lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: URIFTLQWGKMTKA-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 = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: QVNAHIYRPRUQQY-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 487.77, ALogP 6.43, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3850 nM (pChEMBL 5.414999961853027)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1Cl
InChIKey: RUPCNQRICRCGRU-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 389.8, ALogP 3.67, HBA 7, HBD 1, PSA 95.71, QED 0.69
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: RVCMOXTVFYPAQP-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 470.59, ALogP 4.87, HBA 4, HBD 2, PSA 43.53, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: SCUWNIHBUXBXKG-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): O=C(CCc1ccco1)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1
InChIKey: SQSMBCLFXHSESJ-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 400.95, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COCCn1c(C)nc2ccccc2c1=O
InChIKey: SLRRNHXGUZBHNV-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 218.26, ALogP 1.35, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: URIFTLQWGKMTKA-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 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1Cl
InChIKey: RUPCNQRICRCGRU-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.8, ALogP 3.67, HBA 7, HBD 1, PSA 95.71, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: SCUWNIHBUXBXKG-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human reticulocyte N-terminally His6-tagged 15-lipoxygenase-1 assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human reticulocyte N-terminally His6-tagged 15-lipoxygenase-2 assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl.Cl
InChIKey: UMCVCEAQKHLLKH-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 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc(NC(=O)Nc3ccc4ccccc4c3)c(F)c2)c2cnc(NCCN3CCOCC3)nc21.O=C(O)C(F)(F)F
InChIKey: STSORQYVDHRJKA-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  860 nM (pChEMBL 6.065999984741211)
Descriptors: MW 540.6, ALogP 4.71, HBA 8, HBD 3, PSA 109.23, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2
InChIKey: STTWKFOLQDODCV-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 344.83, ALogP 4.27, HBA 4, HBD 2, PSA 56.73, QED 0.86
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: USPCJOUIOCBQEX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 547.64, ALogP 3.67, HBA 8, HBD 3, PSA 145.53, QED 0.27
Compound (SMILES): O=C(NCCCN1CCC(N2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1
InChIKey: SNLLGJBMDQWSKR-UHFFFAOYSA-N
Target: 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 462.43, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Oc1ccc(-c2cc(-c3ccc(O)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: VXJWCJHMLDRQIN-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 340.38, ALogP 4.89, HBA 4, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): CCOc1ccc(-c2nonc2NC(=O)c2ccco2)cc1OCC
InChIKey: UZSGUDUSBXVMBH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.34, ALogP 3.38, HBA 7, HBD 1, PSA 99.62, QED 0.7
Compound (SMILES): CC(C)(CN)c1cc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)o1.Cl
InChIKey: VRRAZQIYCPSTPW-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  13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 342.83, ALogP 4.6, HBA 4, HBD 2, PSA 72.28, QED 0.73
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIKey: VRSINMROUNVKEL-UHFFFAOYSA-N
Target: V-type proton ATPase subunit c' (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32842
Assay: PUBCHEM_BIOASSAY: Dose Response with BCECF Assay for V-ATPase inhibitors that increase vacuolar pH, Powder Set 1. (Class of assay: confirmatory) 
Measurement: EC50  390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 394.36, ALogP 3.04, HBA 7, HBD 0, PSA 92.72, QED 0.5
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc(-c3cccc(CN4CCCC4)c3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: VXYKQXOVRYBNKD-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 = 7613 nM (pChEMBL 5.119999885559082)
Descriptors: MW 381.48, ALogP 5.07, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: VYONLBNTDBNJTH-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 = 7705 nM (pChEMBL 5.110000133514404)
