lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCc1ccc(OCC(=O)OC)cc1OCC(=O)OC
InChIKey: IUFKEOHASUWSDQ-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 338.4, ALogP 2.91, HBA 6, HBD 0, PSA 71.06, QED 0.46
Compound (SMILES): Cn1nnc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc21
InChIKey: WDDZWWPVZTYNRQ-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 325.33, ALogP 2.02, HBA 6, HBD 2, PSA 90.3, QED 0.77
Compound (SMILES): Cc1cc2ncn(-c3nnnn3-c3ccccc3)c2cc1C
InChIKey: KAMYGEKAZCJHDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.33, ALogP 2.62, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XHMOYVSRRNPJOA-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 339.42, ALogP 3.94, HBA 5, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): S=C(Nc1ccc2c(c1)OCO2)N1CCCC1
InChIKey: HLELJEIRAGMFMT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 250.32, ALogP 2.21, HBA 3, HBD 1, PSA 33.73, QED 0.77
Compound (SMILES): C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(Br)c1
InChIKey: PFYWGXRZYLXVDH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 476.36, ALogP 3.48, HBA 7, HBD 2, PSA 102.05, QED 0.36
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)nc2n1
InChIKey: HESWEROYGXZQRL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.46, ALogP 1.78, HBA 7, HBD 1, PSA 109.56, QED 0.71
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1
InChIKey: WLXDDBZZYPVLSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.41, ALogP 2.5, HBA 6, HBD 1, PSA 71.64, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CSc2c[nH]nn2)c1
InChIKey: ILELQLVUYIQMJH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 248.31, ALogP 1.84, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): COc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIKey: WMGZVGMUNKHUAP-ICSBZGNSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.39, ALogP 4.26, HBA 2, HBD 0, PSA 26.25, QED 0.67
Compound (SMILES): CCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S
InChIKey: XTGUPMZDWXYAEP-YFHOEESVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.4, ALogP 2.09, HBA 5, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cccc2ccccc12)NCC1CCCO1
InChIKey: OJGPOOZUVHATRS-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 313.35, ALogP 2.29, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2nc3ccc([N+](=O)[O-])cc3cc21
InChIKey: UDCCETPAMRECQX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.43, ALogP 4.59, HBA 5, HBD 0, PSA 64.2, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIKey: BFEWQUYRXOPUSK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 437.25, ALogP 1.1, HBA 9, HBD 0, PSA 97.35, QED 0.44
Compound (SMILES): O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: VSRSQRYILCZIFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.27, ALogP 3.66, HBA 3, HBD 1, PSA 74.68, QED 0.79
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NCCN(CC)c2ccccc2)CC1
InChIKey: BPYIZDAKXDABEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.54, ALogP 2.08, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: QBRZMAFZMNHMTN-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  3324 nM (pChEMBL 5.478000164031982)
Descriptors: MW 430.35, ALogP 3.59, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): CC1=CC2CC1C1C(=O)N(c3ccc(C(=O)Nc4cc(C)on4)cc3)C(=O)C21
InChIKey: MNXBSYVVUROKIR-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 377.4, ALogP 2.94, HBA 5, HBD 1, PSA 92.51, QED 0.66
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O
InChIKey: STEJAUDALALGML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 2.16, HBA 5, HBD 1, PSA 61.34, QED 0.76
Compound (SMILES): COc1ccccc1C1=NOC(COc2ccc(Cl)c3cccnc23)C1
InChIKey: ODPBTEDVAPTAEU-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 368.82, ALogP 4.47, HBA 5, HBD 0, PSA 52.94, QED 0.67
Compound (SMILES): COCc1c(Br)c(C)nc(OCC(=O)O)c1C#N
InChIKey: ZBCVUKKYCFGHFC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.12, ALogP 1.63, HBA 5, HBD 1, PSA 92.44, QED 0.89
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ncccn1)C2=O
