lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(CC=C)C(=O)COC(=O)c1[nH]nc2ccccc12
InChIKey: KAKDSBUTPNACCI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.33, ALogP 1.92, HBA 4, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): CC(Cc1cccs1)NC(=O)c1cccc(Cl)c1
InChIKey: DFHDOCAKFAMCND-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 279.79, ALogP 3.76, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: SDHROKOVSZAYNC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.37, ALogP 3.54, HBA 5, HBD 1, PSA 76.86, QED 0.77
Compound (SMILES): C=CCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: ZAUOESZRRGOTDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.27, ALogP 2.66, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): N#CCCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1
InChIKey: FHDVDIWXMYFFBW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.98, ALogP 2.89, HBA 5, HBD 1, PSA 76.44, QED 0.69
Compound (SMILES): CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(C)cc4)c(=O)c23)CO1
InChIKey: IEATXKCNGHKJNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.49, ALogP 3.04, HBA 7, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): O=Cc1c(N2CCN(c3cccc(Cl)c3)CC2)nc2ccccn2c1=O
InChIKey: QAYGIKLMVCVNTO-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 368.82, ALogP 2.49, HBA 6, HBD 0, PSA 57.92, QED 0.66
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(N(C)C)cc2)C1=O
InChIKey: ZEVBUWAAEZLNGI-SDNWHVSQSA-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 328.37, ALogP 1.7, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): COc1ccc(C(=O)ON=C(N)Cc2ccc(Cl)cc2)cc1OC
InChIKey: FGJSCJRVOKNQRT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.79, ALogP 3.03, HBA 5, HBD 1, PSA 83.14, QED 0.38
Compound (SMILES): Cc1ccc(F)c(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: RRDPCQFZHNUSCG-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 310.4, ALogP 5.32, HBA 1, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: UQXUOHZQYOAGRK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.37, ALogP 2.03, HBA 6, HBD 1, PSA 118.85, QED 0.62
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: MBEZXUPYGYMHSX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.57, ALogP 3.81, HBA 6, HBD 1, PSA 93.53, QED 0.45
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNC(C)c2ccccc2)n1
InChIKey: GVQQEEITBKLZLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 6284.2 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.45, ALogP 2.88, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): COC(=O)c1cc2c(=O)c3ccccc3oc2nc1/C=C/N(C)C
InChIKey: MKXQOKVWFCHMBW-CMDGGOBGSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.34, ALogP 2.66, HBA 6, HBD 0, PSA 72.64, QED 0.54
Compound (SMILES): COc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1
InChIKey: SULNONFVAUWOSC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.44, ALogP 2.6, HBA 7, HBD 2, PSA 95.06, QED 0.58
Compound (SMILES): O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3
InChIKey: JOVJKMYFWUCQGB-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 422.45, ALogP 3.39, HBA 5, HBD 0, PSA 45.92, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CSc3ccsc3[N+](=O)[O-])CC2C)c1
InChIKey: IXYQUOLJDIQWRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.52, ALogP 3.79, HBA 6, HBD 0, PSA 66.69, QED 0.44
Compound (SMILES): COc1cccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccc(N3CCOCC3)cc2)c1
InChIKey: XSTKGDZJTAUFRX-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 456.55, ALogP 4.46, HBA 7, HBD 0, PSA 57.61, QED 0.55
Compound (SMILES): Cc1cc(C=C(C#N)C#N)ccc1N1CCCC1
InChIKey: LOBDGPYBWLSBRC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.31, ALogP 3.03, HBA 3, HBD 0, PSA 50.82, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)s1
InChIKey: MYLXRBOTBJTVBT-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 386.88, ALogP 2.67, HBA 5, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(S)=NCC2CCCO2)c1
InChIKey: GHTLPBSJOGABNP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.54, ALogP 3.08, HBA 6, HBD 4, PSA 109.25, QED 0.23
Compound (SMILES): O=C(NCc1cccnc1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccccc1
