lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCc1ccc(Oc2ccccc2)cc1
InChIKey: MQOONXGYWYJEEH-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 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.66, ALogP 7.48, HBA 4, HBD 1, PSA 39.72, QED 0.17
Compound (SMILES): C(=N/Nc1nccc2sc(-c3ccccc3)cc12)\c1cccnc1
InChIKey: LRWWSNFTANQPQU-LPYMAVHISA-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  278 nM (pChEMBL 6.556000232696533)
Descriptors: MW 330.42, ALogP 4.8, HBA 5, HBD 1, PSA 50.17, QED 0.43
Compound (SMILES): Cc1cc(C(=O)Nc2nc(-c3ccccn3)nc3ccsc23)no1
InChIKey: MXDSGSQLVDMQQM-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 = 2771 nM (pChEMBL 5.559999942779541)
Descriptors: MW 337.36, ALogP 3.3, HBA 7, HBD 1, PSA 93.8, QED 0.62
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1.Cl
InChIKey: MXJUOYXSYWPMAR-IHFNEQFUSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): CCN(CC)CCCNc1nccc(N(C)c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)n1.O=C(O)C(F)(F)F
InChIKey: MXPUMQJDPQWXCU-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  705 nM (pChEMBL 6.1519999504089355)
Descriptors: MW 533.57, ALogP 6.19, HBA 6, HBD 3, PSA 85.42, QED 0.2
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1OC
InChIKey: MXWHNRXHBNXEFT-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 = 2372 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.38, ALogP 4.31, HBA 4, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1
InChIKey: LLVPDBRSUHNJQQ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to 5FW-labeled BPTF (unknown origin) expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.47, ALogP 3.55, HBA 7, HBD 3, PSA 108.48, QED 0.49
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
InChIKey: MYBHZNWJSKGXNY-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 252.32, ALogP 2.88, HBA 3, HBD 2, PSA 57.94, QED 0.69
Compound (SMILES): Cn1cc(-c2ccnc3[nH]c(-c4cccc(CNC5CCC(O)CC5)c4)cc23)cn1.O=C(O)C(F)(F)F
InChIKey: MYGYJWOTWQMAFN-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  177 nM (pChEMBL 6.751999855041504)
Descriptors: MW 401.51, ALogP 4.02, HBA 5, HBD 3, PSA 78.76, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: LFMKPWQUJBLWEK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.21, ALogP 3.71, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): Cn1c(Nc2cc(C(C)(C)C)on2)nc2cc(Nc3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)ccc21
InChIKey: LMABTRIYPBDTMI-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  114 nM (pChEMBL 6.942999839782715)
Descriptors: MW 546.66, ALogP 5.42, HBA 11, HBD 3, PSA 139.86, QED 0.23
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CCCn3ccnc3)c(=O)n2c1
InChIKey: MSFKGKOXQMOMLS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.53, ALogP 2.65, HBA 8, HBD 2, PSA 110.07, QED 0.36
Compound (SMILES): Cn1cc(-c2ccccc2C(=O)O)c(=O)c2cc(Cl)ccc21
InChIKey: MSGUHPSAKUJTSL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 313.74, ALogP 3.56, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc4oc5ccc(-c6[nH]c(-c7ccc(O)cc7)nc6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1
InChIKey: LFPPEIQRWSPQQB-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 636.71, ALogP 10.45, HBA 5, HBD 4, PSA 110.96, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2o1
InChIKey: LFUOKQQFJUOJQW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.46, ALogP 2.71, HBA 6, HBD 1, PSA 98.08, QED 0.69
Compound (SMILES): CC(C)CN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1
InChIKey: MSOZAKPHAYVLJC-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 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 362.52, ALogP 4.07, HBA 4, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F
InChIKey: MZEVSAQYMSPYAL-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 377.51, ALogP 4.32, HBA 4, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): COCCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: LNCQTACSQDTWBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.45, ALogP 3.41, HBA 8, HBD 1, PSA 82.8, QED 0.46
Compound (SMILES): Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: LNLGKPXCIJXZGA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5577 nM (pChEMBL 5.25)
Descriptors: MW 386.43, ALogP 3.38, HBA 7, HBD 0, PSA 92.72, QED 0.51
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCOCC1)OCO3.O=C(O)C(F)(F)F
InChIKey: LNYXKMNBTLZMTL-SNYZSRNZSA-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 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.5, ALogP 1.64, HBA 10, HBD 1, PSA 112.35, QED 0.43
Compound (SMILES): COc1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIKey: LODBZNCGZZUXFY-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 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 360.5, ALogP 5.01, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): COCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1Cl
