lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)NCc1ccco1)C2=O
InChIKey: RVDLXHUSQGHZOI-FCHUYYIVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.4, ALogP 3.63, HBA 8, HBD 1, PSA 105.46, QED 0.65
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1c1ccc(Cl)cc1
InChIKey: YLOCCTNZHHPWTC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.79, ALogP 4.51, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): c1ccc(OCCOc2cccc3cccnc23)cc1
InChIKey: YHTRWMPAHREKMG-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 265.31, ALogP 3.69, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccccc2)c(C)c1
InChIKey: JBPIUKOTCREPNU-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 254.33, ALogP 3.63, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccc(Cl)c(Cl)c4)c3C)noc1-2
InChIKey: IHIOFBHIKKMNEB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.38, ALogP 5.87, HBA 6, HBD 1, PSA 82.18, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(CN(CC3CCC3)CC3CCCO3)c(C)o2)s1
InChIKey: ROXHWHGLHMNLMA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.52, ALogP 4.8, HBA 5, HBD 0, PSA 38.5, QED 0.71
Compound (SMILES): Brc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1
InChIKey: WFVWWRNDJBUIPZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.31, ALogP 4.39, HBA 4, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1[N+](=O)[O-]
InChIKey: DNRKFXPSJOWKDL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.26, ALogP 2.72, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): COC(=O)c1c(N)c(C#N)c(C)n1-c1ccccc1
InChIKey: KCYICFDDYXJKFK-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 255.28, ALogP 2.03, HBA 5, HBD 1, PSA 81.04, QED 0.83
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: LBSDEPHHOYZISL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.51, ALogP 2.57, HBA 7, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1cccs1
InChIKey: WIHWOHFNYIJEFH-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  36458 nM (pChEMBL 4.438000202178955)
Descriptors: MW 349.46, ALogP 2.4, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): CC(=O)NN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(NC(C)=O)C4=O)cc2C1=O
InChIKey: ANUDFMMJOPFCFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.35, ALogP 0.77, HBA 7, HBD 2, PSA 142.19, QED 0.69
Compound (SMILES): CCCN(CCC)CCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIKey: YARCPSFQASPPDP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.57, ALogP 3.76, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(N)=O)ccc2C)c1
InChIKey: GXBHJZLXQCFXJQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.4, ALogP 2.51, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CCc1ccc2c(c1)c1nnc(NN)nc1n2C
InChIKey: VENGTGQMTIWQOF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.29, ALogP 1.36, HBA 6, HBD 2, PSA 81.65, QED 0.52
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIKey: PXDKXDHECIHOGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.41, ALogP 4.08, HBA 7, HBD 0, PSA 108.88, QED 0.24
Compound (SMILES): CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: NVJCUSHRHPTHNL-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.39, ALogP 4.22, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CCc1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C
InChIKey: FBPRBLCSFXKZQD-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.29, ALogP 0.55, HBA 7, HBD 2, PSA 113.76, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C
InChIKey: KUCBLULWOWZPIA-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 340.43, ALogP 2.76, HBA 5, HBD 0, PSA 59.61, QED 0.72
Compound (SMILES): COc1ccccc1CNC(=O)c1c(O)nc2cc(OC)c(OC)cc2c1O
InChIKey: JUBWHGIVIUFWGS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.39, ALogP 2.6, HBA 7, HBD 3, PSA 110.14, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2ncnc3ccccc23)n1
InChIKey: FHWCEUXUCJYZNV-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 224.27, ALogP 2.43, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)c2csnn2)n1
