lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1cccc(Cl)c1
InChIKey: NYNPHYAHCLMSAO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.8, ALogP 3.14, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1O
InChIKey: ALPABHREUMPPOX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.35, ALogP 1.42, HBA 5, HBD 1, PSA 51.16, QED 0.85
Compound (SMILES): CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccccc2)c1C
InChIKey: GXNSCDANVXOJHX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.37, ALogP 2.08, HBA 6, HBD 1, PSA 82.45, QED 0.79
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCOC)c(O)c2c1
InChIKey: XWYPGPYVDLKBRZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.5, ALogP 2.53, HBA 6, HBD 2, PSA 108.83, QED 0.53
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccnc(Cl)c3)C2=O)CC1
InChIKey: NABFFHVYWIDUAY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 341.2, ALogP 1.31, HBA 5, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): CCCCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: CIWKGKNXYKKICX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.59, ALogP 6.26, HBA 6, HBD 2, PSA 98.62, QED 0.48
Compound (SMILES): CCCn1c(NC(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: UTILZSJXYALFBQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.37, ALogP 4.01, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)C2CC(=O)NN2Cc2ccccc2)s1
InChIKey: SJTWRSKSTPTTPG-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 387.46, ALogP 2.34, HBA 6, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): CN(c1ccc(C(=O)NCCSCc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: IKNPNWFTAFWZPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.59, ALogP 4.17, HBA 4, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): CN1CCN(CC(O)COCc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: RVUWJJVLTHJFPZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 0.54, HBA 6, HBD 1, PSA 54.4, QED 0.83
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(F)c(F)c1
InChIKey: DEHFBAZNHKQZPN-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 283.27, ALogP 2.79, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: CXTRBASLJFHWJJ-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 482.36, ALogP 2.12, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): CCC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O
InChIKey: VINGTFWNMOXCNQ-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 320.39, ALogP 3.86, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2cccs2)on1
InChIKey: IFAAOARLEKDWEC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.3, ALogP 2.93, HBA 5, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2nc1C
InChIKey: DZGPBGXLVWIEME-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2969 nM (pChEMBL 5.53000020980835)
Descriptors: MW 321.38, ALogP 4.3, HBA 4, HBD 0, PSA 48.42, QED 0.66
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: AJUYTEPCYGRYSY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.92, ALogP 3.47, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): COC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1
InChIKey: KRHOARWLRJRQBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.38, ALogP 2.06, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccccc3)(C(=O)OC)[C@@H]21
InChIKey: SQTQLYLREOGMAB-PICNGLBESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 569.66, ALogP 3.46, HBA 7, HBD 0, PSA 98.15, QED 0.4
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1CCc1ccccc1
InChIKey: PKNSQXWOSKEWFD-PTNGSMBKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.45, ALogP 3.53, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1-c1cc2ccccc2oc1=O
InChIKey: SNLMPMGNJIYVJB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.28, ALogP 6.03, HBA 4, HBD 1, PSA 68.54, QED 0.39
Compound (SMILES): O=C(NC(=S)NCCc1ccccc1)c1ccccc1
InChIKey: WTHFYGYKFAIQEO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.38, ALogP 2.53, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(Cl)cc1
InChIKey: COSAMMXGCGZDAA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.88, ALogP 1.94, HBA 6, HBD 2, PSA 101.05, QED 0.66
Compound (SMILES): O=C(NN=C1CCCC1)c1ccc(O)cc1
InChIKey: DRNOWPHVKKHHST-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 218.26, ALogP 2.05, HBA 3, HBD 2, PSA 61.69, QED 0.75