InChIKey: IUHFHKXIELVUJV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.22, ALogP 0.98, HBA 5, HBD 1, PSA 100.46, QED 0.82
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3cccc(Br)c3F)CC2)n1C
InChIKey: HCSWAMGBOJXIHF-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 488.38, ALogP 2.61, HBA 6, HBD 0, PSA 71.85, QED 0.61
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCOCC1
InChIKey: DMELNXGLOGXPSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.32, ALogP 1.26, HBA 6, HBD 1, PSA 93.94, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1sc2ccccc2c1Cl
InChIKey: ZPEXOIAHISDPHU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.83, ALogP 2.47, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Nc1[nH]cnc2nc(SCCOc3ccc(Cl)cc3)nc1-2
InChIKey: MGRVLCVYSZXKHE-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 321.79, ALogP 2.71, HBA 6, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cncc(Br)c2)C1
InChIKey: NRYCLPLDDINGHK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 341.21, ALogP 2.26, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1cccc(N(C)C)c1
InChIKey: BLCDALNXTYPIDY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 3.32, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)NCc3ccco3)c2n1
InChIKey: RVZFEWKYABDLEY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.41, ALogP 2.98, HBA 6, HBD 1, PSA 94.2, QED 0.49
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)n1
InChIKey: GDZBADRLYUUFBB-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 426.45, ALogP 2.88, HBA 7, HBD 2, PSA 119.51, QED 0.64
Compound (SMILES): N#Cc1c(N)nc(SCc2ccncc2)c(C#N)c1-c1cccs1
InChIKey: GZVBMZVUQHYVFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 54760 nM (pChEMBL 4.260000228881836)
Descriptors: MW 349.44, ALogP 3.82, HBA 7, HBD 1, PSA 99.38, QED 0.72
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)COc1ccccc1F
InChIKey: SHIKGRXBQAGCQF-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 317.35, ALogP 3.16, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(COC(=O)C1=COCCO1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: UBARDIJVHKFTIZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.35, ALogP 2.85, HBA 6, HBD 1, PSA 83.09, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)C(C)C)CC(=O)N2
InChIKey: WCAHLHHNESWBHR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 3.52, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(OC)c1
InChIKey: SDYPONVFAGCTQS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.37, ALogP 3.84, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): N#Cc1nc(-c2ccccc2Cl)oc1N1CCOCC1
InChIKey: JZDOKYXDZWHOMI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.72, ALogP 2.7, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccco1
InChIKey: SZKDSAHJWZIMED-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.68, ALogP 2.92, HBA 5, HBD 1, PSA 72.43, QED 0.79
Compound (SMILES): CC(C)c1ccccc1NC(=O)Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: WLUXBZLMBOFNTM-WUKNDPDISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.51, ALogP 5.97, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): COc1ccc(-c2ncc(CN3CCC(CO)(Cc4cccc(OC)c4)CC3)cn2)cc1
InChIKey: BICPISUFAGOIBR-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 433.55, ALogP 3.98, HBA 6, HBD 1, PSA 67.71, QED 0.58
Compound (SMILES): CN(CCc1ccccn1)C(=S)NC(=O)c1ccco1
InChIKey: DPHYIKKPNCONIT-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 289.36, ALogP 1.86, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): COc1ccccc1OCC(=O)NNC(=O)c1cnccn1
InChIKey: XTMCJSGRXDMWEA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.29, ALogP 0.33, HBA 6, HBD 2, PSA 102.44, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)CN2CCN(Cc3ccc(C)cc3)C2=O)cc1
InChIKey: JNFIMEKIWUHJOT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.45, ALogP 2.86, HBA 2, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)O)C1
InChIKey: ZMAOISIVSYRNLT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.42, ALogP 3.88, HBA 4, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: XYYTURBIQAGDNG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.61, ALogP 3.08, HBA 8, HBD 2, PSA 127.22, QED 0.45
