lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3O)on2)c1
InChIKey: HXQFAFIGOUECKU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.75, ALogP 3.96, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): CC(C)OCCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VKXURWKWNSEDCD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 515.08, ALogP 4.69, HBA 8, HBD 1, PSA 102.43, QED 0.39
Compound (SMILES): Nc1ccc(-c2nc3ccc(-c4nc5ccc(N)cc5[nH]4)cc3[nH]2)cc1
InChIKey: PAGZCEHLFCJSPV-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 340.39, ALogP 3.94, HBA 4, HBD 4, PSA 109.4, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1Cl
InChIKey: ZVEVUZGCZYQIMB-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 469.01, ALogP 5.99, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3
InChIKey: XGZDCBGAMNLKSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 433.6, ALogP 5.12, HBA 6, HBD 0, PSA 38.13, QED 0.32
Compound (SMILES): CCCN(C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccc(OCC)cc1
InChIKey: IBBLGQFYHKZAPU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.55, ALogP 3.9, HBA 6, HBD 1, PSA 93.53, QED 0.56
Compound (SMILES): CC(Cc1ccccc1)NCc1ccccc1O.Cl
InChIKey: MPCULLUCZHUXMT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.33, ALogP 3.11, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): Cc1cc(Nc2ccc(Br)c(C)c2)n2nc(C)nc2n1
InChIKey: DJYOQJGWWQRCHG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: 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 409.51, ALogP 4.62, HBA 5, HBD 1, PSA 75.44, QED 0.67
Compound (SMILES): CC(=O)NC(c1ccc(N(C)C)cc1)c1cc(Cl)c2cccnc2c1O
InChIKey: RWZYBQBQFVZGAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.85, ALogP 3.89, HBA 4, HBD 2, PSA 65.46, QED 0.73
Compound (SMILES): C=CC12CCN(CC1)C(C(O)c1ccnc3ccc(OC)cc13)C2.Cl
InChIKey: PKLFKSABAIAQBR-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 324.42, ALogP 3.32, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)NNC(=O)c3ccncc3)C2=O)cc1
InChIKey: MKYOOFCMDVUHBQ-GDNBJRDFSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 428.5, ALogP 1.75, HBA 7, HBD 2, PSA 100.63, QED 0.43
Compound (SMILES): NNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DMYUYRAHAWEPAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.77, ALogP 0.48, HBA 4, HBD 2, PSA 92.5, QED 0.48
Compound (SMILES): COc1ccccc1Nc1nc(NCC2CCCO2)c2ccccc2n1.Cl
InChIKey: UQSXVTLJWPFOGG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 350.42, ALogP 3.97, HBA 6, HBD 2, PSA 68.3, QED 0.7
Compound (SMILES): COc1cccc(OCCN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIKey: CIYAUWZIWKJLKL-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 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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: 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 = 91999.7 nM (pChEMBL 4.039999961853027)
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: 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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.53, ALogP 2.03, HBA 9, HBD 1, PSA 101.7, QED 0.26
Compound (SMILES): CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc12
InChIKey: SUQHJIHQDWQYID-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 373.39, ALogP 3.44, HBA 5, HBD 2, PSA 113.68, QED 0.66
Compound (SMILES): Cc1cc(N2CCC(N(C)C3CCCC3)CC2)nc2cc(O)ccc12
InChIKey: ZBEYYYXTWXCHPH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.32, ALogP 3.9, HBA 5, HBD 1, PSA 61.61, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: NDRROSNTVLOFHY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 358.4, ALogP 3.92, HBA 5, HBD 1, PSA 61.08, QED 0.59
Compound (SMILES): CN(C)C(=O)C1C2NC(=S)N(c3ccccc3)C1(C)Oc1ccccc12
InChIKey: NCMXJSUKDAAOHL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.47, ALogP 2.94, HBA 3, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): Fc1ccc(CSc2nc3cccnc3[nH]2)cc1
InChIKey: QSDVDDQEZWKGBA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.31, ALogP 3.39, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCC(c1nc2ccccc2c(=O)n1CCOC)N1CCNCC1
InChIKey: PHLDKYOLJSHXEJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 330.43, ALogP 1.4, HBA 6, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): Cc1cc(NC2CCCCC2)nc(NCc2ccccc2)n1
InChIKey: GDKCAAWSNQLXNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
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): CC(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCC1
InChIKey: CIIFPRGHGBVUGN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.39, ALogP 1.41, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCc2ccccc21
InChIKey: FSJNOEINKSFQTO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.34, ALogP 4.04, HBA 1, HBD 0, PSA 20.31, QED 0.65
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: 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 = 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: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.56, ALogP 2.89, HBA 5, HBD 1, PSA 88.48, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc2ccccc2n2c(C)nnc12
InChIKey: JLSBFVRYLFJZRJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.79, ALogP 4.29, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4
InChIKey: BJDCWCLMFKKGEE-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 = 10000 nM (pChEMBL 5)
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: 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 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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 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 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: 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 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: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc2nc(C)sc2c1
InChIKey: XLYNOVXELOHZDY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 790000 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 206.27, ALogP 2.56, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCn1ccnc1CC1COc2ccccc2O1.Cl
InChIKey: ANDJPJNFVJXEKX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 244.29, ALogP 2.29, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)CC1
InChIKey: YDLKSLQSZJFCTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.66, ALogP 4.37, HBA 7, HBD 1, PSA 62.11, QED 0.35
