lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1
InChIKey: GWIPCEOWCIIIRZ-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 = 6109 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.66, ALogP 3.98, HBA 4, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): CCOc1cc(Cl)c(C(C)NC(=O)c2ccccc2)cc1OCC
InChIKey: LAXUZBKJDUGZGQ-UHFFFAOYSA-N
Target: 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 347.84, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC(C)(CNC(=O)C1CCN(CCOCc2ccccc2)CC1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: BDYMCOCLCQTUAC-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  734 nM (pChEMBL 6.133999824523926)
Descriptors: MW 588.15, ALogP 5.82, HBA 6, HBD 3, PSA 103.37, QED 0.19
Compound (SMILES): Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: BGBCRYMRFYPGIJ-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 = 2926 nM (pChEMBL 5.53000020980835)
Descriptors: MW 406.85, ALogP 3.72, HBA 7, HBD 0, PSA 92.72, QED 0.49
Compound (SMILES): Cc1ccc(-n2cc(CNCC3CCN(CCO)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: BVORMTXTNBXTKS-UHFFFAOYSA-N
Target: 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 = 5945 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.55, ALogP 3.78, HBA 5, HBD 2, PSA 53.32, QED 0.58
Compound (SMILES): CC(C)N(C)C(=O)n1cnc(S(=O)(=O)C2CC3CCC2C3)n1
InChIKey: INSZZQSHKBONKI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.42, ALogP 1.55, HBA 6, HBD 0, PSA 85.16, QED 0.84
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1
InChIKey: ASKCBXWBXOEPCF-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.48, ALogP 4.05, HBA 5, HBD 1, PSA 40.63, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: IIQVVKGARVTVFT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.77, ALogP 2.65, HBA 3, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=C(NC1CCCC1)c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: HTVRCTNPJQRBFZ-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 445.53, ALogP 5.14, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CC(Cc1ccc(COc2ccc(CC(CO)NCCc3cccc(Cl)c3)cc2)cc1)NCCc1cccc(Cl)c1.Cl
InChIKey: UCKYJILXRGAYAH-UHFFFAOYSA-N
Target: 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 591.62, ALogP 7.07, HBA 4, HBD 3, PSA 53.52, QED 0.13
Compound (SMILES): CC(C)Oc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)s3)cc1F)CCN(C)CC2.Cl
InChIKey: OEOLVOVPMXJFIA-UHFFFAOYSA-N
Target: 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 = 7255 nM (pChEMBL 5.139999866485596)
Descriptors: MW 509.07, ALogP 5.83, HBA 5, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): CN1CCN(Cc2cccc(-c3ccc4c(Nc5cc(O)c(Cl)cc5F)ccnc4c3)c2)CC1
InChIKey: YSQYVHHXTUGCDR-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  762 nM (pChEMBL 6.118000030517578)
Descriptors: MW 476.98, ALogP 5.89, HBA 5, HBD 2, PSA 51.63, QED 0.38
Compound (SMILES): Cc1occc1C(=O)Nc1nc(-c2ccccn2)nc2ccsc12
InChIKey: UPKIGBMYVJKTHD-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 = 2659 nM (pChEMBL 5.579999923706055)
Descriptors: MW 336.38, ALogP 3.91, HBA 6, HBD 1, PSA 80.91, QED 0.61
Compound (SMILES): CCc1cccc(-n2c(=O)c3cccnc3n2CC(=O)NCc2ccccc2Cl)c1
InChIKey: SSFXCWBHAIWADS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.9, ALogP 3.72, HBA 5, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O=S(=O)(O)O
InChIKey: ZYCWGZVLCXRARB-HZQSTTLBSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(-c3cccc(O)c3)cc3[nH]ncc23)cc1
InChIKey: PFCYMRNLHHRTOO-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  478 nM (pChEMBL 6.321000099182129)
Descriptors: MW 354.37, ALogP 4.06, HBA 4, HBD 3, PSA 101.8, QED 0.52
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)c1.Cl
InChIKey: PVIJLISKCLQEEC-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  74 nM (pChEMBL 7.13100004196167)
Descriptors: MW 432.89, ALogP 2.66, HBA 8, HBD 3, PSA 139.96, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: UVEAVIUKAOQFMX-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  44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 548.01, ALogP 4.78, HBA 10, HBD 4, PSA 172.03, QED 0.19
Compound (SMILES): Cn1ncc2ccc(Nc3nccc(-c4ccc5c(c4)c(N)nn5C)n3)cc21