Compound (SMILES): SC1=NC(c2ccccc2)=NCN1c1ccc(Br)cc1
InChIKey: YDFYWPBKXIXYRB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 346.25, ALogP 3.96, HBA 3, HBD 1, PSA 27.96, QED 0.82
Compound (SMILES): Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccs1
InChIKey: XEBRNERQSCQYKA-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 334.4, ALogP 4.04, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): COc1cc2c(cc1C1NC(S)=NC(C)=C1C(N)=O)CCCC2
InChIKey: YPKCNOOBMMFARO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.44, ALogP 2.26, HBA 4, HBD 3, PSA 76.71, QED 0.74
Compound (SMILES): CCCCNC(=O)Nc1nc[nH]n1
InChIKey: MYRXZZDVUMRFNR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 183.21, ALogP 0.73, HBA 3, HBD 3, PSA 82.7, QED 0.6
Compound (SMILES): O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc2nsnc12
InChIKey: ITDJIHGYOSAAMP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.39, ALogP 1.9, HBA 7, HBD 1, PSA 90.41, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1
InChIKey: YIJXELYTXKYINB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 506.6, ALogP 3, HBA 7, HBD 1, PSA 104.71, QED 0.37
Compound (SMILES): Cn1c(=O)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: ADUXQWIKSOSSDH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.32, ALogP 0.27, HBA 7, HBD 3, PSA 122.01, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Br)o1
InChIKey: PTRPBDAYIPUTMG-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 427.32, ALogP 3.91, HBA 4, HBD 2, PSA 88.41, QED 0.76
Compound (SMILES): Cc1coc(C)c1C(=O)CC1(O)C(=O)N(C)c2ccc(Cl)cc21
InChIKey: LIGFQBAGJKILCI-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 333.77, ALogP 2.99, HBA 4, HBD 1, PSA 70.75, QED 0.88
Compound (SMILES): O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1
InChIKey: RKTLFUOJXIIVKG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.77, ALogP 1.72, HBA 4, HBD 2, PSA 87.63, QED 0.78
Compound (SMILES): COc1ccc(OC)c2c(C)c(C)[nH]c12
InChIKey: TXUCJSRUALPKHM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.26, ALogP 2.8, HBA 2, HBD 1, PSA 34.25, QED 0.82
Compound (SMILES): c1ccc2cc3[nH]c(CN4CCOCC4)nc3cc2c1
InChIKey: ZRSGUNKXJWMIDQ-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 267.33, ALogP 2.55, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CC1=C[C@@H](C)[C@@H](c2ccc(C(F)(F)F)cc2)OC1=O
InChIKey: JFFKBJNPGVFZIC-PELKAZGASA-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 270.25, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1cccnc1
InChIKey: PNPGPGOQDGBLDP-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 266.26, ALogP 2.44, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CCCC(c1nnnn1Cc1ccco1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: TZUQVZAHONQXJC-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 384.44, ALogP 2.21, HBA 8, HBD 0, PSA 93.43, QED 0.62
Compound (SMILES): COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(C)cc1C
InChIKey: SIWWXPJBANNKOU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.45, ALogP 3.27, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CC(C)[C@@H](C(N)=O)n1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O
InChIKey: JAECOOMGOGKVPT-JTQLQIEISA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.75, ALogP 0.02, HBA 6, HBD 2, PSA 119.95, QED 0.82
Compound (SMILES): O=C(CCl)N(CCc1ccccc1)CCc1ccccc1
InChIKey: JXPVKJHQSCSZGO-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 301.82, ALogP 3.54, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COC(=O)c1c(-c2ccc(SC)cc2)sc2ccccc12
InChIKey: VSRAXLGWFGGVFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.43, ALogP 5.08, HBA 4, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): COc1cc(CCN)ccc1O.Cl
InChIKey: AWRIOTVUTPLWLF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 21614 nM (pChEMBL 4.670000076293945)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: CRBHSIPIXSOHGB-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 328.39, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): CCOc1cc2[nH]c(=O)n(Cc3cccc(OC)c3)c(=O)c2cc1OCC
InChIKey: LBPZWRAMQOLYCB-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 370.41, ALogP 2.54, HBA 6, HBD 1, PSA 82.55, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc2ccccc2s1