InChIKey: ZKDYTDWFJAHZKB-IWIPYMOSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.96, ALogP 5.13, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1
InChIKey: GAJRSAZXMGWJQZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.42, ALogP 4.12, HBA 3, HBD 0, PSA 50.52, QED 0.67
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1
InChIKey: DLKJQXJBMKJNDO-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 281.36, ALogP 3.9, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1Cl)N1CC=C(c2ccccc2)CC1
InChIKey: OUZYWMFITSKIIE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.3, ALogP 5.11, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)cc1
InChIKey: VTSMLBIZEXDQGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.42, ALogP 3.91, HBA 6, HBD 0, PSA 56.07, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)cc1
InChIKey: ANAQDWHDADHKLZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.51, ALogP 4.8, HBA 5, HBD 1, PSA 65.26, QED 0.49
Compound (SMILES): CCn1ccc(C(=O)Nc2ncc(C)s2)n1
InChIKey: JTBXHLJHCCTQGD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 236.3, ALogP 1.92, HBA 5, HBD 1, PSA 59.81, QED 0.89
Compound (SMILES): N#Cc1c(NCCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
InChIKey: OGVFWKJUFOQUTG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.55, ALogP 3.92, HBA 6, HBD 3, PSA 84.21, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1
InChIKey: CRKNITKTCSYFTI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 494.5, ALogP 3.9, HBA 7, HBD 1, PSA 106.15, QED 0.42
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(O)cc2O)cc1
InChIKey: OLBVRGMZDWMYIE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.38, ALogP 3.99, HBA 4, HBD 2, PSA 77.84, QED 0.69
Compound (SMILES): COC(=O)C1=CN(C(C)c2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1
InChIKey: KQACJIAQZHAEKS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 467.52, ALogP 3.99, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): CC(=O)Nc1ccccc1OCC(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: ZVMGGJVZJBZMHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.26, ALogP 3.69, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCCc2ccccc21
InChIKey: ZTWCXEYMKIKZTO-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 377.44, ALogP 3.65, HBA 4, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): Cc1cc(O)c(-c2ccno2)cc1Cl
InChIKey: UTQSNRFGRKTOHC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 209.63, ALogP 3.01, HBA 3, HBD 1, PSA 46.26, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)c1c(NC(=O)CNCc2ccco2)sc2c1CCC2
InChIKey: LLPMFMXTTPNIGQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.54, ALogP 4.21, HBA 6, HBD 3, PSA 92.6, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccco1
InChIKey: BRYBUDRREMTPLZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.34, ALogP 3.76, HBA 6, HBD 1, PSA 85.34, QED 0.57
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc2ccccc2c1
InChIKey: PKBAXWUDJAUWOZ-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 368.41, ALogP 4.49, HBA 5, HBD 1, PSA 81.47, QED 0.39
Compound (SMILES): O=c1c2ccccc2nnn1CSc1ccccc1F
InChIKey: VVFGFLFZBRPQFD-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 287.32, ALogP 2.68, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CC(=S)/C=C1\Sc2ccccc2N1C
InChIKey: RJGXJDGXQRPPDM-XFFZJAGNSA-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 221.35, ALogP 3.46, HBA 3, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): Cc1cccc(Nc2ncnc3c2cnn3Cc2ccccc2)c1
InChIKey: ZMTDRKIXLMJGLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.38, ALogP 3.93, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3nc(SC)nn3cc2C)cc1F
InChIKey: COAHTFZYHFPDNP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.35, ALogP 2.97, HBA 6, HBD 0, PSA 52.31, QED 0.7
Compound (SMILES): CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3
InChIKey: IXJCEFRSLCTOIL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.71, ALogP 4.4, HBA 9, HBD 1, PSA 66.41, QED 0.53
Compound (SMILES): COc1ccc2nc(O)cc(C(=O)O)c2c1
InChIKey: ATQXNYQCZFMIKY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.2, ALogP 1.65, HBA 4, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): COC(=O)c1ccc(Oc2c(F)c(F)nc(N3CCOCC3)c2F)cc1
InChIKey: GTUXGHSDXBGHPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.31, ALogP 2.91, HBA 6, HBD 0, PSA 60.89, QED 0.61