InChIKey: VORLETARIHEPRV-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 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.42, ALogP 3.24, HBA 8, HBD 2, PSA 99.47, QED 0.51
Compound (SMILES): Cc1nnc2c(NC(=O)NC(C)C)cc3cc(-c4ccc(CN5CCCCC5)cc4)ccc3n12
InChIKey: VXDPWOJLAGPNPK-UHFFFAOYSA-N
Target: 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 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.59, ALogP 5.37, HBA 5, HBD 2, PSA 74.56, QED 0.42
Compound (SMILES): CCC(CN1C(=N)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1
InChIKey: PSNGTIQWNUJCAN-UHFFFAOYSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum DC6 plasmepsin-5 using DABCYL-GNKRTLAQKQG-EDANS as substrate measured every 15 mins of 75 mins by fluorescence assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.5, ALogP 4.49, HBA 2, HBD 2, PSA 56.19, QED 0.66
Compound (SMILES): CC(C)n1cc(CN2CCCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cn1
InChIKey: RCEPLTQHRCQLIM-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 441.58, ALogP 5.46, HBA 4, HBD 2, PSA 65.95, QED 0.42
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: XBSGWVTXAJRWKB-LMSSTIIKSA-N
Target: 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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 566.77, ALogP 4, HBA 6, HBD 3, PSA 103.67, QED 0.34
Compound (SMILES): CCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12
InChIKey: VLKINHYSSJUMMG-UHFFFAOYSA-N
Target: 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 = 5243 nM (pChEMBL 5.28000020980835)
Descriptors: MW 306.41, ALogP 4.44, HBA 4, HBD 1, PSA 53.12, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)N3CCc4cc(Cl)c(N5CCN(C)CC5)cc43)cc2)ccc1C#N
InChIKey: XDAOATPVXSNOSV-UHFFFAOYSA-N
Target: 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 = 4688 nM (pChEMBL 5.329999923706055)
Descriptors: MW 486.02, ALogP 5.53, HBA 4, HBD 1, PSA 62.61, QED 0.53
Compound (SMILES): Cl.N[C@@H](CCNC1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccc(F)c(F)c1
InChIKey: XEBRCBLTUHLDNN-LMOVPXPDSA-N
Target: 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 = 3322 nM (pChEMBL 5.480000019073486)
Descriptors: MW 427.46, ALogP 4.5, HBA 3, HBD 2, PSA 41.29, QED 0.64
Compound (SMILES): Cc1c(CNCCCNc2nc3ccccc3[nH]2)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: MTLXVFPJFDKVOT-UHFFFAOYSA-N
Target: 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 = 6131 nM (pChEMBL 5.210000038146973)
Descriptors: MW 402.33, ALogP 5.25, HBA 3, HBD 4, PSA 68.53, QED 0.32
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: AJTRJQIZPALDQC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.49, ALogP 4.7, HBA 2, HBD 1, PSA 28.78, QED 0.71
Compound (SMILES): CC(CO)(CO)NCc1cc2ccc3ccsc3c2c2ccccc12.CS(=O)(=O)O
InChIKey: IJOUOKRFCOUIIS-UHFFFAOYSA-N
Target: 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 = 2889 nM (pChEMBL 5.539999961853027)
Descriptors: MW 351.47, ALogP 4.04, HBA 4, HBD 3, PSA 52.49, QED 0.48
Compound (SMILES): c1ccc(CSC2=NNC(c3ccccn3)S2)cc1
InChIKey: IQZPEFTWPLGMGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.41, ALogP 3.62, HBA 5, HBD 1, PSA 37.28, QED 0.94
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
InChIKey: QCGAHSHQTXYFSB-UHFFFAOYSA-N
Target: 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 = 5439 nM (pChEMBL 5.260000228881836)
Descriptors: MW 432.92, ALogP 3.71, HBA 6, HBD 2, PSA 74.56, QED 0.51
Compound (SMILES): COc1ccc(CNC2Cc3ccccc3C2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: QCQKJUNDWVMEFS-UHFFFAOYSA-N
Target: 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 = 4757 nM (pChEMBL 5.320000171661377)
Descriptors: MW 523.67, ALogP 4.13, HBA 5, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)n[nH]1
InChIKey: ZDLDYIJALYZMCW-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  76 nM (pChEMBL 7.11899995803833)
Descriptors: MW 343.78, ALogP 2.75, HBA 6, HBD 4, PSA 121.61, QED 0.56
Compound (SMILES): COc1cc(NCC(O)CNc2cc(OC)c3ccccc3n2)nc2ccccc12
InChIKey: MZKLUKXVYOGJTF-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 = 4474 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.47, ALogP 3.69, HBA 7, HBD 3, PSA 88.53, QED 0.41
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(C5CCCCC5)cnc4c3)cc2)c1
InChIKey: RCXKMZSCFFOGCY-UHFFFAOYSA-N
