lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1
InChIKey: BCRKWGHGOSJYJB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.34, ALogP 4.36, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C)c(C)cc2O)CC1
InChIKey: BWFJFDFSCPJWFL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.44, ALogP 3.34, HBA 4, HBD 1, PSA 35.94, QED 0.93
Compound (SMILES): CCOC(=O)c1cnc2c3c(ccc2c1O)CCCC3
InChIKey: YVDGIGVQTHQLDP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.32, ALogP 3, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): Cc1ccc(CSCc2ccc(C(=O)NC3CC3)o2)cc1
InChIKey: WTMDQRUYOZURPG-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 301.41, ALogP 3.91, HBA 3, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CC(NCc1ccccc1)c1cc(Cl)ccc1O
InChIKey: WRZDLRLFAQCKBJ-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 261.75, ALogP 3.9, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): c1ccc2cc3c(Nc4ccc(N5CCOCC5)cc4)ccnc3cc2c1
InChIKey: BFLBDFBTHQVGNL-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.44, ALogP 4.97, HBA 4, HBD 1, PSA 37.39, QED 0.53
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccc(Br)cc2)c2ccccc21
InChIKey: OCRPJJVCTSPKOU-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.33, ALogP 6.7, HBA 3, HBD 1, PSA 32.59, QED 0.48
Compound (SMILES): CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O
InChIKey: FCFNRCROJUBPLU-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1111.34
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)cc1Cl
InChIKey: NARDPMGENFYXQE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.99, ALogP 5.56, HBA 6, HBD 0, PSA 65.7, QED 0.37
Compound (SMILES): Br.Cc1ccc(C)c(-c2csc(Nc3ccc(C)c(C)c3)n2)c1
InChIKey: VDTPEWDKHZJJNC-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 308.45, ALogP 5.79, HBA 3, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1cc(Cl)ccc1Nc1ccccc1
InChIKey: YDYIMBIBJGKUCE-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 354.81, ALogP 5.78, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCOc1ccc(Nc2cc(=O)oc3ccccc23)cc1
InChIKey: FGBHRWCFNSYDQU-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 281.31, ALogP 3.94, HBA 4, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCn2c(-c3ccc(F)cc3)cc(C(=O)OCC)c2C)c1
InChIKey: KFYGAXBEXUSISX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.51, ALogP 4.98, HBA 6, HBD 1, PSA 86.63, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc(C(C)=O)cc1
InChIKey: INBPMTNLYMLYAC-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 348.4, ALogP 4.67, HBA 5, HBD 1, PSA 68.29, QED 0.54
Compound (SMILES): Cc1cccc[n+]1CCCCCCCCCC[n+]1ccccc1C.[Br-].[Br-]
InChIKey: SRNHVNULPKZXQP-UHFFFAOYSA-L
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.53, ALogP 4.7, HBA 0, HBD 0, PSA 7.76, QED 0.42
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1C)c(=O)oc1ccccc12
InChIKey: CBBHEFALSKDVEG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.31, ALogP 3.13, HBA 5, HBD 0, PSA 69.4, QED 0.41
Compound (SMILES): Cc1cc(Nc2ccc(OCc3ccccc3)cc2)nc2cc(O)ccc12
InChIKey: UFEMDLAFOZMSRW-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 356.43, ALogP 5.57, HBA 4, HBD 2, PSA 54.38, QED 0.49
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3O)on2)c1
InChIKey: HXQFAFIGOUECKU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 344.75, ALogP 3.96, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1Cl
InChIKey: ZVEVUZGCZYQIMB-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 469.01, ALogP 5.99, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CCCN(C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccc(OCC)cc1
InChIKey: IBBLGQFYHKZAPU-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 462.55, ALogP 3.9, HBA 6, HBD 1, PSA 93.53, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(Br)c(C)c2)n2nc(C)nc2n1
InChIKey: DJYOQJGWWQRCHG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.21, ALogP 3.56, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)no1
InChIKey: YCGDUUJJIKNHJN-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 409.51, ALogP 4.62, HBA 5, HBD 1, PSA 75.44, QED 0.67
Compound (SMILES): C=CC12CCN(CC1)C(C(O)c1ccnc3ccc(OC)cc13)C2.Cl
InChIKey: PKLFKSABAIAQBR-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 324.42, ALogP 3.32, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): COc1cccc(OCCN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIKey: CIYAUWZIWKJLKL-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 430.51, ALogP 3.03, HBA 8, HBD 0, PSA 68.54, QED 0.45