InChIKey: TWIUXYBYTIRKAK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.26, ALogP 1.49, HBA 5, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): c1coc(-c2nc3c([nH]2)CCc2nonc2-3)c1
InChIKey: NKOFRNANOKVRLC-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 228.21, ALogP 1.82, HBA 5, HBD 1, PSA 80.74, QED 0.69
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc(Cl)c1O
InChIKey: GXCCKNAIYDGJME-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 364.79, ALogP 2.71, HBA 6, HBD 5, PSA 127.28, QED 0.48
Compound (SMILES): O=C(Cc1noc2ccccc12)Nc1ccc(Cl)cc1
InChIKey: FWAHBBQYZNRCPK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.72, ALogP 3.66, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NCCN2CCOCC2)cc1
InChIKey: ZQBBLSOSNHOYKJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.44, ALogP 1.59, HBA 6, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccc(C)cc4)cc3s2)cc1
InChIKey: KIFPINCEFHMZGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.61, ALogP 5.66, HBA 6, HBD 2, PSA 80.32, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)C1CCCN(C(=O)CCn2cnnn2)C1
InChIKey: IQQFSCJEHNMVQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.39, ALogP 1.19, HBA 7, HBD 0, PSA 90.21, QED 0.73
Compound (SMILES): COc1cccc2cc(-c3nc4sc(C(=O)Nc5ccc(F)cc5F)c(C)c4c(=O)[nH]3)c(=O)oc12
InChIKey: RSKGNWWXEJTZCY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 495.46, ALogP 4.61, HBA 7, HBD 2, PSA 114.29, QED 0.35
Compound (SMILES): CCCCCN(C(=O)NC(=O)Nc1ccccc1C)S(=O)(=O)c1ccccc1
InChIKey: BIWXXIMRDMKBFJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.5, ALogP 4.12, HBA 4, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): COc1cc(C/C=C\c2ccccc2)c(OC)cc1O
InChIKey: MGFYJNMOZGSGMU-TWGQIWQCSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.33, ALogP 3.67, HBA 3, HBD 1, PSA 38.69, QED 0.9
Compound (SMILES): COCCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: CSHQOHATYYHQMJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.9, ALogP 2.11, HBA 8, HBD 0, PSA 89.52, QED 0.57
Compound (SMILES): Cc1cc(C)c2ccc(C)[n+]([O-])c2c1O
InChIKey: GZACHBOFTJXUOV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.24, ALogP 2.1, HBA 2, HBD 1, PSA 47.17, QED 0.53
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCC5(CC4)OCCO5)ncnc32)cc1
InChIKey: CDVKNAYPTJTNEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.4, ALogP 1.61, HBA 8, HBD 0, PSA 78.19, QED 0.71
Compound (SMILES): O=C(NNC(=S)Nc1cccc2ccccc12)c1cccc(Br)c1
InChIKey: GESHNTNPGKPOLL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.3, ALogP 4.23, HBA 2, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): CCOC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIKey: WXSNKVBZNWFPKC-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9588 nM (pChEMBL 5.019999980926514)
Descriptors: MW 333.34, ALogP 2.93, HBA 5, HBD 0, PSA 65.37, QED 0.53
Compound (SMILES): CCNc1nc(Cl)nc(-c2cn(-c3ccccc3)c3ccccc23)n1
InChIKey: KAXQIRHENUVLQK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.83, ALogP 4.57, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1
InChIKey: LDJBLILXMXLBFP-KKBIDQMISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.99, ALogP 5.64, HBA 4, HBD 0, PSA 42.43, QED 0.37
Compound (SMILES): CCOC(=O)CSc1nnnn1-c1cccc2ccccc12
InChIKey: WFSNJEDEIOZDHH-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 314.37, ALogP 2.47, HBA 7, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): CCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2
InChIKey: QYWZUJQAUNKMIP-ZLIFDBKOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.41, ALogP 4.55, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIKey: XDXCJYXAGIXJHC-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 290.32, ALogP 1.42, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(COc1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: HMXIDVBDMMDHQO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 331.37, ALogP 4.2, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): N#CC1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1
InChIKey: QRROZYHGCJIAJU-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 299.33, ALogP 3.45, HBA 4, HBD 1, PSA 71.93, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1