Target: 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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 480.61, ALogP 5.88, HBA 5, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): CCCCCCCCN1CCN(CCCCCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: MTLVXKGOTVBROY-UHFFFAOYSA-N
Target: 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 = 6083 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.74, ALogP 7.34, HBA 4, HBD 1, PSA 31.4, QED 0.18
Compound (SMILES): CN1CCN(CCCN(Cc2ccc(-c3ccc(CNC4CCCC4)cc3)cc2)C(=O)CCC2CCCC2)CC1.O=C(O)C(F)(F)F
InChIKey: ZNGUKDADOLHAOR-UHFFFAOYSA-N
Target: 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 = 3011 nM (pChEMBL 5.519999980926514)
Descriptors: MW 544.83, ALogP 6.32, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): CN1CCCN(Cc2cccc(-c3ccc(CNC(=O)c4cccc(Cl)c4)c(F)c3)c2)CC1.O=C(O)C(F)(F)F
InChIKey: WYMDMQVNCPSAKJ-UHFFFAOYSA-N
Target: 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 = 7787 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466, ALogP 5.21, HBA 3, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccc2)c2ccccc2n1.Cl
InChIKey: QYRHKXPDGCWSIH-UHFFFAOYSA-N
Target: 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 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.4, ALogP 5.43, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): COc1ccc2nc(NC(N)=NC(=O)Nc3ccccc3)nc(C)c2c1
InChIKey: XAVPMMOTFNOEMA-UHFFFAOYSA-N
Target: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.38, ALogP 2.91, HBA 4, HBD 3, PSA 114.52, QED 0.49
Compound (SMILES): CCCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCCC)ccc2ccccc12.CS(=O)(=O)O
InChIKey: NPVCKYNGNLWWLY-UHFFFAOYSA-N
Target: 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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 512.74, ALogP 7.32, HBA 4, HBD 2, PSA 42.52, QED 0.15
Compound (SMILES): Br.CCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: OOJPLVZRYCGZCN-UHFFFAOYSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.46, ALogP 4.31, HBA 2, HBD 1, PSA 28.78, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: NMASMBWBAZCNKJ-UHFFFAOYSA-N
Target: 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 373.41, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): Cc1[nH]c(C)c(-c2ccc(Oc3ccc(Cl)cc3)cc2)c(=O)c1C
InChIKey: SBYRYCWKVPVRTO-UHFFFAOYSA-N
Target: 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 = 8101 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.82, ALogP 5.41, HBA 2, HBD 1, PSA 42.09, QED 0.69
Compound (SMILES): Cl.N=C(N)NN=Cc1c2ccccc2c(Cl)c2ccc(Cl)cc12
InChIKey: XKFMIHBFWWOQER-UHFFFAOYSA-N
Target: 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 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 331.21, ALogP 4.12, HBA 2, HBD 3, PSA 74.26, QED 0.29
Compound (SMILES): COc1cccc(OC)c1CN1CCC(N(C)CCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1
InChIKey: WOYDDWUUHPCEGI-UHFFFAOYSA-N
Target: 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 = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 670.94, ALogP 8.32, HBA 7, HBD 1, PSA 66.51, QED 0.14
Compound (SMILES): CC(C)CNCc1cccc(-c2ccc(CN(CCCN3CCN(C)CC3)C(=O)CCC3CCCC3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: SEHCHYURLNAVOE-UHFFFAOYSA-N
Target: 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 = 3653 nM (pChEMBL 5.440000057220459)
Descriptors: MW 532.82, ALogP 6.04, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): CS(=O)(=O)O.c1ccc2c(CNCCCCCCNCc3c(OCC4CC4)ccc4ccccc34)c(OCC3CC3)ccc2c1
InChIKey: UFQVRASZSGWDHE-UHFFFAOYSA-N
Target: 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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 536.76, ALogP 8.01, HBA 4, HBD 2, PSA 42.52, QED 0.13
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: XHZWSEKMWHOSAC-UHFFFAOYSA-N
Target: 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 421.37, ALogP 4.3, HBA 5, HBD 2, PSA 57.18, QED 0.57
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIKey: PVGGIVADBWZTGR-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 610.65, ALogP 6.28, HBA 8, HBD 2, PSA 118.35, QED 0.21
Compound (SMILES): N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(C2CCCCC2)c1=O
InChIKey: WTAVOSVJMMSCTR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.26, ALogP 3.92, HBA 5, HBD 1, PSA 83.09, QED 0.79