Compound (SMILES): CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.CCOS(=O)(=O)[O-]
InChIKey: NSPWDHRUHGREHB-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.61, ALogP 7.85, HBA 3, HBD 0, PSA 29.49, QED 0.23
Compound (SMILES): CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc2ccccc21
InChIKey: NIAOXEKTWMHVEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 361.53, ALogP 5.53, HBA 2, HBD 0, PSA 7.12, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCSc1ncccn1
InChIKey: QULCCXJULPPHAK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.53, ALogP 2.03, HBA 9, HBD 1, PSA 101.7, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(N(C)C3CCCC3)CC2)nc2cc(O)ccc12
InChIKey: ZBEYYYXTWXCHPH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.48, ALogP 4.09, HBA 4, HBD 1, PSA 39.6, QED 0.91
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Br)o3)cc12
InChIKey: GTUUIWAFNOBUHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.32, ALogP 3.9, HBA 5, HBD 1, PSA 61.61, QED 0.68
Compound (SMILES): Fc1ccc(CSc2nc3cccnc3[nH]2)cc1
InChIKey: QSDVDDQEZWKGBA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.31, ALogP 3.39, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1cc(NC2CCCCC2)nc(NCc2ccccc2)n1
InChIKey: GDKCAAWSNQLXNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.42, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.87
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2cccc(SC)c2)CC1
InChIKey: JAYBGTRHIXYCJJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.58, ALogP 4.54, HBA 5, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CCn1cc(C(=O)NCCC2=CCCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: HJTABMAEVMBUTK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.56, ALogP 2.89, HBA 5, HBD 1, PSA 88.48, QED 0.68
Compound (SMILES): CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4
InChIKey: BJDCWCLMFKKGEE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.35, ALogP 2.19, HBA 5, HBD 1, PSA 57.15, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC)c1OC)N2
InChIKey: TXUJAPDGRKOFJY-VWKPWSFCSA-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 379.46, ALogP 4.71, HBA 5, HBD 1, PSA 56.79, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2cccc(C(C)=O)c2)c1C
InChIKey: RVPSTLUJRWUVNH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.52, ALogP 4.88, HBA 6, HBD 1, PSA 86.63, QED 0.37
Compound (SMILES): CCCCCCc1cc2cc(-c3nc4ccccc4[nH]3)c(=Nc3ccccc3C)oc2cc1O
InChIKey: DGBJSVJYBSICRH-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 451.57, ALogP 7.35, HBA 4, HBD 2, PSA 74.41, QED 0.25
Compound (SMILES): CCCCNc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1
InChIKey: MNGKSEZZXHVVJO-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 294.45, ALogP 3.5, HBA 6, HBD 3, PSA 74.76, QED 0.7
Compound (SMILES): CCSC1=CC(=O)c2ccccc2C1=O
InChIKey: JTIVMHQHPSUHGV-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): CC1(C)CN=C(NCc2ccccc2Cl)S1
InChIKey: KVHCSYLFCIVZLQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.79, ALogP 3.31, HBA 3, HBD 1, PSA 24.39, QED 0.88
Compound (SMILES): CCOc1c(Cl)cc(CNC(C)C(O)c2ccccc2)cc1OC
InChIKey: XSOXWLLLSNOJGJ-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 349.86, ALogP 3.96, HBA 4, HBD 2, PSA 50.72, QED 0.76
Compound (SMILES): Cc1ccc(CN2CCN(Cc3cn(C(C)C)c4ccccc34)CC2CCO)o1
InChIKey: MQSKLQJFIXUZJE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.55, ALogP 4.19, HBA 5, HBD 1, PSA 44.78, QED 0.65
Compound (SMILES): O=c1cc(NC2CCN(CCCc3ccccc3)CC2)c2cc(Cl)ccc2o1
InChIKey: DBVHRKVRLJTZND-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 396.92, ALogP 4.96, HBA 4, HBD 1, PSA 45.48, QED 0.6
Compound (SMILES): O=C(CCl)Nc1ccc2c(c1)OCO2
InChIKey: HBIYZYYNHWRQMC-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 213.62, ALogP 1.59, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CC1CC2(C)Oc3ccccc3CC2C(C)C1CNCCCN(C)C
InChIKey: LNUAAHAFERZTED-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.54, ALogP 3.83, HBA 3, HBD 1, PSA 24.5, QED 0.79
Compound (SMILES): O=C(N/C(=C/C=C\c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)cc1
InChIKey: DLUJQPACKBLSCO-HAOHWQEVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.33, ALogP 3.64, HBA 3, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccccc2)CC1
InChIKey: LBBZMVQJOYHHJJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.32, ALogP 3.02, HBA 4, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: CPXHNWKHOFNPDO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 6088 nM (pChEMBL 5.21999979019165)
Descriptors: MW 207.19, ALogP -1.32, HBA 7, HBD 0, PSA 82.67, QED 0.53
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3ccc(N(C)C)cc3)c2c1.Cl
InChIKey: QQKYJRSDJMOTSI-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 321.42, ALogP 4.75, HBA 4, HBD 1, PSA 37.39, QED 0.74
Compound (SMILES): CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3cnccn3)cc2c1
InChIKey: SUSOQPRNIKSEJR-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.49, ALogP 3.6, HBA 5, HBD 1, PSA 88.18, QED 0.46
Compound (SMILES): O=C(CCl)NCCOc1ccc(Cl)cc1Cl
InChIKey: YDVUTDAMJFFBOB-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 282.55, ALogP 2.73, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=C1C(Nc2ccccc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIKey: ZTVZJPLQFQZWPX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12699 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.4, ALogP 3.88, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(C2CC3=Nc4ccccc4N(C(=O)c4ccccc4Cl)C(c4ccc(F)cc4)C3=C(O)C2)cc1
InChIKey: DCYHFXPFOLJRAD-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 579.12, ALogP 9.64, HBA 3, HBD 1, PSA 52.9, QED 0.26
Compound (SMILES): c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1
InChIKey: GKFFFOLFBJUEFN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.32, ALogP 3.96, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): CCc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: CJCPBFSGUZXKSI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.33, ALogP 2.38, HBA 4, HBD 2, PSA 87.72, QED 0.9
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIKey: JGLWGLKNDHZFAP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 365.55, ALogP 5.7, HBA 3, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1SCc1ccc(Cl)cc1
InChIKey: MVILFOOETZKOPT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 493.86, ALogP 6.66, HBA 4, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccccc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: COVPRJKCDTVCHQ-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.56, ALogP 5.14, HBA 3, HBD 0, PSA 35.11, QED 0.44
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(-c2nc3cc(NC(=O)CN4CCCC4)ccc3o2)cc1
InChIKey: WDTMPUKELSWFII-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.54, ALogP 3.56, HBA 6, HBD 2, PSA 90.71, QED 0.58
Compound (SMILES): COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1.Cl
InChIKey: WAWSVINXANSFHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.42, ALogP 3.97, HBA 6, HBD 2, PSA 68.3, QED 0.7
Compound (SMILES): CCCC[n+]1c(C=C2C=Cc3ccccc3N2CC)sc2ccccc21.[I-]
InChIKey: ROPCUVVSHDENFM-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.53, ALogP 5.88, HBA 2, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCOc1ccc(CN2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1
InChIKey: WNUCKYJPYJTWOD-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 662.87, ALogP 3.6, HBA 10, HBD 2, PSA 90.34, QED 0.21
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)CCl)ccc21
InChIKey: PHEYITKTECGDDX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.69, ALogP 1.05, HBA 4, HBD 1, PSA 56.03, QED 0.81
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc(NCc2ccccc2)n1
InChIKey: RBCZUNWZGJFAEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.81, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3cncc(Br)c3)cc12
InChIKey: GBVNJYYGQQJMPW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.31, ALogP 6.72, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C1=NNC(=O)C1=NC(C)(C)C2
InChIKey: YKGCXSIKRZKBAK-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 287.32, ALogP 1.31, HBA 5, HBD 1, PSA 72.28, QED 0.89
Compound (SMILES): O=C1CCC(=O)N1c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: GPLAIZANQYKUPM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.4, ALogP 3.51, HBA 4, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): Cn1ncnc2c(=O)n(C)c(=O)nc1-2
InChIKey: SLGRAIAQIAUZAQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 193.17, ALogP -1.63, HBA 7, HBD 0, PSA 82.67, QED 0.5
