lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-n2ncc3c(O)nc(SCC(=O)NCCC4=CCCCC4)nc32)c1
InChIKey: JFKXVMKWWJTDBJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.54, ALogP 3.93, HBA 7, HBD 2, PSA 92.93, QED 0.34
Compound (SMILES): CCN(CC)CCCN=C(S)Nc1ccc(Br)cc1
InChIKey: VGKCPRBLOFITDA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.32, ALogP 3.88, HBA 2, HBD 2, PSA 27.63, QED 0.34
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccnc3)C2=O)cc1OC
InChIKey: LUZJKQYECCXQBI-SXGWCWSVSA-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 399.43, ALogP 2.77, HBA 7, HBD 1, PSA 97.83, QED 0.75
Compound (SMILES): Oc1c2c(nc3cc(-c4ccc(Cl)cc4)nn13)CCS2
InChIKey: BSSAPLNJVHGELR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.77, ALogP 3.4, HBA 5, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1
InChIKey: CLBOIRXVQIRJCD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.36, ALogP 3.45, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4ccncc4)C3)C2)cc1
InChIKey: KMQNOWGKKYOLNF-QFIPXVFZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.46, ALogP 3.08, HBA 4, HBD 0, PSA 60.23, QED 0.84
Compound (SMILES): Cc1nc(COc2ccc(C(=O)NCc3ccccc3CN3CCCCC3)cc2)cs1
InChIKey: RMUFSGVJIGGVGW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.59, ALogP 4.95, HBA 5, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1Cc1ccco1
InChIKey: RNDRUEOHPFSIRN-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 396.39, ALogP 3.98, HBA 6, HBD 1, PSA 72.95, QED 0.64
Compound (SMILES): CCc1nn2c(NCCCO)cc(C)nc2c1-c1ccc(F)cc1
InChIKey: TYVAYYOUOVONTA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.39, ALogP 3.2, HBA 5, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: HEIKDZKZBUQGGS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 497.55, ALogP 3.13, HBA 5, HBD 1, PSA 96.02, QED 0.54
Compound (SMILES): CCOc1nnc(C)c2c(C)n(-c3cccc(Cl)c3)nc12
InChIKey: TZWHESQEBMPUFC-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 302.77, ALogP 3.48, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1CCCO1
InChIKey: MWEFAQMXOZMFMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.37, ALogP 0.48, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C)c1C
InChIKey: VQMADAOSOBFRHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.47, ALogP 4.09, HBA 8, HBD 1, PSA 99.52, QED 0.51
Compound (SMILES): CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4c(F)cccc4F)[C@H]3C1CC2
InChIKey: JBPGDEKLKIFDTA-AJVZMOHSSA-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 2.85, HBA 5, HBD 1, PSA 100.63, QED 0.81
Compound (SMILES): O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: RICSYLPYXRRUCO-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 419.93, ALogP 3.06, HBA 5, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(C)C)cc2)sc2nc[nH]c(=O)c12
InChIKey: CNWKIJFMADPJNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 3.67, HBA 4, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CCCCOC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: QISZUXNANQFOSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.38, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C34CC5CC(C3)CC(n3nnc(C)n3)(C5)C4)CC2)c1
InChIKey: FQFHYTDIKSGVQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.59, ALogP 3.24, HBA 6, HBD 0, PSA 67.15, QED 0.74
Compound (SMILES): O=C(NC(=S)Nc1ncc(Br)cc1Br)c1ccccc1
InChIKey: FKQZCORYQDAYHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.11, ALogP 3.73, HBA 3, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(-n2cnnn2)cc1
InChIKey: IHSVKIQLCNMTQO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.33, ALogP 1.63, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CC1(C)OC(C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1
InChIKey: OWVIRVJQDVCGQX-MBMZGMDYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 466.58, ALogP 5.38, HBA 4, HBD 2, PSA 58.92, QED 0.4
Compound (SMILES): O=C(NC1CC1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: ZASITPLMTJDMOE-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 304.35, ALogP 3.3, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(CSCC(=O)NC1CCCC1)Nc1ccccc1
InChIKey: ZOSJUBVYPFLRBM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.4, ALogP 2.42, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: RWSJPESCUJCQNS-VQTJNVASSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 463.54, ALogP 2.79, HBA 5, HBD 3, PSA 116.56, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2cc3c(n2)CCCCC3)c1
InChIKey: BUWHCSGEYPUCQO-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 297.4, ALogP 3.41, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(F)cc2F)CC1
InChIKey: MIECKOJTLCFSPA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.32, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1cc(-c2cccs2)c(C#N)c(S)n1
InChIKey: AJMSNHGKNZFNOS-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 232.33, ALogP 3.28, HBA 4, HBD 1, PSA 36.68, QED 0.77
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2CCSc1nc2ccccc2s1
InChIKey: NVNYMUOORYFAIX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.61, ALogP 0.94, HBA 11, HBD 2, PSA 112.28, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cnc3ccccc32)cc1
