lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)CN2CCOCC2)c1C
InChIKey: OAJABGHXZSBZAA-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 280.32, ALogP 0.93, HBA 5, HBD 1, PSA 71.63, QED 0.66
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIKey: QEDFGTGCHPCYFQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.84, ALogP 3.75, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIKey: MAFSRXGJTIPWGQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.43, ALogP 3.15, HBA 5, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1
InChIKey: DASGTFCPPGRYTR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.47, ALogP 1.51, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccc(Br)cc1
InChIKey: PYXDUCZXEHPMDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.26, ALogP 4.87, HBA 5, HBD 1, PSA 98.54, QED 0.31
Compound (SMILES): O=c1cnc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: GPWWQIIATJCZNE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.4, ALogP 0.71, HBA 8, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nc(SC)ns3)n2)cc1
InChIKey: XYSDZDXBQFVHIU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.57, ALogP 4.12, HBA 9, HBD 1, PSA 77, QED 0.59
Compound (SMILES): C1COCCO1.CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(S)=Nc3ccccc3)C2=O)cc1
InChIKey: MEFOUUNJRSILRW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 621.76
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)NCc1ccco1
InChIKey: LVPFTFPRHGPUHX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.46, ALogP 2.52, HBA 9, HBD 2, PSA 115.58, QED 0.44
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1Oc1ccccc1.O=C(O)CCC(=O)O
InChIKey: ARXBVHIMGBQSKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.45, ALogP 4.58, HBA 5, HBD 2, PSA 69.4, QED 0.62
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nccs4)nn23)cc1OC
InChIKey: IUCBALRJJAZKQE-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 428.5, ALogP 3, HBA 10, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): Oc1ccccc1C(=S)N1CCCCC1
InChIKey: FDEJXMBAYGPUFC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.32, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCOc1cccc2cc(-c3nnc(NCc4ccc5c(c4)OCO5)s3)c(=O)oc12
InChIKey: BEEPJTVTJWWKFC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.45, ALogP 4.05, HBA 9, HBD 1, PSA 95.71, QED 0.46
Compound (SMILES): COc1ccc(CNc2ncncc2-c2cccnc2)c(OC)c1
InChIKey: DSQSUESMEABUJT-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.37, ALogP 3.17, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): COc1ccc(CN2CCN(C(=O)C3CC(=O)N(C4CCCCCC4)C3)CC2)c(OC)c1OC
InChIKey: NJRFVHWDXLQTMH-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 473.61, ALogP 2.93, HBA 6, HBD 0, PSA 71.55, QED 0.57
Compound (SMILES): COC(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: DTDOPKJMXYAOGA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.36, ALogP 2.39, HBA 5, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): O=C(Nc1cccnc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIKey: BGCCANRTBPOCNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.16, ALogP 3.92, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: JMCXIJDCMYOJES-LGMDPLHJSA-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 337.38, ALogP 3.19, HBA 4, HBD 0, PSA 59.75, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nnc(NCC(=O)OC(C)C)c(O)n1
InChIKey: BTMWJMMBDIDCGN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.37, ALogP 0.6, HBA 10, HBD 2, PSA 123.53, QED 0.52
Compound (SMILES): O=C(Nc1ccncc1)c1c(Cl)cccc1Cl
InChIKey: OLJPUMGNYIOTFM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(COC(=O)CC1CCCC1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
InChIKey: VPJKPQFPNJWADZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.87, ALogP 4.18, HBA 5, HBD 1, PSA 89.54, QED 0.62
Compound (SMILES): Nc1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: SYOWKLYGKDLJIT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.25, ALogP 2.45, HBA 6, HBD 1, PSA 69.1, QED 0.75
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)Oc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: QIPQZGYKZDHDPJ-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 466.56, ALogP 4.01, HBA 5, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIKey: BUJMARNUHWUJTD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.47, ALogP 3.17, HBA 7, HBD 1, PSA 75.74, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCCO3)s1
