lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)nc(NCc2ccccc2)n1
InChIKey: CTOCGJNJJGMVFB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 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 290.25, ALogP 2.92, HBA 4, HBD 1, PSA 54.56, QED 0.75
Compound (SMILES): Br.Cc1onc(O)c1CC(N)C(=O)O
InChIKey: KUAHVIUZGLGASU-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): COCCNCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: LGUIHZSWDZEVEN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.4, ALogP 2.03, HBA 5, HBD 2, PSA 63.08, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Cl)cc1
InChIKey: DZZYJYQGLGAWEU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CCN(CC)c1nc(S)nc(NC(C)(C)C)n1
InChIKey: KRFDMAVFWPYSDG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.39, ALogP 2.22, HBA 6, HBD 2, PSA 53.94, QED 0.81
Compound (SMILES): CCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIKey: GBNFRPGQBKCOMN-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A in human MIA PaCa-2 cells assessed as induction of H3K9me3 measured by immunofluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.48, ALogP 4.79, HBA 1, HBD 0, PSA 7.12, QED 0.5
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)cc1Cl
InChIKey: RXQJJBRAANNIDY-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 463.96, ALogP 4.65, HBA 6, HBD 0, PSA 72.91, QED 0.56
Compound (SMILES): CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DURVRLMGSPJXBH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.42, ALogP 3.04, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIKey: SWDCNWUXTXPNMJ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  39845 nM (pChEMBL 4.400000095367432)
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: 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 = 10000 nM (pChEMBL 5)
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: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3998 nM (pChEMBL 5.400000095367432)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.42, ALogP 3.45, HBA 3, HBD 0, PSA 16.35, QED 0.81
Compound (SMILES): Brc1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1.[Br-]
InChIKey: RIKAPEWXLIVMBG-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.28, ALogP 4.3, HBA 2, HBD 0, PSA 8.81, QED 0.62
Compound (SMILES): COc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIKey: GQOUNLWLXAVPSS-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
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: 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 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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 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: 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 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: 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 = 5623.4 nM (pChEMBL 5.25)
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: 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 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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.49, ALogP 3.74, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(C)c(C)c3)c3ccccc3C2=O)cc1
InChIKey: MBJFFRFIVHVUPO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 355.44, ALogP 5.49, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCCN(C)C
InChIKey: KMUSVINZSCTMHQ-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 335.84, ALogP 3.43, HBA 5, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIKey: ZDWPIRXPGWKFNU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.39, ALogP 3.36, HBA 2, HBD 0, PSA 7.12, QED 0.73
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(CCC#N)CC2)c1
InChIKey: AZYJIWFZZBHADH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.54, ALogP 4.14, HBA 4, HBD 1, PSA 50.5, QED 0.83
Compound (SMILES): COc1cccc(C(=O)NC(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)c1
InChIKey: XBNOUKQXFJYQLG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.33, ALogP 5.78, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): CCOc1c(Br)cc(C2C(C(=O)OC)=CN(C)C=C2C(=O)OC)cc1OC
InChIKey: GHWXGIMICMXCPZ-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 440.29, ALogP 3, HBA 7, HBD 0, PSA 74.3, QED 0.63
Compound (SMILES): CCCCNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MNENUMVAFKDMEM-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 338.28, ALogP 4.62, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccco1
InChIKey: NEVVRUDKXFSGJC-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 373.52, ALogP 6, HBA 5, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): CCCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: CVIIJBCJKCLLCV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.42, ALogP 4.34, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1cc[n+](C)cc1.[I-]
InChIKey: YKVWFWMUDSOHAN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.34, ALogP 3.47, HBA 0, HBD 1, PSA 19.67, QED 0.67
Compound (SMILES): O=c1c2ccccc2[nH]c2ccc(F)cc12
InChIKey: DNGYUVWGPVXTCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.21, ALogP 2.82, HBA 1, HBD 1, PSA 32.86, QED 0.57
Compound (SMILES): N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2
InChIKey: DTKPOBDBQAIYNS-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 282.36, ALogP 3.13, HBA 2, HBD 1, PSA 28.78, QED 0.88