InChIKey: JWCRRTRVAWGRSH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.41, ALogP 5.26, HBA 4, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): O=C(Nc1nc(=O)c2ccccc2s1)c1ccc(F)cc1
InChIKey: LLXRHWMYQMGCDT-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 300.31, ALogP 3.05, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIKey: GZOFAFIGHQMKMJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.22, ALogP 3.59, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2nc(C)c(C(C)=O)c2C)cc1
InChIKey: KTMQMKZIALYGAG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.4, ALogP 2.1, HBA 6, HBD 2, PSA 93.45, QED 0.75
Compound (SMILES): O=C(CSC1=NCCS1)N1CCc2ccccc21
InChIKey: CWTPMMZLGFDHRT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.4, ALogP 2.41, HBA 4, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: WDRUEBKEVAZKMC-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 466.56, ALogP 4.4, HBA 5, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): COc1ccc(C(=O)c2oc3ccc(OC)cc3c2N)cc1
InChIKey: SUVDQCRXQVEAAB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 3.26, HBA 5, HBD 1, PSA 74.69, QED 0.75
Compound (SMILES): Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc1O
InChIKey: INXLTEBJWFQKPN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.94, ALogP 1.16, HBA 8, HBD 1, PSA 116.59, QED 0.68
Compound (SMILES): Cc1oc(-c2ccccc2Cl)[n+]([O-])c1C.Cl
InChIKey: RMHSPBALNAYZAY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.66, ALogP 2.85, HBA 2, HBD 0, PSA 40.08, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)NC(c2ccccc2)=C(OC2CCCCC2)C1
InChIKey: GNPDMHVEMLMHGX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.43, ALogP 3.6, HBA 5, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(=O)C1
InChIKey: XOIOEPQEOGMHSP-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 199.21, ALogP 1.12, HBA 3, HBD 1, PSA 70.12, QED 0.74
Compound (SMILES): Cc1cc(C(=N)NOC(=O)c2ccc(Cl)cc2)no1
InChIKey: BHAOJCSJKASAMB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.68, ALogP 2.32, HBA 5, HBD 2, PSA 88.21, QED 0.5
Compound (SMILES): COc1ccc(OCCNS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZTADQMIBGLGDBE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.4, ALogP 2.19, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): Cc1cc(C)c2cc(C(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)[nH]c2c1
InChIKey: XOIABVHXYJSPGR-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 378.45, ALogP 4.66, HBA 2, HBD 1, PSA 53.17, QED 0.67
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(CC)c(=O)n2CC
InChIKey: CBRNZSKWMZRSOX-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 422.53, ALogP 4.09, HBA 6, HBD 1, PSA 68.5, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)ccc1Br
InChIKey: NRTFVRSOGWORDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.32, ALogP 2.52, HBA 4, HBD 2, PSA 95.16, QED 0.78
Compound (SMILES): CCN(C(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1)C1CCS(=O)(=O)C1
InChIKey: AEZLXFCSAVPTTI-XNTDXEJSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.46, ALogP 1.18, HBA 7, HBD 0, PSA 113.77, QED 0.38
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)c3ccncc3)cc2c1
InChIKey: CEGUBYAIBRIQKL-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 373.41, ALogP 4.08, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCOCC2)cc1
InChIKey: CHWPFAJBLHRKQM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 346.45, ALogP 2.68, HBA 5, HBD 0, PSA 59.5, QED 0.86
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-]
InChIKey: DXCSRGRTJZBAED-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.39, ALogP 3.06, HBA 3, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCCC(=O)O)cc2)cc1
InChIKey: QTFRNNFECXQSLS-HKOYGPOVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 522.58, ALogP 3.51, HBA 6, HBD 3, PSA 138.87, QED 0.2
Compound (SMILES): CCC(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1
InChIKey: MIIXOTBBVVKIDZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 335.41, ALogP 2.99, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): CCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: SQHWNJZMMIIRJO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.46, ALogP 2.52, HBA 6, HBD 2, PSA 92.25, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)c1
InChIKey: ILTQZISPMLBPQU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.48, ALogP 3.61, HBA 7, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C
InChIKey: VEQJPCVHDNYUGV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.44, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): CC12CC3(C)CC(C)(C1)CC(NC(=O)N1CCCC1)(C2)C3
InChIKey: IYHMIMHTYZCMKJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.45, ALogP 3.93, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCC/C=C1/CCCOC(C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1
InChIKey: ATAUUUJDIYOBDC-UUASQNMZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.49, ALogP 3.93, HBA 4, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1C