InChIKey: QXTRMNGALGHQBK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.89, ALogP 5.54, HBA 6, HBD 1, PSA 47.79, QED 0.49
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NCc2ccc(C)o2)c2ccccc21
InChIKey: PIGOSPKEINOKLJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.38, ALogP 2.62, HBA 5, HBD 1, PSA 73.47, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(N)c(C(N)=O)sc2=S)cc1
InChIKey: GZKHVEWXJMRSFD-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 265.36, ALogP 2.26, HBA 5, HBD 2, PSA 74.04, QED 0.82
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4sccc4n3C)CC2)c1
InChIKey: TZVAFPYJMDXQMG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.49, ALogP 3.82, HBA 4, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): CCCCCCNc1nc(NCc2ccco2)nc(OCC)n1
InChIKey: IOUSNEFHJKZMFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.41, ALogP 3.47, HBA 7, HBD 2, PSA 85.1, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3nnc(C4CC4)s3)cc12
InChIKey: XBSBWWYKAUEBDH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.93, ALogP 5.03, HBA 7, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC(C)CCN=C(S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: YURIEGROHGRDCS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.51, ALogP 3.87, HBA 4, HBD 2, PSA 59.28, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIKey: KYTIPFIEVHQPMK-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 293.34, ALogP 4.18, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc3ncsc3c2)c1C
InChIKey: OGEKCXYTPUHFPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.45, ALogP 3.4, HBA 7, HBD 0, PSA 70.42, QED 0.47
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZARBMGXIZPSUAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.32, ALogP 1.59, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): Cc1ccccc1Cn1cnc2ccccc21
InChIKey: GETYEVYLAYFLNQ-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 222.29, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: DDWSMYWTXCCWEV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.27, ALogP 2.71, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1NS(=O)(=O)Cc1ccccc1
InChIKey: FJKITZUHDWDXNT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.37, ALogP 2.81, HBA 3, HBD 3, PSA 99.26, QED 0.67
Compound (SMILES): COc1cc(/C=C/c2cc[n+](C)cc2)ccc1OCC(=O)Nc1ccccc1.[I-]
InChIKey: RTVAJIBQDXOPTH-HRNDJLQDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.45, ALogP 3.71, HBA 3, HBD 1, PSA 51.44, QED 0.64
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PYKCRUNZXSHNNK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 2.17, HBA 9, HBD 1, PSA 94.16, QED 0.57
Compound (SMILES): CCc1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1
InChIKey: QZMWIKRHYGFVIO-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 3.22, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCCOC(C)C)ccc2Sc2ccccc21
InChIKey: YKEXPJRZPYKXOF-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 396.56, ALogP 5.62, HBA 4, HBD 1, PSA 50.69, QED 0.59
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)C(O)(C(F)(F)F)C1
InChIKey: RRFNBODQRSSBGR-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 425.37, ALogP 2.93, HBA 7, HBD 1, PSA 113.86, QED 0.6
Compound (SMILES): Cc1onc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1[N+](=O)[O-]
InChIKey: MRLCOQNXYQPSLO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.34, ALogP 2.96, HBA 7, HBD 1, PSA 122.06, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NN=C3C(=O)CC(C)(C)CC3=O)sc2c1
InChIKey: CARJVTQRCWBGLT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.42, ALogP 3.42, HBA 7, HBD 1, PSA 80.65, QED 0.86
Compound (SMILES): O=C1CC[C@](CCc2nc3ccccc3[nH]2)(c2ccccc2)C(=O)N1
InChIKey: OHTDGHYHQJUUAZ-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.39, ALogP 2.87, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): COc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1
InChIKey: DYZBRVLKPVJSOO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 333.43, ALogP 3.63, HBA 5, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): Oc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1
InChIKey: MTMNCZKFTUQNJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.38, ALogP 4.01, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): Oc1ccccc1-c1nc(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1