Compound (SMILES): CC1(C)CN=C(NCc2ccccc2Cl)S1
InChIKey: KVHCSYLFCIVZLQ-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 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: 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 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: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
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: 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 396.92, ALogP 4.96, HBA 4, HBD 1, PSA 45.48, QED 0.6
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2cc(OC)ccc12
InChIKey: LJBAIPFUPVEHGJ-FMIVXFBMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 462.59, ALogP 6.24, HBA 6, HBD 1, PSA 80.53, QED 0.25
Compound (SMILES): O=C(CCl)Nc1ccc2c(c1)OCO2
InChIKey: HBIYZYYNHWRQMC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.62, ALogP 1.59, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): Cc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: QSFYOSRVGYLIAE-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 4.89, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccsc2c1=O
InChIKey: XZTLNHTWFDPCCX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli guaB using IMP as substrate incubated for 3 hrs in presence of NAD
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.48, ALogP 3.22, HBA 7, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): CC1CC2(C)Oc3ccccc3CC2C(C)C1CNCCCN(C)C
InChIKey: LNUAAHAFERZTED-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 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: 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 = 70794.6 nM (pChEMBL 4.150000095367432)
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: 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 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: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
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: 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 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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
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: 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 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: 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 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: 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 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: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.55, ALogP 5.7, HBA 3, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): COc1cc(NC(=O)Cc2ccccc2OC)cc(OC)c1
InChIKey: XJCUWKQQMZXNKB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.34, ALogP 2.89, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2cn(Cc3ccccc3C)c3ccc(OC)cc3c2=O)cc1
InChIKey: XNZAXFQTHAVOPR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.56, ALogP 4.6, HBA 6, HBD 0, PSA 74.6, QED 0.4
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1SCc1ccc(Cl)cc1
InChIKey: MVILFOOETZKOPT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 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: 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 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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.53, ALogP 5.88, HBA 2, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): Cn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21
InChIKey: HGRICRPPLVHNGY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.92, ALogP 4.15, HBA 5, HBD 0, PSA 59.38, QED 0.62
Compound (SMILES): CCCCN1C(=Cc2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21.[I-]
InChIKey: AYKPPRRWMUQXRL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 354.5, ALogP 4.18, HBA 3, HBD 1, PSA 36.22, QED 0.82
Compound (SMILES): CCOc1ccc(CN2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1
InChIKey: WNUCKYJPYJTWOD-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 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: 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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.69, ALogP 1.05, HBA 4, HBD 1, PSA 56.03, QED 0.81
Compound (SMILES): Cn1nc(C(=O)Nc2ccc(F)c(Cl)c2)c2c1-c1ccccc1S(=O)(=O)C2
InChIKey: PBBOZUOABOQPIO-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 405.84, ALogP 3.42, HBA 5, HBD 1, PSA 81.06, QED 0.71
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc(NCc2ccccc2)n1
InChIKey: RBCZUNWZGJFAEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
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: 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 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: 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 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: 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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
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: 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 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: 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 = 10000 nM (pChEMBL 5)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.36, ALogP 4.28, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Cc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1
InChIKey: ZZYNENCKNHQTFR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.34, ALogP 1.57, HBA 7, HBD 0, PSA 84.64, QED 0.63
Compound (SMILES): Oc1ccc2ccccc2c1CNc1nc2ccccc2[nH]1
InChIKey: LESBHTSZBYJXQC-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 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: 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 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: 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 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 Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: 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 = 10000 nM (pChEMBL 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: 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 = 1258.9 nM (pChEMBL 5.900000095367432)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A in human MIA PaCa-2 cells assessed as induction of H3K36me2 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: 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 463.96, ALogP 4.65, HBA 6, HBD 0, PSA 72.91, QED 0.56