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1
InChIKey: YHTZUQCBUIARIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.45, ALogP 3.09, HBA 5, HBD 2, PSA 98.37, QED 0.77
Compound (SMILES): O=C(c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: MLWXFIPSTWMNJP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.9, ALogP 3.45, HBA 6, HBD 0, PSA 84.51, QED 0.43
Compound (SMILES): COc1cc(NC(=O)c2cccc(C)c2)c(OC)cc1NC(=O)CN1CCOCC1
InChIKey: QDCMRJXBBQLJNK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.47, ALogP 2.54, HBA 6, HBD 2, PSA 89.13, QED 0.73
Compound (SMILES): COc1ccc(C(CC(=O)O)c2ccc3c(c2)OCO3)cc1
InChIKey: SLYYYODCGYREOZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 300.31, ALogP 3.03, HBA 4, HBD 1, PSA 64.99, QED 0.92
Compound (SMILES): CCOCCc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: LROLDPWYRSNIRA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.43, ALogP 2.4, HBA 8, HBD 1, PSA 91.8, QED 0.68
Compound (SMILES): CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)cc1
InChIKey: MESBNKWYGJDTRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 518.58, ALogP 4.12, HBA 7, HBD 1, PSA 110.08, QED 0.29
Compound (SMILES): CC(C)Nc1nc(SC(C)C(=O)Nc2ccccc2)nc(N(C)C)n1
InChIKey: MOIKEUPMHVSPFZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.49, ALogP 2.88, HBA 7, HBD 2, PSA 83.04, QED 0.73
Compound (SMILES): Cn1nnnc1NC(=O)c1ccccc1Cl
InChIKey: BCICIAKVSFEKTI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.65, ALogP 1.12, HBA 5, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1
InChIKey: PZGOPBIQVXKEIF-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 316.37, ALogP 1.44, HBA 6, HBD 1, PSA 113.52, QED 0.84
Compound (SMILES): C=CCn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1
InChIKey: LBTXGLYYSXXYCD-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 376.55, ALogP 3.98, HBA 6, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N(CC)CC)c3ccccc23)CC1
InChIKey: RPUXGOCIKXPVCD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.51, ALogP 1.86, HBA 5, HBD 0, PSA 65.86, QED 0.53
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: CBEIWCMKEULQDG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.3, ALogP 1.19, HBA 7, HBD 0, PSA 80.33, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2)o1
InChIKey: PEEFZWHLGWFFPV-HNNXBMFYSA-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 377.51, ALogP 4.97, HBA 6, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): COc1cc(OC)c(NC2c3ccccc3C(=O)N2c2cc(C)ccn2)cc1Cl
InChIKey: QDECIZSMGKDTLE-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 409.87, ALogP 4.83, HBA 5, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2cc(NC(=O)c3cccs3)ccc2C)c1
InChIKey: AXXAEUXPRWJRHK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.44, ALogP 4.57, HBA 4, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): Nc1ccc(O)cc1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIKey: MCMZQIDCVDGLOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.42, ALogP 4.06, HBA 5, HBD 2, PSA 89.62, QED 0.37
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)Cn1cnc2ccccc2c1=O
InChIKey: MAECMOQCKAUBTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.37, ALogP 2.35, HBA 7, HBD 0, PSA 87.49, QED 0.49
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)c1c[nH]c2ccccc12
InChIKey: QHMCFYMOWCAJLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.4, ALogP 3.31, HBA 3, HBD 1, PSA 39.34, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIKey: GCRRVEIEYIYHOR-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 321.35, ALogP 1.87, HBA 4, HBD 2, PSA 92.7, QED 0.85
Compound (SMILES): CC1CCN(CCCCOc2cccc(C(C)C)c2)CC1.O=C(O)C(=O)O
InChIKey: RRORVCSTMOUJQN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.46, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCC(C)NS(=O)(=O)c1ccc(OC)c(C)c1
InChIKey: VSJRORVFNOUUFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.38, ALogP 2.47, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCc1nc2ccc(C(=O)NCc3ccccc3)cc2nc1CC
InChIKey: HSACPABJEOOYJH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.41, ALogP 3.68, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccncc1