InChIKey: MTSQFRNLEZFOKG-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  853 nM (pChEMBL 6.068999767303467)
Descriptors: MW 627.05, ALogP 7.41, HBA 8, HBD 2, PSA 102.67, QED 0.15
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1.Cl
InChIKey: LHVKKVONRKYMEZ-UQIIZPHYSA-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 = 9044 nM (pChEMBL 5.039999961853027)
Descriptors: MW 474.56, ALogP 3.08, HBA 7, HBD 4, PSA 110.71, QED 0.33
Compound (SMILES): COc1cccc(CCc2c(CCNCCCCCCNCCc3ccccc3)ccc(OC)c2OC)c1.Cl
InChIKey: LIFFDMAZTFIVOT-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 = 3338 nM (pChEMBL 5.480000019073486)
Descriptors: MW 518.74, ALogP 6.02, HBA 5, HBD 2, PSA 51.75, QED 0.19
Compound (SMILES): COCCNCc1cccc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)c1
InChIKey: NBFLVNYJWFSQQI-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  979 nM (pChEMBL 6.008999824523926)
Descriptors: MW 475.59, ALogP 7.17, HBA 5, HBD 2, PSA 55.41, QED 0.21
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)CC(C)O1
InChIKey: NBKLJDOWJLNSOU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.52, ALogP 2.83, HBA 6, HBD 3, PSA 124.62, QED 0.54
Compound (SMILES): COc1cccc2c(NCCNc3ccnc4c(OC)cccc34)ccnc12
InChIKey: OBEXOFONJDJASX-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 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): COc1cc2ccccc2cc1CCNCCCCNCCc1cc2ccccc2cc1OC.CS(=O)(=O)O
InChIKey: OBIRGAVUTFSGJV-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 456.63, ALogP 5.75, HBA 4, HBD 2, PSA 42.52, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)o1
InChIKey: OBJNNBMWUAKVOJ-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 413.52, ALogP 5.59, HBA 3, HBD 2, PSA 61.27, QED 0.45
Compound (SMILES): CC(C)(CNCc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: OBKFYTHSSJLJOY-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  257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 467.4, ALogP 6.22, HBA 4, HBD 3, PSA 73.83, QED 0.3
Compound (SMILES): Cc1cc(NC(c2ccc(Cl)cc2)c2ccc3cccnc3c2O)no1
InChIKey: KHODOHYLNGOJEK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.82, ALogP 5.09, HBA 5, HBD 2, PSA 71.18, QED 0.53
Compound (SMILES): Cc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: KOJCDDIULZQJJT-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.96, ALogP 3.74, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)COc1ccc2ccccc2c1CCNCCCCNCCc1c(OCC(F)(F)F)ccc2ccccc12
InChIKey: KAWPCBFZQAXQOU-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 = 6375 nM (pChEMBL 5.199999809265137)
Descriptors: MW 592.62, ALogP 7.62, HBA 4, HBD 2, PSA 42.52, QED 0.11
Compound (SMILES): Cc1nc(C)c(C2CCC(c3ccc(Cl)cc3)CC2)c(O)c1Cl
InChIKey: KAXKBGORPSMNKI-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 = 4809 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.29, ALogP 6.15, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc(Oc2ccccc2)cc1
InChIKey: KBAPFMBPXXRZKD-NDEPHWFRSA-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 = 3774 nM (pChEMBL 5.420000076293945)
Descriptors: MW 513.68, ALogP 5.74, HBA 5, HBD 1, PSA 54.04, QED 0.33
Compound (SMILES): Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12
InChIKey: KUXGPKHPAUIQQQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 12097 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.5, ALogP 1.56, HBA 8, HBD 2, PSA 77.91, QED 0.81
Compound (SMILES): Nc1nccc(-c2ccc3c(/C=C/c4ccccc4)cnc(N)c3c2)n1
InChIKey: JJWILIFLCHRBMY-VOTSOKGWSA-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 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 339.4, ALogP 4.03, HBA 5, HBD 2, PSA 90.71, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCN(c4ccncc4)CC3)cn2)cc1F.O=C(O)C(F)(F)F
InChIKey: JJWJYWDBDCQOKJ-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 = 2912 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.45, ALogP 3.5, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: KVBQCJXMSFJOFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccco3)cc2)no1
InChIKey: JKFJOGRDVPVUMJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.27, ALogP 6.03, HBA 6, HBD 1, PSA 90.39, QED 0.39
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(CCc1ccccc1)C(=O)c1ccco1
InChIKey: KVRONVFSLVQHAC-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 436.58, ALogP 5.22, HBA 4, HBD 1, PSA 62.55, QED 0.53
Compound (SMILES): COc1ccc(CCN2CCC(CN(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: JKRALBAWWDRRPL-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 418.59, ALogP 4.27, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Nc1ccnc(N2CCC(CCOc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)CC2)c1
InChIKey: KVYLHFXSOBMNBZ-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 = 5816 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.44, ALogP 5.94, HBA 5, HBD 1, PSA 64.27, QED 0.45
Compound (SMILES): COc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccnc(NCCC4CCCN4C)c3)ccc2c1.O=C(O)C(F)(F)F