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F
InChIKey: YDMCNKUCKHWGIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.22, ALogP 5.79, HBA 3, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCCCN3CC(C)CC(C)C3)c([N+](=O)[O-])c2)c1
InChIKey: LRAMWMMVZIGQPU-UHFFFAOYSA-N
Target: 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 440.54, ALogP 4.64, HBA 6, HBD 2, PSA 96.74, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: CMTZXCREJMUZHB-UHFFFAOYSA-N
Target: 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 327.7, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccc(Cl)cc4)cc13)CCCC2
InChIKey: APFRPSBWVSEADR-UHFFFAOYSA-N
Target: 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 = 4092 nM (pChEMBL 5.389999866485596)
Descriptors: MW 324.81, ALogP 5.14, HBA 3, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=N)cc1
InChIKey: APMHAUXGTHQWRF-UHFFFAOYSA-N
Target: 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 479.54, ALogP 3.31, HBA 7, HBD 2, PSA 101.48, QED 0.35
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1
InChIKey: AZZXQPIFKYDBCE-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 367.53, ALogP 5.1, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): NC[C@H]1CC[C@]2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: WAFZISBSKUIZLT-PDIZPCIFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 293.41, ALogP 2.96, HBA 4, HBD 1, PSA 53.71, QED 0.76
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N(C)c3ccc(F)cc3)n2)cc1
InChIKey: CUBZFEJWCZIFHI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.46, ALogP 4.75, HBA 5, HBD 0, PSA 59.23, QED 0.57
Compound (SMILES): C[C@H](Cc1ccc(OCCCCCCOc2ccc(C[C@@H](C)N[C@H](C)c3ccccc3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIKey: CUYNRCSINXJENB-UPUMOWCGSA-N
Target: 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 = 3702 nM (pChEMBL 5.429999828338623)
Descriptors: MW 643.31, ALogP 8.89, HBA 5, HBD 3, PSA 62.75, QED 0.08
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc5c(c4)CCC5)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: BCQAEPLUDGRESN-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  85 nM (pChEMBL 7.071000099182129)
Descriptors: MW 553.63, ALogP 4.61, HBA 10, HBD 4, PSA 172.03, QED 0.19
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1
InChIKey: BJWCFFZTMUBHLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.32, ALogP 5.03, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)c2c1
InChIKey: BNNMDKYHPHMEMU-LOSJGSFVSA-N
Target: 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 = 3186 nM (pChEMBL 5.5)
Descriptors: MW 492.55, ALogP 2.79, HBA 8, HBD 2, PSA 99.87, QED 0.52
Compound (SMILES): CCOc1ccccc1CNc1nccc(NCc2ccc(Cl)cc2Cl)n1
InChIKey: QXYPXKRJRYCLSR-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 403.31, ALogP 5.41, HBA 5, HBD 2, PSA 59.07, QED 0.53
Compound (SMILES): C=CCc1cc(OC)ccc1OCCCOc1c(C)nc(N)nc1N.Cl
InChIKey: LFTSKRTVHIBACV-UHFFFAOYSA-N
Target: 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 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.42, ALogP 2.53, HBA 7, HBD 2, PSA 105.51, QED 0.53
Compound (SMILES): Brc1ccc(Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1
InChIKey: NVDLICVFRRZMPR-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.17, ALogP 6.64, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CCOc1cc(Br)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIKey: IPXGOPWZGKLOMJ-UHFFFAOYSA-N
Target: 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 422.32, ALogP 4.75, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): Clc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: TYMAQOZPKMPEEI-UHFFFAOYSA-N
Target: 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 325.62, ALogP 4.77, HBA 3, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: IYLLULUTZPKQBW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2Cl
InChIKey: NQHIDPMLUMTPJU-ATTMEURXSA-N
Target: 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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 501.07, ALogP 5.29, HBA 6, HBD 2, PSA 63.19, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12
InChIKey: NJNKZMOPGWSRLN-UHFFFAOYSA-N