InChIKey: GJHKVYZSTJDPHJ-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 374.42, ALogP 4.91, HBA 4, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): CC(NC(=O)CCn1c(=S)[nH]c2ccsc2c1=O)c1ccccc1
InChIKey: MTYDIHSCKXKXAE-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 359.48, ALogP 3.39, HBA 5, HBD 2, PSA 66.89, QED 0.69
Compound (SMILES): c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIKey: RIOQSEWOXXDEQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.29, ALogP 3.44, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3s2)CC1
InChIKey: DXEOOHFCYFUUNT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 399.95, ALogP 5.12, HBA 4, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccccc1Br
InChIKey: MSEDPVQAXSZIKM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.25, ALogP 3.31, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIKey: TWDSJCZGISSVAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.27, ALogP 0.76, HBA 7, HBD 1, PSA 108, QED 0.5
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: KTEFIFDRTZGOFT-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 450.5, ALogP 2.25, HBA 9, HBD 1, PSA 126.28, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LRMCQMBJEOKVTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.49, ALogP 3.34, HBA 5, HBD 1, PSA 82.71, QED 0.69
Compound (SMILES): O=C1/C(=C/c2cccs2)SC(=S)N1c1cccc(O)c1
InChIKey: PORBNNZWEVXVQP-WQLSENKSSA-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 319.43, ALogP 3.86, HBA 5, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2nsnc2c1
InChIKey: BKQVHAYFODNKFR-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 255.3, ALogP 2.94, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3F)on2)cc1
InChIKey: BYXULIPZMUVYTJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.3, ALogP 3.74, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): COc1cc(NC(S)=Nc2ccc(N(C)C(C)=O)cc2)cc(OC)c1
InChIKey: RFRBRNGOGFYCBS-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 359.45, ALogP 3.72, HBA 4, HBD 2, PSA 63.16, QED 0.49
Compound (SMILES): CCOS(=O)(=O)[O-].CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(F)cc21
InChIKey: JDIHOWZRZSXUOZ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.35, ALogP 3.99, HBA 2, HBD 0, PSA 20.26, QED 0.68
Compound (SMILES): Cc1nc(Oc2cccc(Cl)c2)c2oc3ccccc3c2n1
InChIKey: COBWGTHVAVRDMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.74, ALogP 5.13, HBA 4, HBD 0, PSA 48.15, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2cccnc2)cc1
InChIKey: OCRCWHOJCQLLPH-NQIDVDSZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 505.55, ALogP 4.64, HBA 6, HBD 2, PSA 106.62, QED 0.39
Compound (SMILES): CC1CC(C)(C)CC2(C1)N=C(S)N(c1ccccc1)N2
InChIKey: OVTBSTZJAQXFMX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.45, ALogP 3.84, HBA 3, HBD 2, PSA 27.63, QED 0.77
Compound (SMILES): Cc1nc(C)n(C(=O)N(c2ccccc2)c2ccccc2)n1
InChIKey: XSMRLKCJBGUGPO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 3.7, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): CC(C)(C)NN=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: FJCYFMUEKMQFSY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.34, ALogP 3.71, HBA 2, HBD 3, PSA 36.42, QED 0.34
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1CO2
InChIKey: BVABHBZKKZEGCF-DOMZBBRYSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.37, ALogP 1.77, HBA 6, HBD 0, PSA 62.46, QED 0.62
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCc2ccccc21
InChIKey: GOFUZVFSHNIODA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 370.47, ALogP 3.06, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): C/C=C/c1ccc(OCCCn2cncn2)c(OC)c1
InChIKey: ZNGXROVHYHXUOB-HWKANZROSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.34, ALogP 2.79, HBA 5, HBD 0, PSA 49.17, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2ccc3c(c2)CCCC3)c1
InChIKey: ONCNYJLJTKDHEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.39, ALogP 3.95, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cc1CO2
InChIKey: DYGDEULCDTUUNH-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 482.05, ALogP 5.21, HBA 5, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CCOC(=O)Nc1ccc2nc(Sc3ccc(Cl)cc3)sc2c1
InChIKey: AMNADWIXFLTXEV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.88, ALogP 5.67, HBA 5, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc(=O)c2c1
