEMBL 5.670000076293945)
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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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 PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.39, ALogP 4.44, HBA 5, HBD 1, PSA 66.26, QED 0.6
Compound (SMILES): Cl.NCc1ccc(Nc2nccc(Nc3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: NNFNLGDHPRXDSH-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  375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 367.46, ALogP 5.09, HBA 5, HBD 3, PSA 75.86, QED 0.44
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 = 2715 nM (pChEMBL 5.570000171661377)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.41, ALogP 5.25, HBA 4, HBD 3, PSA 86.88, QED 0.41
Compound (SMILES): Cc1ccc(Nc2nc3cc(Nc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)ccc3o2)cc1.O=C(O)C(F)(F)F
InChIKey: PERBAYOMZYLICW-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  229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 500.58, ALogP 5.7, HBA 9, HBD 3, PSA 122.04, QED 0.25
Compound (SMILES): CN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1
InChIKey: PESIVUUPADYIOC-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using 3-butyryl-7-methoxycoumarin as substrate incubated for 30 mins prior to substrate addition measured up to 10 mins by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 = 9052 nM (pChEMBL 5.039999961853027)
Descriptors: MW 549.05, ALogP 4.92, HBA 9, HBD 2, PSA 91.33, QED 0.29
Compound (SMILES): Cl.NCC1(c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)CCCCC1
InChIKey: NHTLABYSRBACDI-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  14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 382.9, ALogP 4.66, HBA 4, HBD 3, PSA 87.82, QED 0.61
Compound (SMILES): COc1cc2c(cc1CCNCCCCNCCc1cc3c(cc1OC)CCCC3)CCCC2.CS(=O)(=O)O
InChIKey: OUDNPEUJPFEUAO-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 = 10998 nM (pChEMBL 4.960000038146973)
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: 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 = 10000 nM (pChEMBL 5)
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: 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 = 3315 nM (pChEMBL 5.480000019073486)
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: 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 = 565 nM (pChEMBL 6.25)
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: 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 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.44, ALogP 4.24, HBA 5, HBD 3, PSA 82.18, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1)C1CCCCC1
InChIKey: PVGCIRZUNIXBRI-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  164 nM (pChEMBL 6.784999847412109)
Descriptors: MW 555.64, ALogP 7.38, HBA 8, HBD 2, PSA 110.24, QED 0.21
Compound (SMILES): CCC(C)(CC)C(=O)n1ncc2c3c(N)nc(N)nc3ccc21
InChIKey: POASCSYGWGHSKP-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 = 5460 nM (pChEMBL 5.260000228881836)
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: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.53, ALogP 6.26, HBA 4, HBD 2, PSA 49.84, QED 0.32
Compound (SMILES): CC(C)(CNC(=O)C1CCN(CCOc2ccc(Cl)cc2)CC1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: OQKFZRDFMJEZHT-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  471 nM (pChEMBL 6.327000141143799)
Descriptors: MW 608.57, ALogP 6.34, HBA 6, HBD 3, PSA 103.37, QED 0.19
Compound (SMILES): C=CCNc1cc(-c2ccccn2)nc(-c2ccccn2)n1
InChIKey: OWLIRXAVKHDUIK-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 = 5025 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.34, ALogP 3.2, HBA 5, HBD 1, PSA 63.59, QED 0.73
Compound (SMILES): Cc1n[nH]c2cc(Nc3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)ccc12
InChIKey: OXGLMNZWQZATBE-UHFFFAOYSA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells in presence of ATPgammaS by SPR analysis
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 415.5, ALogP 3.98, HBA 7, HBD 3, PSA 90.99, QED 0.44
Compound (SMILES): Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
InChIKey: PPNYCLRMTDRLPD-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 = 6745 nM (pChEMBL 5.170000076293945)
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: 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 = 7532 nM (pChEMBL 5.119999885559082)
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: 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 = 422 nM (pChEMBL 6.380000114440918)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
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: 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 = 5604 nM (pChEMBL 5.25)
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: 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 = 5918 nM (pChEMBL 5.230000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: 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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 512.74, ALogP 7.32, HBA 4, HBD 2, PSA 42.52, QED 0.15
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: PRBCDLOWIVVYIJ-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  342 nM (pChEMBL 6.466000080108643)
Descriptors: MW 581.56, ALogP 5.14, HBA 10, HBD 4, PSA 172.03, QED 0.17
Compound (SMILES): CCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(C(=N)NCCCCCC)cc2)cc1.Cl
InChIKey: PXTOURHBUYAMJM-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 = 13079 nM (pChEMBL 4.880000114440918)
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: V-type proton ATPase subunit c' (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32842
Assay: PUBCHEM_BIOASSAY: Dose Response of Small Molecules that Regulate V-ATPase Proton Transport in Yeast using pHLuorin, Powder Set1. (Class of assay: confirmatory) 
Measurement: EC50  3534 nM (pChEMBL 5.452000141143799)
Descriptors: MW 392.82, ALogP 3.41, HBA 7, HBD 0, PSA 92.72, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3ccccn3)ccc12.Cl
InChIKey: OSKOUNNDHHFTQP-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Oc1ccc(-c2ccccc2)cc1CN1CCCCCC1
InChIKey: PYNTUDSNQFCTCG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.4, ALogP 4.44, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CS(=O)(=O)CCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIKey: OZZJDPJCYNDZKR-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  71 nM (pChEMBL 7.14900016784668)
Descriptors: MW 500, ALogP 5.28, HBA 6, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2ccc(Cl)cc2)N1
InChIKey: PAAHLTWCKCGCRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.72, ALogP 1.76, HBA 5, HBD 3, PSA 74.8, QED 0.71
Compound (SMILES): Cl.O=S(=O)(c1ccc2ccccc2c1)N1CCCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: PSXVNMOONDEIDA-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 = 2848 nM (pChEMBL 5.539999961853027)
Descriptors: MW 521.73, ALogP 4.99, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): CCCN1CCN(CCNC(=O)c2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1
InChIKey: RFMTZNWYEKFOMU-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  336 nM (pChEMBL 6.473999977111816)
Descriptors: MW 551.7, ALogP 5.51, HBA 8, HBD 3, PSA 94.65, QED 0.21
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1
InChIKey: QHKAIZZULJHVRC-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 403.92, ALogP 4.79, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): Nc1nc(O)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: QHUBQNFYSLRYQG-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.44, ALogP 1.13, HBA 8, HBD 5, PSA 196.04, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: QZXSTQQPLVADHR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: 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 = 3619 nM (pChEMBL 5.440000057220459)
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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 307.38, ALogP 2.49, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIKey: RGDJRIFMXHLNBX-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  180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 524.63, ALogP 5.21, HBA 8, HBD 3, PSA 100.64, QED 0.23
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: 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 = 2963 nM (pChEMBL 5.53000020980835)
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: 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 = 6698 nM (pChEMBL 5.170000076293945)
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: 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 = 5876 nM (pChEMBL 5.230000019073486)
Descriptors: MW 592.62, ALogP 8.32, HBA 4, HBD 2, PSA 42.52, QED 0.11