InChIKey: BPIIUHZZWUYMRT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: BCHPNUONZCIDKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.47, ALogP 2.06, HBA 7, HBD 1, PSA 111.24, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sc3ccccc3c21
InChIKey: ZSFDXICQRGRMQZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.96, ALogP 4.67, HBA 7, HBD 1, PSA 82.33, QED 0.39
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)Nc2cccc(C)n2)c1
InChIKey: URKWONDXFZVDCP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.41, ALogP 2.11, HBA 8, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DYEWVIQCXGYHRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.38, ALogP 3.58, HBA 5, HBD 2, PSA 105.48, QED 0.47
Compound (SMILES): CCCCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIKey: GAJMJKJVZVUBBH-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 468.58, ALogP 2.09, HBA 7, HBD 0, PSA 113.3, QED 0.42
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(OC(F)F)cc1
InChIKey: WCVNEIQZAAIBBX-WAYWQWQTSA-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 257.19, ALogP 1.87, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NC4CCCCC4)oc3nc2c1
InChIKey: KKRLYWYTAKGTNX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.38, ALogP 4.35, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(N2CCC(C)CC2)n1
InChIKey: OKNQWMHVHICGCQ-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 299.76, ALogP 1.35, HBA 7, HBD 1, PSA 80.24, QED 0.84
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)NCc1cccnc1
InChIKey: GNVNIBLKAVVPRH-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 317.78, ALogP 2.17, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): O=S1(=O)CC(N2CCOCC2)c2ccccc21
InChIKey: GGAKYZFQZFWTLL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.32, ALogP 0.85, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CCCCNC(=O)/C=C/c1ccc(OC)c(Br)c1
InChIKey: IADWCUSNYZFZST-SOFGYWHQSA-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 312.21, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=c1oc2ccccc2n1Cc1cccc(F)c1
InChIKey: ZDNHFIQHGYWQLP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 243.24, ALogP 2.78, HBA 3, HBD 0, PSA 35.14, QED 0.69
Compound (SMILES): Cl.OC(COc1ccccc1)CN1CCC(Cc2ccccc2)CC1
InChIKey: YKXAXZFIRLHXAV-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 325.45, ALogP 3.38, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): c1nc(NCc2ccc3c(c2)OCO3)c2cc(-c3ccc4c(c3)OCCO4)ccc2n1
InChIKey: JETBHVUMRVCOME-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 413.43, ALogP 4.41, HBA 7, HBD 1, PSA 74.73, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIKey: ZRVGZUQZJMEFRM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.88, ALogP 2.46, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: YHEGAHHBWFRTCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.31, ALogP 1.31, HBA 3, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)n1
InChIKey: VTTBPXATVITFMS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.39, ALogP 4.51, HBA 6, HBD 1, PSA 85.09, QED 0.67
Compound (SMILES): Nc1nncn1C(=O)c1ccc(Cl)cc1Cl
InChIKey: IJJXSBGFULLGFW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.08, ALogP 1.86, HBA 5, HBD 1, PSA 73.8, QED 0.85
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)cc1
InChIKey: AJXDCTKVGCIIOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.51, ALogP 4.78, HBA 7, HBD 0, PSA 70.15, QED 0.29
Compound (SMILES): CCc1cc2c(=O)oc(-c3ccccc3F)nc2s1
InChIKey: BRMARZZSMYAONH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.3, ALogP 3.62, HBA 4, HBD 0, PSA 43.1, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NC(C)c5ccccc5)CC4)nnc(C)c3c2C)cc1
InChIKey: DRTOZFMNONDWOM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.61, ALogP 4.83, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccccc2)cc1
InChIKey: PNSNZFHZUOEZBA-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 392.48, ALogP 4.68, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1