InChIKey: XVVUHZORNXTAFG-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 396.49, ALogP 4.32, HBA 5, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): CCc1ccc(CCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)o1
InChIKey: KUVALWKDLVTCGG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.89, ALogP 5.11, HBA 4, HBD 1, PSA 55.13, QED 0.62
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N(Cc4ccco4)C4CCCCC4)c3c2c1
InChIKey: ZMFNSZSNFQSKRQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.48, ALogP 4.41, HBA 6, HBD 0, PSA 81.48, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1cccc(O)c1
InChIKey: UVPDKBTVSFHGAI-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cnccn1
InChIKey: APRJAJPTHIYMSN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 2.88, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CSc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: AEAQKTAUEMPISV-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 419.55, ALogP 4.12, HBA 5, HBD 1, PSA 55.51, QED 0.44
Compound (SMILES): COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)C3CC3)cc12
InChIKey: AEKHQGROCJONKV-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 331.37, ALogP 2.61, HBA 6, HBD 0, PSA 66.76, QED 0.46
Compound (SMILES): Cc1ccc(N/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1
InChIKey: CUWBMKFSJCNQSC-DEDYPNTBSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.42, ALogP 4.36, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1
InChIKey: DMKLDRHNNLVUFN-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.34, ALogP 2.19, HBA 6, HBD 1, PSA 92.37, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: GBAMHVNDWHYNBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.5, ALogP 5.06, HBA 5, HBD 1, PSA 92.51, QED 0.33
Compound (SMILES): O=C(O)C1Sc2nc(O)sc2C2c3cc(Cl)ccc3OC(=O)C12
InChIKey: GLRLETCXFWLLIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.81, ALogP 2.73, HBA 7, HBD 2, PSA 96.72, QED 0.59
Compound (SMILES): COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2
InChIKey: RCLFRVZNHRFQGE-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 413.21, ALogP 4.44, HBA 7, HBD 2, PSA 102.29, QED 0.53
Compound (SMILES): CC(C)(C)OOC(=O)c1ccccc1
InChIKey: GJBRNHKUVLOCEB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 194.23, ALogP 2.57, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): Cc1ccc(OCC(=O)N(C)CCc2ccccn2)cc1
InChIKey: RAKDXZONJQBIGU-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 284.36, ALogP 2.47, HBA 3, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(O)CCCC2=N1
InChIKey: WBAMGZSSYGJFAC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.43, ALogP 3.61, HBA 6, HBD 1, PSA 81.01, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
InChIKey: CVVTWVJFTXMTEF-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 402.43, ALogP 1.8, HBA 6, HBD 2, PSA 127, QED 0.73
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: OEPSPKUXYVLHDI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.53, ALogP 3.97, HBA 6, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)o2)cc1
InChIKey: CCJJXZYERJXKRY-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.29, ALogP 2.69, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cc1cc(Cl)nc2ccc(Cc3ccc4nc(Cl)cc(C)c4c3)cc12
InChIKey: RVHRUJSUMLKIHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.28, ALogP 6.3, HBA 2, HBD 0, PSA 25.78, QED 0.39
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)c2C)no1
InChIKey: QPPVPRWFXCWFPI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.91, ALogP 3.99, HBA 9, HBD 0, PSA 91.63, QED 0.34
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: ZHYPLTMUXXKYEI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 5571 nM (pChEMBL 5.25)
Descriptors: MW 482.63, ALogP 3.58, HBA 6, HBD 1, PSA 57.58, QED 0.37
Compound (SMILES): CC1CCCN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=S)[nH]c3c2)C1
InChIKey: JEZOEKSEPONGJX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.52, ALogP 3.71, HBA 6, HBD 1, PSA 76.56, QED 0.63
Compound (SMILES): COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIKey: YAINLXWGEQQWJH-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.32, ALogP 5.61, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1nc[nH]n1
InChIKey: BKTZLHNYEJDQDF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.73, ALogP 3.5, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCCc2ccccc2)o1