Descriptors: MW 465, ALogP 4.67, HBA 5, HBD 3, PSA 73.41, QED 0.37
Compound (SMILES): CC(C)(CNCCOc1ccc(Cl)cc1)c1nc(-c2ccnc(N)n2)c(-c2ccc(Cl)c(O)c2)[nH]1.Cl
InChIKey: VSUPZJBKZWSVDC-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  755 nM (pChEMBL 6.122000217437744)
Descriptors: MW 513.43, ALogP 5.07, HBA 7, HBD 4, PSA 121.97, QED 0.23
Compound (SMILES): COc1ccc(CCNCCCCCCNCCc2ccc(Cl)cc2)c(Cl)c1OC.Cl
InChIKey: UUOSQXFBEMVSGM-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 = 3859 nM (pChEMBL 5.409999847412109)
Descriptors: MW 453.45, ALogP 5.54, HBA 4, HBD 2, PSA 42.52, QED 0.35
Compound (SMILES): COc1cc2nc(-c3ccc(Br)cc3)cc(N)c2cc1OC
InChIKey: VMONNPUZRUPTQF-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 = 4562 nM (pChEMBL 5.340000152587891)
Descriptors: MW 359.22, ALogP 4.26, HBA 4, HBD 1, PSA 57.37, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1
InChIKey: VMUGXQGHCWYMHK-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 495.07, ALogP 4.07, HBA 5, HBD 2, PSA 67.5, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIKey: VZVZSYKIWZHYQN-UHFFFAOYSA-N
Target: 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 395.89, ALogP 3.28, HBA 6, HBD 2, PSA 63.88, QED 0.49
Compound (SMILES): COc1ccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: VZZHRNXKXBUANI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OC(=O)C=Cc3ccccc3)cc12
InChIKey: VNJSYWPAPLJIMK-UHFFFAOYSA-N
Target: 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 459.93, ALogP 6.39, HBA 5, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2Cl)CC1
InChIKey: WAJRMNVRKFRENQ-UHFFFAOYSA-N
Target: 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 = 7071 nM (pChEMBL 5.150000095367432)
Descriptors: MW 503, ALogP 4.82, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): Br.N=C1N=C(N)NC2(CCCCC2)N1OCCCOc1cccc2ccccc12
InChIKey: UVMDGWCXKGYUAZ-UHFFFAOYSA-N
Target: 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 = 6081 nM (pChEMBL 5.21999979019165)
Descriptors: MW 381.48, ALogP 3.36, HBA 5, HBD 3, PSA 95.96, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12
InChIKey: UVUCEFFMTRFLDP-UHFFFAOYSA-N
Target: 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 456.98, ALogP 5.34, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: VNPSCALFPKNZCE-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  67 nM (pChEMBL 7.173999786376953)
Descriptors: MW 440.46, ALogP 2.88, HBA 10, HBD 4, PSA 145.91, QED 0.21
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: VNQRKXBVYNUBOR-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  84 nM (pChEMBL 7.076000213623047)
Descriptors: MW 571.69, ALogP 4.57, HBA 10, HBD 4, PSA 172.03, QED 0.21
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cncs3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VUHUFXYMOCQDNL-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 398.85, ALogP 4.99, HBA 5, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): COc1ccc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cc1OC
InChIKey: UVXZEDMTBRPOPY-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 480.01, ALogP 5.37, HBA 5, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C.O=CO
InChIKey: VUKNYMYBSMXQAF-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  133 nM (pChEMBL 6.875999927520752)
Descriptors: MW 425.51, ALogP 3.18, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4[nH]c5ccccc5c4-c4ccccc4)CC3)c2c1
InChIKey: UWHHFGJXXJGADN-LJAQVGFWSA-N
Target: 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 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 520.63, ALogP 5.32, HBA 5, HBD 3, PSA 90.48, QED 0.27
Compound (SMILES): CC(=O)Nc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1
InChIKey: VOKMGBFTXWFEQZ-UHFFFAOYSA-N
Target: 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 349.53, ALogP 4.7, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl.Cl
InChIKey: VOTSDCGUYAGUNS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 394.69, ALogP 3.03, HBA 7, HBD 2, PSA 98.46, QED 0.57
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(CN3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIKey: WCBOACDDHRCZSB-UHFFFAOYSA-N
Target: 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 = 9715 nM (pChEMBL 5.010000228881836)
Descriptors: MW 475.66, ALogP 4.55, HBA 4, HBD 1, PSA 52.65, QED 0.52