InChIKey: ICAJWIZVTKLKGQ-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 464.5, ALogP 3.56, HBA 7, HBD 2, PSA 131.26, QED 0.46
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)o1
InChIKey: AWCVKOCSTKEVJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.99, ALogP 4.19, HBA 6, HBD 0, PSA 80.06, QED 0.52
Compound (SMILES): Oc1nc2ccc(Br)cc2c(-c2ccccc2)c1N1CCOCC1
InChIKey: XLACUUBVCXQYMT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.26, ALogP 4.21, HBA 4, HBD 1, PSA 45.59, QED 0.72
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2nc1O
InChIKey: FEHZRVBODOWSKA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.56, ALogP 5.78, HBA 5, HBD 2, PSA 71.09, QED 0.22
Compound (SMILES): CNC(=O)Oc1ccc(N(C)C)cc1C(C)C
InChIKey: SSHFIIVNNLFNEQ-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 236.31, ALogP 2.59, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): c1ccc(SCc2nc(-c3ccncc3)no2)cc1
InChIKey: WVSOTBSXFZKNRX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)cc1
InChIKey: KYFGUOHLJMZVNX-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 425.43, ALogP 3.14, HBA 8, HBD 1, PSA 129.25, QED 0.37
Compound (SMILES): CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: NJNHMQHWMOVCTF-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 457.55, ALogP 4.42, HBA 6, HBD 2, PSA 101.93, QED 0.6
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(N)scc12
InChIKey: ZKKSPFGRDYACDU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.34, ALogP 2.35, HBA 7, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1SCc1ccccc1F
InChIKey: UIEPLZUFPHPLPX-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 465.98, ALogP 6.32, HBA 6, HBD 0, PSA 60.17, QED 0.31
Compound (SMILES): CCOc1ccc(NC(=S)N(CC)Cc2ccccc2)cc1
InChIKey: QBKDYPQAIZXQSW-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 314.45, ALogP 4.3, HBA 2, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): COc1ccc(-n2c(C)c(C)c3c(N)ncnc32)cc1
InChIKey: WCUGJOJSGAXETJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 42055 nM (pChEMBL 4.380000114440918)
Descriptors: MW 268.32, ALogP 2.63, HBA 5, HBD 1, PSA 65.96, QED 0.78
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1
InChIKey: ZNBFFDGZGHFAOU-ONEGZZNKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.31, ALogP 2.56, HBA 2, HBD 0, PSA 30.18, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N=C(S)Nc2ccccc2)n1
InChIKey: VPIJHXLGSJOKGZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 258.35, ALogP 3.12, HBA 3, HBD 2, PSA 50.17, QED 0.49
Compound (SMILES): Cc1ccc(OCCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: OVLNSFKCQSFSNA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.75, ALogP 4.2, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2cc(C)cc(C)c2)cc1
InChIKey: KJRSIQBZXJNVCU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.52, ALogP 5.1, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): Cc1cc(N)n(-c2ccc3ccccc3c2)n1
InChIKey: VHIBLPZLWCHLHH-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.28, ALogP 2.92, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): CCOC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C
InChIKey: MQIKOXHYAYTALU-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 297.31, ALogP 3.13, HBA 5, HBD 0, PSA 69.4, QED 0.54
Compound (SMILES): CCc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: GECNFQSCKZVWLR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.53, ALogP 4.53, HBA 5, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1
InChIKey: ZGDOXVJVHTYVBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.33, ALogP 3.98, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: NXZREHPETDOCIY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.48, ALogP 5.84, HBA 4, HBD 0, PSA 44.37, QED 0.39
Compound (SMILES): C=CCNC(=O)CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1
InChIKey: IDFJNMNFHGKTOO-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 406.49, ALogP 2.96, HBA 6, HBD 1, PSA 106.38, QED 0.3
Compound (SMILES): O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1cccc2ccccc12
InChIKey: TXIZEVHSFUUOCO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.45, ALogP 2.04, HBA 5, HBD 2, PSA 101.57, QED 0.41
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2
InChIKey: WZUVPPKBWHMQCE-CJNGLKHVSA-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47