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)Nc1nc2ccccc2s1
InChIKey: ZZERUTDBDUESBW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.44, ALogP 3.7, HBA 6, HBD 1, PSA 63.99, QED 0.61
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)ns1)NCC1CCCO1
InChIKey: LYOPXGMSFUBEIY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.45, ALogP 2.59, HBA 6, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): CC(C)c1cc(C(=O)NN=C(S)NC2CCCCC2)cs1
InChIKey: QSILFDMGCIMWMW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.5, ALogP 3.72, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LTRWOPHBDJBIBD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CC1
InChIKey: UUUCQOVCDMZXKQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.41, ALogP 2.44, HBA 6, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nccs3)C2=O)cc1
InChIKey: YUZUWKNZRQJMQM-KAMYIIQDSA-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 403.55, ALogP 4.07, HBA 6, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCc3nc(O)[nH]c3C(=O)CCCCC(=O)OCC)nc21
InChIKey: JFALAINVINKKTI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.58, ALogP 4.19, HBA 10, HBD 2, PSA 135.88, QED 0.1
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: HHHSSSSFUKBJLE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.32, ALogP 4.93, HBA 2, HBD 0, PSA 18.04, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc3[nH]cnc(N)c-3n2)CC1
InChIKey: DEVICDXASPGEDX-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 399.48, ALogP 1.34, HBA 8, HBD 2, PSA 113.26, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: KZZAKABOUFRVGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.43, ALogP 4.16, HBA 5, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): S=C(NCC1CCCO1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: GFCITOQTLOBHIP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.01, ALogP 3.64, HBA 5, HBD 1, PSA 40.63, QED 0.76
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: XYMSSUWJVWXOPR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.56, ALogP 2.47, HBA 7, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(O)cc3)sc(=O)c2c1OC
InChIKey: OKYVQOKUKHABTQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.39, ALogP 3.24, HBA 6, HBD 2, PSA 84.86, QED 0.7
Compound (SMILES): CCOc1ccc(Br)cc1C1C(C(=O)OC)=C(N)Oc2cc(N(C)C)ccc21
InChIKey: IOPHSCFJTQNVKJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.33, ALogP 3.78, HBA 6, HBD 1, PSA 74.02, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(CSc3nc(N)cc(N)n3)n2)cc1
InChIKey: BJRTUHSGRVRHOR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.37, ALogP 2.29, HBA 8, HBD 2, PSA 116.74, QED 0.56
Compound (SMILES): COc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(O)nc2c1
InChIKey: FMCCCDVAOWQXOU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.53, ALogP 4.09, HBA 8, HBD 1, PSA 89.19, QED 0.46
Compound (SMILES): O=C(CNCc1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIKey: HUWKAHSNBYHOCY-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 335.36, ALogP 3.48, HBA 4, HBD 2, PSA 84.27, QED 0.53
Compound (SMILES): Cn1cccc1/C=C1\CCc2ccccc2C1=O
InChIKey: FNGQKPUCMMQDJX-ACCUITESSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.3, ALogP 3.24, HBA 2, HBD 0, PSA 22, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)N2CCCN(Cc3ccc(F)cc3)C2)cc1C
InChIKey: BNDNQOBIHDSIDO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.43, ALogP 4.14, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIKey: FVDNMAPPDSKXKQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.58, ALogP 4.5, HBA 4, HBD 0, PSA 70.83, QED 0.59
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1
InChIKey: VJJWXBKIMGKWRF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 3.05, HBA 6, HBD 1, PSA 101.29, QED 0.85
Compound (SMILES): CCc1n[nH]c(SCC(=O)c2cc(C)ccc2C)n1
InChIKey: JLNWBOGNMYMGDG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 275.38, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc(F)cc1F
InChIKey: QPMDPNLABAHFIK-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 455.85, ALogP 3.78, HBA 5, HBD 1, PSA 73.1, QED 0.47
Compound (SMILES): CCOc1cc(CNCCO)c(Cl)cc1OCC(=O)NCCc1ccccc1