InChIKey: SKTHSDPQLSKNQI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.52, ALogP 4.54, HBA 5, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): O=C(NCCc1ccco1)c1cc(COc2cccc(C(F)(F)F)c2)on1
InChIKey: PFOFOOQOGPQFIQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.32, ALogP 3.84, HBA 5, HBD 1, PSA 77.5, QED 0.67
Compound (SMILES): CCOC(=O)C(C)c1nc2ccccc2nc1O
InChIKey: CVOVFRILKMNGBC-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 246.27, ALogP 2, HBA 5, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2ccc(OC)cc2OC)c1C
InChIKey: DMAPRESTHHCNQZ-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 466.53, ALogP 4.69, HBA 7, HBD 1, PSA 88.02, QED 0.44
Compound (SMILES): CC(C)c1ccc(OCC(O)CN2CCCC2)cc1.Cl
InChIKey: ZJRRQULSBAOWLR-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 263.38, ALogP 2.65, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=S)NC(=O)c2cccnc2)c1
InChIKey: ZXQOCUMTFIOWOT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.4, ALogP 1.05, HBA 6, HBD 3, PSA 101.58, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)ccc1-n1cnnn1
InChIKey: OKEFMIRMNXOAPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.53, ALogP 2.1, HBA 9, HBD 0, PSA 99.44, QED 0.53
Compound (SMILES): COc1cc(OC)c(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)cc1OC
InChIKey: NXUQELIHCQUIFW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.57, ALogP 4.02, HBA 7, HBD 1, PSA 89.82, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)ncn2-c1ccccc1)c1ccco1
InChIKey: WSINSVBTMQLYKW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.32, ALogP 3.87, HBA 4, HBD 1, PSA 60.06, QED 0.62
Compound (SMILES): COc1ccc(CCNCc2ccccc2N2CCCC2)cc1.O=C(O)C(=O)O
InChIKey: JLKSDYJKQLJNGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.44, ALogP 3.63, HBA 3, HBD 1, PSA 24.5, QED 0.79
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: XXHYFDYAFMKDRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.6, ALogP 2.58, HBA 7, HBD 0, PSA 86.71, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc(SSc2ncc(C(=O)OCC)c(N)n2)nc1N
InChIKey: SLROENSFBCEPLE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.45, ALogP 1.58, HBA 12, HBD 2, PSA 156.2, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)cc1
InChIKey: IDMLIENVTZYKNK-YMXDCFFPSA-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 378.43, ALogP 3.61, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: PBOVZLKBMZWSLY-SSZFMOIBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.84, ALogP 5.54, HBA 4, HBD 1, PSA 75.26, QED 0.44
Compound (SMILES): Cc1ccc(C(C)C)c(OCCNCCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: VBTLJZLJVXQJEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)ccc1C
InChIKey: BACVMPOVROVYJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.52, ALogP 4.95, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nsnc2c1
InChIKey: DNCNFJXEOZLMMV-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 328.35, ALogP 2.74, HBA 6, HBD 2, PSA 85.37, QED 0.77
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(C(=O)c2ccccc2N(C)C)C1
InChIKey: BJMWMDFBIGHOHW-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 384.45, ALogP 3.64, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)cc1
InChIKey: QPAIFZZTAJRIDU-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 324.45, ALogP 1.92, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1ccccc1
InChIKey: QEEJJRCGLCEPHL-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.42, ALogP 1.85, HBA 8, HBD 2, PSA 131.51, QED 0.69
Compound (SMILES): Cc1c(NC(=O)C2CC=CCC2C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: IWIWANMQKMYTEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.39, ALogP 2.09, HBA 5, HBD 2, PSA 93.33, QED 0.82
Compound (SMILES): O=C(NCCO)c1cc2ccccc2cc1O
InChIKey: VYHNSPUVKZPCDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.25, ALogP 1.27, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccccc1
InChIKey: FYEKBVDGRTWTGQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.51, ALogP 3.78, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIKey: YSGIJDKVKDPEFS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 363.26, ALogP 4.53, HBA 3, HBD 1, PSA 45.48, QED 0.87