Target: 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 426.54, ALogP 4.88, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(Cc3ccc(Cl)c(Cl)c3)C(=O)CN(C)C)cs2)cc1.O=C(O)C(F)(F)F
InChIKey: UQDQVDDHDBDAPX-UHFFFAOYSA-N
Target: 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 = 4782 nM (pChEMBL 5.320000171661377)
Descriptors: MW 519.54, ALogP 6.1, HBA 5, HBD 1, PSA 48.47, QED 0.29
Compound (SMILES): CC1(CCN2CCC(c3c[nH]c4cnccc34)CC2)CCCc2c(Br)cccc2C1=O.Cl
InChIKey: NFAJNWGIMFBZCU-UHFFFAOYSA-N
Target: 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 = 3393 nM (pChEMBL 5.46999979019165)
Descriptors: MW 480.45, ALogP 6.12, HBA 3, HBD 1, PSA 48.99, QED 0.46
Compound (SMILES): Cc1cc(OCCN2CCCCC2)ccc1NC(=O)c1cccc2c(=O)n(Cc3ccc(Cl)cc3)cnc12
InChIKey: PDBGYRXSNWMULZ-UHFFFAOYSA-N
Target: 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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 531.06, ALogP 5.52, HBA 6, HBD 1, PSA 76.46, QED 0.32
Compound (SMILES): Br.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2I
InChIKey: NOTSXXHENAAMDK-BJNIXZILSA-N
Target: 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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 592.52, ALogP 5.25, HBA 6, HBD 2, PSA 63.19, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(N2CCN(c3ccncc3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: KGVDUWVAIZLVIZ-UHFFFAOYSA-N
Target: 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 = 3301 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.51, ALogP 4.15, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: JRVWIILYWSBUMC-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49796 nM (pChEMBL 4.302999973297119)
Descriptors: MW 475.63, ALogP 5.11, HBA 5, HBD 3, PSA 69.75, QED 0.48
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccncc4)cc23)cc1.O=C(O)C(F)(F)F
InChIKey: VQMRLQKYMGGQNL-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  207 nM (pChEMBL 6.684000015258789)
Descriptors: MW 393.47, ALogP 2.53, HBA 5, HBD 3, PSA 113.76, QED 0.47
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C
InChIKey: MBEIKKKHBAEUDD-LADGPHEKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 36310 nM (pChEMBL 4.440000057220459)
Descriptors: MW 498.65, ALogP 2.29, HBA 6, HBD 3, PSA 103.67, QED 0.42
Compound (SMILES): CCCCCC(NCCCC)c1ccc(OCCOc2ccc(C(CCCCC)NCCCC)cc2)cc1.Cl
InChIKey: VKWPZRDGBVOCKV-UHFFFAOYSA-N
Target: 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 = 3798 nM (pChEMBL 5.420000076293945)
Descriptors: MW 524.83, ALogP 9.17, HBA 4, HBD 2, PSA 42.52, QED 0.14
Compound (SMILES): COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIKey: MMCLWABKTOJBTO-UHFFFAOYSA-N
Target: 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 = 4658 nM (pChEMBL 5.329999923706055)
Descriptors: MW 485.99, ALogP 4.6, HBA 6, HBD 1, PSA 55.85, QED 0.53
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(Nc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cccc2cccnc12
InChIKey: HAMQXKBJRDLTTN-UHFFFAOYSA-N
Target: 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 = 2319 nM (pChEMBL 5.630000114440918)
Descriptors: MW 443.57, ALogP 5.3, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIKey: ABOGBSWBGACBGA-UHFFFAOYSA-N
Target: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.31, ALogP 5.4, HBA 4, HBD 0, PSA 45.81, QED 0.57
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)C2
InChIKey: JFEIECKPYMIBAC-AHKZPQOWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 538.71, ALogP 3.57, HBA 6, HBD 3, PSA 103.67, QED 0.39
Compound (SMILES): Br.C[C@@H](COc1ccc(-c2ccccc2)cc1)CON1C(N)=NC(N)=NC1(C)C
InChIKey: KSFDKPLCJQXFTC-RSAXXLAASA-N
Target: 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 = 4378 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.48, ALogP 2.98, HBA 7, HBD 2, PSA 98.46, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12
InChIKey: FXHQPYDEYABRMX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.34, ALogP 3.82, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): CC(=O)N(Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1)Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1
InChIKey: FXIRTKNQSRVXHH-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 = 4272 nM (pChEMBL 5.369999885559082)
Descriptors: MW 630.7, ALogP 8.07, HBA 3, HBD 2, PSA 44.37, QED 0.13