InChIKey: SNYVAIVACJFSEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.42, ALogP 4.94, HBA 4, HBD 1, PSA 65.79, QED 0.58
Compound (SMILES): CCNC(=O)c1cc2ccccc2o1
InChIKey: CWXDMDKIJFVDLT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 189.21, ALogP 2.18, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: FIECWVXKVDDZFS-SDNWHVSQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 556.06, ALogP 2.59, HBA 7, HBD 2, PSA 138.95, QED 0.43
Compound (SMILES): COc1cc2nc(NCc3ccccc3Cl)n3nc(-c4cccnc4)nc3c2cc1OC
InChIKey: NPMZVGQKTYJQGQ-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 446.9, ALogP 4.62, HBA 8, HBD 1, PSA 86.46, QED 0.41
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN(C)CCc2c(C)n[nH]c2C)c(F)c1
InChIKey: JWKMTGJTAIJODT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 3.24, HBA 4, HBD 2, PSA 69.83, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(Br)s2)nc(-n2cccc2)n1
InChIKey: DMIQCCQPGJOZFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.22, ALogP 4.07, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1cccs1
InChIKey: GTAMVRQGFBZNFS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.49, ALogP 2.43, HBA 6, HBD 2, PSA 105.48, QED 0.55
Compound (SMILES): CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2ccccc2)CC1
InChIKey: BLYRUDXXTLJBPA-VAWYXSNFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.51, ALogP 2.68, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cc1c(NC(=O)C(C)Sc2nnc(-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: GKDIAVPMGISXAJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 435.51, ALogP 3.65, HBA 8, HBD 1, PSA 94.95, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1
InChIKey: KRDBYPYTIGIHOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.53, ALogP 4.62, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCCc3ccc(SC)cc3)c12
InChIKey: OOBQLQVKSLDSOH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.49, ALogP 4.39, HBA 7, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2
InChIKey: RMVZECFNOTWEKD-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 424.49, ALogP 4.08, HBA 6, HBD 2, PSA 85.22, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: WOCWBVJIEJWQEA-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 459.57, ALogP 2.63, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): Cc1ccccc1Cn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O
InChIKey: XDZVKHKMLOIQSU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 328.32, ALogP 2.63, HBA 4, HBD 0, PSA 44, QED 0.69
Compound (SMILES): O=C(CCn1nnc2ccccc2c1=O)NCC1CCC(C(=O)O)CC1
InChIKey: IKLGHGVERJIOAB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 1.19, HBA 6, HBD 2, PSA 114.18, QED 0.8
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O
InChIKey: DIWWBOAICJANEN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.51, ALogP 3.26, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1F
InChIKey: GHEBTNLXSHYLHO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.43, ALogP 2.89, HBA 3, HBD 2, PSA 82.27, QED 0.87
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)c21
InChIKey: HTOYHROMNDPHIR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.84, ALogP 3.53, HBA 4, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): CCn1ccnc1CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
InChIKey: ZEQGSHYPLIVMPQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.5, ALogP 1.34, HBA 5, HBD 2, PSA 79.26, QED 0.68
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1
InChIKey: BMROXQUNOIUVTJ-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 340.45, ALogP 1.76, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3ccc(F)cc3)C(=O)N2)cc1
InChIKey: BESSZOKKROGGSB-GDNBJRDFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.3, ALogP 3.05, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
InChIKey: MJHBEZDZCTZTFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.55, ALogP 2.88, HBA 6, HBD 0, PSA 96.61, QED 0.72
Compound (SMILES): N#Cc1c(O)nc(-c2ccncc2)nc1-c1ccccc1
InChIKey: PPYLBYCMUVCZIK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 274.28, ALogP 2.78, HBA 5, HBD 1, PSA 82.69, QED 0.78
Compound (SMILES): CCCc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: XPVIHXUFUYYDQE-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.29, ALogP 2.52, HBA 2, HBD 1, PSA 45.75, QED 0.81
Compound (SMILES): COc1cccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCO4)c1
InChIKey: PIYAGULNSHZGTA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.51, ALogP 3.93, HBA 7, HBD 0, PSA 83.83, QED 0.45
Compound (SMILES): Brc1ccccc1OCCOCCOc1cccc2cccnc12
InChIKey: LPGRWVPBASBVQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.26, ALogP 4.47, HBA 4, HBD 0, PSA 40.58, QED 0.53
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1
InChIKey: SPZHGVWNKMJZIY-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 402.5, ALogP 3.41, HBA 7, HBD 2, PSA 97.12, QED 0.59
Compound (SMILES): CCC1=[N+](CC(=O)c2ccc(C)cc2)CCn2cccc21.[Br-]
InChIKey: YFLPQKJWEIANNN-UHFFFAOYSA-M
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 281.38, ALogP 2.9, HBA 2, HBD 0, PSA 25.01, QED 0.62