InChIKey: BGYMOCCFNISYIR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1
InChIKey: MRHYRPLTDLYLAC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.52, ALogP 3.91, HBA 6, HBD 0, PSA 63.49, QED 0.47
Compound (SMILES): Cl.c1cncc(CNc2ncnc3sc4c(c23)CCC4)c1
InChIKey: OVNUVRIORRNUEX-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 282.37, ALogP 3.19, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)NCC1CCCO1
InChIKey: MPBNGMUVGDRNNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.81, ALogP 2.11, HBA 4, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): CCc1nnc(NC(=O)CSc2nccn2-c2ccccc2)s1
InChIKey: COGAIJHTAOITEZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.45, ALogP 3.02, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OQTZETZGDICRIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.49, ALogP 2.08, HBA 7, HBD 0, PSA 96.23, QED 0.51
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1ccccc1Br
InChIKey: ABNZTFQQTSWZMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 349.25, ALogP 3.25, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: VMCVGDDPKWQJOZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.26, ALogP 5.49, HBA 3, HBD 3, PSA 62.72, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1OC
InChIKey: PIWJESYZCVBGFC-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 387.44, ALogP 4.2, HBA 5, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC1CCCc3ccccc31)C(=O)CO2
InChIKey: OERUSWUOZGKPRI-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 350.42, ALogP 2.91, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=C(NCc1cccs1)c1ccc(Cl)s1
InChIKey: AWOPWZCEYBBZLI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.77, ALogP 3.39, HBA 3, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1
InChIKey: KEFWQLVHNDTYSL-RAXLEYEMSA-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 284.34, ALogP 2.88, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccccc2s1
InChIKey: NFJAXZDABROSEY-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 401.51, ALogP 3.01, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)COc2ccc(F)cc2)cc1
InChIKey: YLBQCBCCVOSCMT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.31, ALogP 2.53, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1
InChIKey: XLRJJIPWXNJFNW-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 452.52, ALogP 2.65, HBA 8, HBD 1, PSA 115.38, QED 0.56
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)c1C
InChIKey: KCTHSJKBKMELEJ-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 451.59, ALogP 4.14, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): COc1ccc(OC)c(-c2nc3c(C)n[nH]c(O)c-3n2)c1
InChIKey: UJXQMYFIPJTVCG-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 286.29, ALogP 2, HBA 6, HBD 2, PSA 93.15, QED 0.76
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1
InChIKey: KVZQWESCFRSSID-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.34, ALogP 2.1, HBA 6, HBD 1, PSA 74.32, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: ZBWHAOGELBFEFX-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 327.34, ALogP 2.68, HBA 5, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): Cc1c(NC(=O)OCCNC(=O)Nc2ccccc2)sc(=S)n1C
InChIKey: SAXSATFDVAEIBP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.47, ALogP 3.49, HBA 6, HBD 3, PSA 84.39, QED 0.56
Compound (SMILES): CC(N=C(S)Nc1ccccc1OC(F)F)C(C)(C)C
InChIKey: HVSIKBYHUDFOEQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.39, ALogP 4.42, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): CCC(CO)Nc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: YKCYNBVEMRCWRC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.28, ALogP 2.33, HBA 5, HBD 2, PSA 88.29, QED 0.64
Compound (SMILES): CCC(C)(C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIKey: ORVJNLHVHJVTNR-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 320.37, ALogP 3.39, HBA 6, HBD 1, PSA 98.02, QED 0.67
Compound (SMILES): COc1ccc(NC2=Nc3cccc4cccc2c34)cc1OC
InChIKey: IMICCSLWVXIYPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.35, ALogP 4.36, HBA 4, HBD 1, PSA 42.85, QED 0.78