Compound (SMILES): COc1cc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc(OC)c1OC
InChIKey: LTFXUXXCVRHFDC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 513.38, ALogP 5.79, HBA 6, HBD 2, PSA 89.91, QED 0.33
Compound (SMILES): CCOc1ccc(C2N(C)c3ccccc3N2C)cc1
InChIKey: NAUNGXOLCAXCQZ-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 268.36, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc2[nH]c3c(NCCN4CCCCC4)ncnc3c2c1
InChIKey: QFFFBPHEMVSYDI-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 325.42, ALogP 3.02, HBA 5, HBD 2, PSA 66.07, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C2CCN(C3CCC(c4ccccc4)CC3)CC2)CC1.O=C(O)C(=O)O
InChIKey: HXPHSZWFSNDASM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 433.64, ALogP 5.01, HBA 4, HBD 0, PSA 18.95, QED 0.66
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)nc(NCc2ccccc2)n1
InChIKey: CTOCGJNJJGMVFB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 308.36, ALogP 4.28, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Oc1ccc2ccccc2c1CNc1nc2ccccc2[nH]1
InChIKey: LESBHTSZBYJXQC-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 289.34, ALogP 4.03, HBA 3, HBD 3, PSA 60.94, QED 0.53
Compound (SMILES): CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3
InChIKey: CVXKZFZOXXAXPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.61, ALogP 2.92, HBA 7, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): N=c1c2ccccc2nnn1-c1cccc(C(F)(F)F)c1
InChIKey: AUWXBXONGHYVQA-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 290.25, ALogP 2.92, HBA 4, HBD 1, PSA 54.56, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Cl)cc1
InChIKey: DZZYJYQGLGAWEU-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)cc1Cl
InChIKey: RXQJJBRAANNIDY-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 463.96, ALogP 4.65, HBA 6, HBD 0, PSA 72.91, QED 0.56
Compound (SMILES): CCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIKey: SWDCNWUXTXPNMJ-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3514 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.39, ALogP 3.85, HBA 5, HBD 2, PSA 105.36, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1
InChIKey: RPHXFUXPIJACLX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 3.72, HBA 5, HBD 3, PSA 83.37, QED 0.61
Compound (SMILES): Oc1nc(-c2ccccn2)nc(C(F)(F)F)c1Br
InChIKey: JUCVUSOJYXQXFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.07, ALogP 3.03, HBA 4, HBD 1, PSA 58.9, QED 0.88
Compound (SMILES): Cc1ccc2cc3c(N)c4c(C)ccc(C)c4nc3nc2c1
InChIKey: MLCOGORERKDZTI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.37, ALogP 4.44, HBA 3, HBD 1, PSA 51.8, QED 0.49
Compound (SMILES): CCN1/C(=C/c2cccc[n+]2C)Sc2ccc(OC)cc21.[I-]
InChIKey: UTZRPBIGYDZJOL-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.42, ALogP 3.45, HBA 3, HBD 0, PSA 16.35, QED 0.81
Compound (SMILES): COc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIKey: GQOUNLWLXAVPSS-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.39, ALogP 3.06, HBA 3, HBD 0, PSA 16.35, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(c1)OCN(Cc1ccccc1Cl)C2
InChIKey: ZYENOBGPADGVLM-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 287.79, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KKXJSGFNAUEGMO-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 464.59, ALogP 3.97, HBA 7, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CCCCCCc1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3
InChIKey: ICDBBXTXPHUQSO-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 314.43, ALogP 4.75, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): CN1/C(=C/c2cccc[n+]2C)Sc2ccccc21.[I-]
InChIKey: YHCPMDOLCUKZMD-UHFFFAOYSA-M
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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 255.37, ALogP 3.05, HBA 2, HBD 0, PSA 7.12, QED 0.72
Compound (SMILES): COC(=O)c1ccc(C2C3=C(O)CC(c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1
InChIKey: QCBKONNTXDMMSS-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 546.6, ALogP 7.48, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN14)CO2
InChIKey: MDQKNUCUTOGXNR-JTJYXVOQSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 402.49, ALogP 3.74, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCCN(C)C
InChIKey: KMUSVINZSCTMHQ-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 335.84, ALogP 3.43, HBA 5, HBD 1, PSA 54.46, QED 0.62