InChIKey: ZJAYFTZSKHIXID-MDZDMXLPSA-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 255.32, ALogP 2.96, HBA 2, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1
InChIKey: AVKCHYMKYJVLNX-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 403.46, ALogP 2.58, HBA 8, HBD 2, PSA 110.52, QED 0.43
Compound (SMILES): CCOc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O
InChIKey: FQSDQHJDIJZSAI-WYMLVPIESA-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 333.39, ALogP 4.73, HBA 4, HBD 0, PSA 48.42, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2SC)cc1
InChIKey: ZOFRATHMKANLLH-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 271.38, ALogP 4.22, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccccc1
InChIKey: LVTRGMZWIGCVML-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 380.88, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2N)cc1OC
InChIKey: HGMMYFQNXSPVTA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.79, ALogP 2.89, HBA 7, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): Cc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)cc1
InChIKey: DQDIXBCCMXOAFY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.3, ALogP 4.08, HBA 8, HBD 0, PSA 82.52, QED 0.44
Compound (SMILES): CCCCSc1nc(C)cc(N=C(S)Nc2ccc(OC)cc2)n1
InChIKey: DBTNATRUUIBRRF-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 362.52, ALogP 4.72, HBA 5, HBD 2, PSA 59.4, QED 0.19
Compound (SMILES): FC(F)(F)c1cccc(Sc2nc(-c3ccccc3)nnc2C(F)(F)F)c1
InChIKey: NXNGUOBTYWUBGM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.34, ALogP 5.73, HBA 4, HBD 0, PSA 38.67, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2nc(N(c3ccccc3)c3ccccc3)nc(-n3nc(C)cc3C)n2)n1
InChIKey: NXFVZVNBDJQOMR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.52, ALogP 4.95, HBA 8, HBD 0, PSA 77.55, QED 0.39
Compound (SMILES): COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: KUDROKQZAWAWLJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 433.47, ALogP 1.93, HBA 8, HBD 3, PSA 122.54, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1
InChIKey: CHVGKMBLOXGXOE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.45, ALogP 3.23, HBA 6, HBD 2, PSA 96.87, QED 0.64
Compound (SMILES): Cc1ccc2nc(O)c(C3C(C#N)=C(N)Oc4c3ccc3cccnc43)cc2c1
InChIKey: LNOYXMIEHIAIKZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.41, ALogP 4.02, HBA 6, HBD 2, PSA 105.05, QED 0.52
Compound (SMILES): O=c1c2ccc(Cl)cc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: BGVCMWMQKJAGHT-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 21981 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.69, ALogP 2.86, HBA 6, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): CN1CCN(c2cc3c(c4c2[nH]c2ccccc24)C(=O)CC(C)(C)C3)CC1.Cl
InChIKey: LHQMPGKJVNFHSK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.49, ALogP 4.23, HBA 3, HBD 1, PSA 39.34, QED 0.71
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc4c5c(cccc35)CC4)C2=O)c1
InChIKey: GGSBZOUUFOPMLG-NDENLUEZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.42, ALogP 3.61, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: GQHJCAZJUPPGEC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 474.63, ALogP 7.24, HBA 6, HBD 1, PSA 86.59, QED 0.34
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1
InChIKey: WYYHHQCZFQNMOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.6, ALogP 4.2, HBA 5, HBD 2, PSA 52.99, QED 0.36
Compound (SMILES): Cc1cc(C(=S)N2CCOCC2)c(C)n1C1CCCC1
InChIKey: ZGNYZIGGRDKRRO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.45, ALogP 3.23, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CCn1c2ccccc2c2c3ncc4cccn4c3ccc21
InChIKey: BJSMVXRUORIPBE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.35, ALogP 4.62, HBA 3, HBD 0, PSA 22.23, QED 0.44
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NCc1ccco1
InChIKey: BPLAAKOUYIZJSA-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 374.44, ALogP 3.86, HBA 5, HBD 1, PSA 72.43, QED 0.56
Compound (SMILES): COc1cc(NC(S)=Nc2ccc(OC(F)F)cc2)cc(OC)c1
InChIKey: RYKAOERAICTGRR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.38, ALogP 4.33, HBA 4, HBD 2, PSA 52.08, QED 0.46
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)sc3ccccc3c2=O)c(O)sc2ccccc12
InChIKey: ZWLPVHFFVSQBJD-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4292.11 nM (pChEMBL 5.369999885559082)
Descriptors: MW 444.53, ALogP 5.43, HBA 6, HBD 2, PSA 74.6, QED 0.39