InChIKey: JRPFQIZTAOAARA-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 = 23365 nM (pChEMBL 4.630000114440918)
Descriptors: MW 572.54, ALogP 8.17, HBA 5, HBD 2, PSA 66.07, QED 0.2
Compound (SMILES): Cl.OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: KQGJIKWDFWLCHO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.96, ALogP 4.66, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): Cc1cc(OCCCN2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1
InChIKey: JRXZXLRGUOCMDT-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 = 9843 nM (pChEMBL 5.010000228881836)
Descriptors: MW 600.04, ALogP 6.65, HBA 6, HBD 1, PSA 91.66, QED 0.2
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3nc2C(C)C)cc1
InChIKey: JSBOSQNHHOBMRZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli assessed as reduction in consumption of NADPH using DHF as substrate by fluorescence method
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 310.36, ALogP 2.38, HBA 7, HBD 2, PSA 112.83, QED 0.76
Compound (SMILES): COc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1
InChIKey: KRJOUGBAJCNBKK-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 319.37, ALogP 2.81, HBA 6, HBD 2, PSA 91.98, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccc(Br)cc4Br)cc13)CCCC2
InChIKey: JMXNMDSRGXWJAQ-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 = 3711 nM (pChEMBL 5.429999828338623)
Descriptors: MW 448.16, ALogP 6.01, HBA 3, HBD 1, PSA 48.14, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1
InChIKey: JTVHIQJYLQMKRA-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 261.41, ALogP 4.11, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CC(Oc1ccc(NC(=O)c2cccs2)cc1)C(=O)c1ccc(Cl)cc1
InChIKey: KYFSFPKFVYKTCB-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 385.87, ALogP 5.3, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): Cl.N=C(N)NN=Cc1c2ccccc2c(Cl)c2cc(Cl)ccc12
InChIKey: KTBIMQOXLRTPOJ-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 = 5619 nM (pChEMBL 5.25)
Descriptors: MW 331.21, ALogP 4.12, HBA 2, HBD 3, PSA 74.26, QED 0.29
Compound (SMILES): CN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc23)CC1
InChIKey: JIGGCYGJVLLBDQ-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 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.52, ALogP 5.35, HBA 6, HBD 1, PSA 66.15, QED 0.53
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: KZNPJKROIAHLGZ-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  81 nM (pChEMBL 7.0920000076293945)
Descriptors: MW 548.01, ALogP 4.78, HBA 10, HBD 4, PSA 172.03, QED 0.19
Compound (SMILES): Cc1cc(N2CCN(C3CCCCC3)CC2)nc2cccc(O)c12
InChIKey: KZNQZEDBPCRWRJ-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 325.46, ALogP 3.7, HBA 4, HBD 1, PSA 39.6, QED 0.91
Compound (SMILES): COc1ccc(Cn2ncc3c4c(N)nc(N)nc4ccc32)cc1OC
InChIKey: MHHUFJORPXSANW-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 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 350.38, ALogP 2.21, HBA 8, HBD 2, PSA 114.1, QED 0.58
Compound (SMILES): CC(C)NCc1ccc(OCc2cccc(COc3ccc(CNC(C)C)cc3I)c2)c(I)c1.Cl
InChIKey: MNWCUOZUKJPCQR-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 = 3411 nM (pChEMBL 5.46999979019165)
Descriptors: MW 684.4, ALogP 7.05, HBA 4, HBD 2, PSA 42.52, QED 0.2
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N(C)CCc3ccc(OC)c(OC)c3)c(F)cc2c1=O
InChIKey: MHYOLZRPLFWQHQ-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 456.51, ALogP 4.03, HBA 7, HBD 0, PSA 70, QED 0.45
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(OC)c(O)cc1Cl)NCC2
InChIKey: MIOCKRHUPUDHKN-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 377.87, ALogP 4.09, HBA 5, HBD 2, PSA 59.95, QED 0.79
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cc(C)ccc5s4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: LVCWXUFXLUNELM-SNYZSRNZSA-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 461.63, ALogP 5.05, HBA 6, HBD 2, PSA 57.62, QED 0.4
Compound (SMILES): O=c1nc(C=Cc2ccc(Br)cc2)oc2ccccc12
InChIKey: MIWSMVFRSRGVDM-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 328.17, ALogP 4.12, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): CCCOc1cc2c(cc1OCCC)C(C=Cc1ccc(Cl)cc1Cl)=NC(C)C2.Cl
InChIKey: LWCDVZJDTZEVET-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 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.39, ALogP 7.02, HBA 3, HBD 0, PSA 30.82, QED 0.45
Compound (SMILES): CC(C)Cn1c(N)cc(=O)n(C)c1=O
InChIKey: LWFXPSLZADQSSL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 197.24, ALogP -0.21, HBA 5, HBD 1, PSA 70.02, QED 0.71
Compound (SMILES): O=C(COc1ccccc1)Nn1cnc2ccccc21
InChIKey: MCTBXFJSGXTMMQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 267.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCCN4CCN(c5ccccc5F)CC4)cc23)c1
InChIKey: LCUDPYILJFKBKX-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 493.61, ALogP 4, HBA 7, HBD 1, PSA 62.63, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccncc2)cc1