InChIKey: ZAEWCSQWPTWQTL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.91, ALogP 2.56, HBA 5, HBD 3, PSA 79.82, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(NCCCN1CCOCC1)S2.Cl
InChIKey: MEYAOBVFPLZDEB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.49, ALogP 0.94, HBA 8, HBD 1, PSA 97.3, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(C)c(CCNCc3cc(OC)c(OC)c(OC)c3)c2c1
InChIKey: NYVWMHNDHNFRSV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.48, ALogP 3.84, HBA 5, HBD 2, PSA 64.74, QED 0.55
Compound (SMILES): O=C(Nc1cccc(-c2nc3cccnc3s2)c1)C1c2ccccc2Oc2ccccc21
InChIKey: BYHBKQJVCFNNRU-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 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 = 12893 nM (pChEMBL 4.889999866485596)
Descriptors: MW 435.51, ALogP 6.23, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIKey: WYBGWOMJIIOXMM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.51, ALogP 2.38, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1c(F)cccc1Cl
InChIKey: TYPDGJPMEGEBPR-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 289.74, ALogP 4.22, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COCCOC(=O)c1c(NC(=O)CNCc2ccco2)sc(C(N)=O)c1C
InChIKey: QZSCNZUBGLVMNW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.44, ALogP 1.28, HBA 8, HBD 3, PSA 132.89, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccco1
InChIKey: NSUYUXFCVIEMIN-VOTSOKGWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.22, ALogP 3.08, HBA 4, HBD 0, PSA 73.35, QED 0.36
Compound (SMILES): Sc1nnc(-c2ccco2)n1-c1ccccc1Cl
InChIKey: AATRPJILVPCMSY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.74, ALogP 3.47, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): CCN(CCO)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIKey: LPAGXZPUQCCVIK-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 275.35, ALogP 2.22, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccco2)s1
InChIKey: MYEFTGYDTLRNGC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 304.31, ALogP 3.58, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: ZFRKAZIFJQTJSC-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 390.37, ALogP 4.66, HBA 5, HBD 1, PSA 73.59, QED 0.55
Compound (SMILES): CCCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PFZXXROAOBDVIR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.87, ALogP 5.83, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(CCc2ccccc2)n1
InChIKey: DQHOZROFUZRKCF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 334.38, ALogP 1.9, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): COc1cc(C(=O)OCC(=O)N2CCCCC2C)cc(NC(=O)c2cccs2)c1OC
InChIKey: NDQFNZWBBRKADX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 3.58, HBA 7, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): Cc1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIKey: MODGHLLGMSXRBA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.46, ALogP 2.48, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C1COc2ccc(-c3csc(NCCc4ccccc4)n3)cc2N1
InChIKey: GFHPMWFECCQAHV-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 351.43, ALogP 3.8, HBA 5, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): CCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: AGLUYNCQBMHOIN-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.57, ALogP 1.81, HBA 5, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CCN(CC)C(=S)SC1=CCS(=O)(=O)C1
InChIKey: ZBYPTYRALOGNKA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 265.42, ALogP 1.66, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: SZQGKYQVQCHWMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.22, ALogP 3.29, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): O=C1CCOc2cc(OCc3ccccc3)ccc21
InChIKey: MLQFOEOUNIRULR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): CCOC(=O)c1c(CN2CCN(CCO)CC2)n(C)c2cc(Br)c(OC)cc12
InChIKey: QKHSIGOGHUFURF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 454.37, ALogP 2.24, HBA 7, HBD 1, PSA 67.17, QED 0.65
Compound (SMILES): CC(=O)Nc1sc(N)nc1-c1ccccc1
InChIKey: VRJGYNDGJHUPMA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 233.3, ALogP 2.35, HBA 4, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(C)n1Cc1ccco1
InChIKey: VJMJQUWTHSEAQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.48, ALogP 3.91, HBA 8, HBD 0, PSA 96.97, QED 0.36