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(Br)c(C)c3)c3ccccc3C2=O)cc1
InChIKey: QOHYGTZIZVYVNI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.31, ALogP 5.94, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1Cc1ccc(C(C)C)cc1
InChIKey: VLJWUPFUQDYBCW-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 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: YGNWIQTXRCJLGP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.39, ALogP 3.15, HBA 8, HBD 2, PSA 108.59, QED 0.64
Compound (SMILES): COc1ccc(N=Nc2nc3ccc(Br)cc3n2C)cc1
InChIKey: FZNBIBWHUXFOMF-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.2, ALogP 4.76, HBA 5, HBD 0, PSA 51.77, QED 0.64
Compound (SMILES): NCC(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1
InChIKey: OYZYVBKQMLQLPM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP 2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 2.32, HBA 7, HBD 2, PSA 94.64, QED 0.71
Compound (SMILES): CCN(CC)CCCNc1ccnc2cc3ccccc3cc12
InChIKey: KTSYTPMUPYCPFS-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 307.44, ALogP 4.53, HBA 3, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): Clc1ccc2c(N3CCCC3)ccnc2c1
InChIKey: RKVBRQUSBUXPGZ-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 232.71, ALogP 3.49, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c1
InChIKey: NMXIDADMOIZKKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 507.59, ALogP 5.69, HBA 6, HBD 3, PSA 97.28, QED 0.31
Compound (SMILES): Fc1cc(F)c(C2SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)c(F)c1
InChIKey: CLVLFDRKMMENFL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.42, ALogP 5.57, HBA 2, HBD 1, PSA 15.27, QED 0.5
Compound (SMILES): Cl.Nc1ccc(N2CCCCCC2)cc1
InChIKey: OSRAHLUZNPXHKN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 190.29, ALogP 2.65, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): COc1ccc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)cc1
InChIKey: HXUXYRJTNVKJTO-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 371.46, ALogP 5.95, HBA 4, HBD 1, PSA 41.82, QED 0.61
Compound (SMILES): CCN1c2ccccc2N(C)C1(C)c1ccccc1
InChIKey: QWPMTQMHWWDYRA-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 = 13733 nM (pChEMBL 4.860000133514404)
Descriptors: MW 252.36, ALogP 3.84, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1ccnc1
InChIKey: JHJVVGOEHXTQMZ-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 320.35, ALogP 1.25, HBA 6, HBD 2, PSA 109.84, QED 0.41
Compound (SMILES): Cc1oc2c(c1C(=O)N1CCC(C)CC1)C(=O)c1ccccc1C2=O
InChIKey: QOGGXHNNRVSSHD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 337.38, ALogP 3.24, HBA 4, HBD 0, PSA 67.59, QED 0.68
Compound (SMILES): CCOc1ccc(-c2noc(-c3ccncc3)n2)cc1OCC
InChIKey: SDQKDGIXTOSJJL-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.6, HBA 6, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl
InChIKey: LFMFPKKYRXFHHZ-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 284.75, ALogP 3.92, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): CC1CC2=C(CC1CNCCCN(C)C)C(C)(C)CCC2
InChIKey: YKGNLEQTTOPKRJ-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 292.51, ALogP 4.08, HBA 2, HBD 1, PSA 15.27, QED 0.59
Compound (SMILES): CCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1F
InChIKey: ZMRHGYILDNXKHW-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 334.39, ALogP 3.58, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC1CCCCC1C)C(=O)CO2
InChIKey: IWXWTJQKXUHFBS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.4, ALogP 2.42, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccccc1)NNC(=O)c1cccnc1
InChIKey: MLLCJIWNMIBVPL-CMDGGOBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 267.29, ALogP 1.56, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CCOc1ccc(NCc2ccc(O)c3ncccc23)cc1
InChIKey: XIXMMIAXZQPUCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: High-Throughput Assay: Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 294.35, ALogP 3.95, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1
InChIKey: JTPOILAPENLVRK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.41, ALogP 3.55, HBA 3, HBD 0, PSA 18.04, QED 0.69
Compound (SMILES): COc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)c(OC)c1
InChIKey: VORNBMQZBNPRBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.39, ALogP 4.15, HBA 4, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIKey: FBRAWBYQGRLCEK-AVVSTMBFSA-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 478.99, ALogP 4.7, HBA 5, HBD 0, PSA 77.51, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIKey: BWJQJMRLXWKBMU-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 429.86, ALogP 4.54, HBA 6, HBD 1, PSA 94.84, QED 0.37
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIKey: WIVFVYUMESTSJC-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 420.56, ALogP 6.03, HBA 5, HBD 1, PSA 51.22, QED 0.29
Compound (SMILES): N#Cc1cc(C#N)c(N2CCN(c3cccc(Cl)n3)CC2)nc1N
InChIKey: LUXHROLGPZZXIX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.79, ALogP 1.78, HBA 7, HBD 1, PSA 105.86, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(C)c3)c(-c3ccccc3)nn2C)cc1
InChIKey: RGXXAMTXVCJIHY-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 460.56, ALogP 4.89, HBA 6, HBD 0, PSA 78.26, QED 0.38
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(F)c2)C3)cc1
InChIKey: CYWSUVZPOIZCRQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 381.5, ALogP 4.84, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1
InChIKey: VOYCHQCXKCMEFU-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 549.68, ALogP 1.94, HBA 8, HBD 2, PSA 142.35, QED 0.54
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: COATXBHZYVUJQP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.46, ALogP 4.25, HBA 4, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(CCl)Nc1ccc(N2CCCCCC2)cc1
InChIKey: MGNASFRGYKAMPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.77, ALogP 3.24, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Cn2c(-c3ccc(OC)cc3)cn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: VCOYGGNDFXYZQR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.5, ALogP 4.27, HBA 6, HBD 1, PSA 74.49, QED 0.46
Compound (SMILES): Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.Cl
InChIKey: NRPLBPOGGORNDR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.39, ALogP 4.89, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)NCc2cccn2Cc2ccc(F)cc2)cc1OC
InChIKey: UPYQQIJPJOENSW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.42, ALogP 4.01, HBA 4, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(CNC2CCN(CCc3ccccc3)CC2)c1
InChIKey: DFOQWCGMBXUJKJ-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 362.44, ALogP 4.5, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1
InChIKey: GHWWPKGEXYATFJ-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 331.42, ALogP 2.6, HBA 5, HBD 0, PSA 47.57, QED 0.69
Compound (SMILES): CCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C
InChIKey: STRLJVAPUPIDGJ-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 300.36, ALogP 2.14, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCC(/C=C1\Sc2ccc3ccccc3c2N1C)=C\c1sc2ccc3ccccc3c2[n+]1C.[Cl-]
InChIKey: JTZQODFHTUJZPJ-UHFFFAOYSA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.67, ALogP 7.91, HBA 3, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)oc2c1
InChIKey: HUJRWWKCYFJKQU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 225.25, ALogP 3.51, HBA 3, HBD 1, PSA 46.26, QED 0.69
Compound (SMILES): COc1cc(OC)cc(N2C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc3S2(=O)=O)c1
InChIKey: RABBDXVGZMQIBS-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 480.59, ALogP 5.34, HBA 5, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1
InChIKey: GMRBPSGIDSVDTP-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 366.51, ALogP 3.66, HBA 4, HBD 1, PSA 38.82, QED 0.81
Compound (SMILES): CCN(CC)CCNc1ccnc2cc3ccccc3cc12.O=P(O)(O)O
InChIKey: RORFOHSEPCFIEY-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 293.41, ALogP 4.14, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCSCC2)cc1OCC(=O)NC1CCCCC1
InChIKey: UPPGWLFRJNIMOX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.02, ALogP 3.21, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): Cn1c(C(=O)c2cccc3ccccc23)nc2ccccc21
InChIKey: IRYFDSQLAQPRJR-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 286.33, ALogP 3.96, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C1C(=O)c2ncccc2-c2cccnc21
InChIKey: VLPADTBFADIFKG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.19, ALogP 1.52, HBA 4, HBD 0, PSA 59.92, QED 0.62
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c1
InChIKey: MEMVSHFPBHRFTB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.02, ALogP 4.22, HBA 6, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccc(Cl)c(Cl)c1
InChIKey: OSHKWEFWXCCNJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.65, ALogP 1.85, HBA 5, HBD 4, PSA 145.3, QED 0.46
Compound (SMILES): COc1ccc(C=C2SC(Nc3ccc(F)cc3)=NC2=O)c(OC)c1
InChIKey: UUOFLIYGLOGPNZ-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 358.39, ALogP 3.93, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): CC1CCN(c2nncc3ccccc23)CC1
InChIKey: JCAGFOMFEBEORI-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 227.31, ALogP 2.87, HBA 3, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): CCCCCCCn1c2c(c(=N)c3ccccc31)CCC2.I
InChIKey: DTUKAHNAHHLJCH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.43, ALogP 4.58, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): COc1ccc(/C=C\c2nc(=O)c3ccccc3o2)cc1
InChIKey: TWCMCYYZVRDTPJ-FLIBITNWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.3, ALogP 3.37, HBA 4, HBD 0, PSA 52.33, QED 0.74
Compound (SMILES): CCN1/C(=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: JIANIBVYGSIRBP-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.53, ALogP 6.82, HBA 3, HBD 0, PSA 29.49, QED 0.29
Compound (SMILES): O=C(NC1CCCCC1)c1noc2c1CCCCC2
InChIKey: BHOZEJHIADUIMT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.35, ALogP 3.01, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): OCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1
InChIKey: XDJPKYJEMFSTSV-UHFFFAOYSA-O
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 265.34, ALogP 2.62, HBA 1, HBD 2, PSA 39.9, QED 0.7
Compound (SMILES): COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)NN1CCCCC1
InChIKey: ZEZLHIOPXBNTKW-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 413.26, ALogP 3.96, HBA 6, HBD 2, PSA 96.7, QED 0.74
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1OCC(=O)NC1CCCCC1
InChIKey: JVNAVIBTZKVGIX-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 414.96, ALogP 3.26, HBA 4, HBD 1, PSA 75.71, QED 0.77