InChIKey: LDFWEYVSIXIDAD-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 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CCCN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: MKKSZEUBFZKMQM-CSKARUKUSA-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 524.54, ALogP 7.39, HBA 2, HBD 1, PSA 39.34, QED 0.33
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21
InChIKey: LDKDGDIWEUUXSH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.54, ALogP 6.42, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): COc1cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc(OC)c1OC
InChIKey: MDRZBFNKPZFCGE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.46, ALogP 3.01, HBA 6, HBD 1, PSA 62.85, QED 0.73
Compound (SMILES): CCCCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3
InChIKey: MEBZGLZNIWIHGA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.39, ALogP 3.22, HBA 4, HBD 1, PSA 53.68, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1
InChIKey: MEDFKFHQIXAAGU-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 319.36, ALogP 3.47, HBA 4, HBD 1, PSA 67.05, QED 0.8
Compound (SMILES): CCCN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: MEMXTTZWRJOEIN-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 = 4356 nM (pChEMBL 5.360000133514404)
Descriptors: MW 376.55, ALogP 4.61, HBA 4, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): CCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: MERKNHZUJWLORD-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 348.49, ALogP 3.83, HBA 4, HBD 1, PSA 31.4, QED 0.54
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: MEUVBYOWCXHDLY-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 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(CC5CCCO5)cnc4c3)cc2)c1
InChIKey: LSBXZKKKSBFPTB-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 = 8589 nM (pChEMBL 5.070000171661377)
Descriptors: MW 482.58, ALogP 4.56, HBA 6, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@H](O)CN3CCC(NCc4ccc5c(c4C)OCCO5)CC3)c2n1.Cl
InChIKey: LYOOXKBOHWHVCZ-VZYDHVRKSA-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 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 464.57, ALogP 3.01, HBA 8, HBD 2, PSA 88.97, QED 0.55
Compound (SMILES): N#Cc1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12
InChIKey: MLRFWAUKRGIPTK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.35, ALogP 3.42, HBA 5, HBD 1, PSA 80.52, QED 0.62
Compound (SMILES): Cc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2O)o1
InChIKey: MFSXUZSBFVWAKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.4, ALogP 3.76, HBA 7, HBD 1, PSA 85.45, QED 0.42
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1F
InChIKey: MGAJFDXBBJDXDR-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 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 665.72, ALogP 7.98, HBA 8, HBD 2, PSA 96.68, QED 0.12
Compound (SMILES): COc1cc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)c2cc1OC.Cl
InChIKey: MMYWCOYIFMCIMW-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 = 3163 nM (pChEMBL 5.5)
Descriptors: MW 400.48, ALogP 5.75, HBA 6, HBD 2, PSA 68.3, QED 0.43
Compound (SMILES): Nc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: MTXGSGLDYXIXFF-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase supercoiling activity
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.49, ALogP 5.6, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: LOQNUBSFUPCIAL-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 391.49, ALogP 4.52, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LJOQGZACKSYWCH-WZBLMQSHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: MPEZJSYGXVVBLY-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 343.39, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): CC1CN(C(=O)c2sc3ccccc3c2Cl)CC(C)O1
InChIKey: LJXMGMZOYDGWON-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 309.82, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NC2CCCCC2)cc1
InChIKey: LKAMDZUYTXTHDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.42, ALogP 4.35, HBA 5, HBD 1, PSA 63.59, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cn1
InChIKey: MPUUTGILUJDKKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in Chinese hamster lung cells after 6 to 7 mins by patch clamp assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 355.42, ALogP 2.8, HBA 6, HBD 1, PSA 95.17, QED 0.77
Compound (SMILES): COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIKey: LRHYVKQRVLNDPQ-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 = 2549 nM (pChEMBL 5.590000152587891)
Descriptors: MW 458.56, ALogP 3.68, HBA 7, HBD 1, PSA 79.64, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCN(c4ccncc4)CC3)cc2)cc1F.O=C(O)C(F)(F)F
InChIKey: LRLFYACOESQOBJ-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 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 390.46, ALogP 4.11, HBA 4, HBD 1, PSA 48.47, QED 0.73