lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)CCC1CCCC1)Nc1ccc(Cl)cc1F
InChIKey: KHLUFEVTBGKINU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.78, ALogP 3.93, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): c1ccc2oc(SCc3nc4ccccc4s3)nc2c1
InChIKey: TWNXLKOZGNCMOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.39, ALogP 4.73, HBA 5, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIKey: SYHQAWOZQRZIIG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.42, ALogP 4.01, HBA 5, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): CCN(CC)C(=S)NC(=O)c1cccnc1
InChIKey: KDCWJBLVTROXQX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.33, ALogP 1.44, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: MQKAAZOVRYWLNV-QHCPKHFHSA-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 499.63, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1
InChIKey: NMPHEYNOLHJYDQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 435.95, ALogP 3.97, HBA 4, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): CC(=O)N1/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccccc21
InChIKey: NTVQZYPWWWYRPV-LDADJPATSA-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 = 76950 nM (pChEMBL 4.110000133514404)
Descriptors: MW 306.37, ALogP 3.34, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cc1c(Cc2ccccc2)sc(N)c1C(N)=O
InChIKey: SVRNCQRVCHVFGG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.34, ALogP 2.33, HBA 3, HBD 2, PSA 69.11, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CCC(=O)NCc3ccccn3)n2)cc1
InChIKey: DQTBFKPBQOQSPF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.41, ALogP 2.32, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)cc1C
InChIKey: TXXAYCBWDDMQLU-WSDLNYQXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 490.54, ALogP 5.25, HBA 6, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): COc1ccc(C(NC(C)=O)c2cc(Cl)c3cccnc3c2O)cc1OC
InChIKey: YJRRXUGZZNAGQS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.84, ALogP 3.84, HBA 5, HBD 2, PSA 80.68, QED 0.7
Compound (SMILES): CCCCCCCCNC(=O)C(CCC(=O)OCc1ccccc1)NC(C)=O
InChIKey: FISULKXOAAGMKB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.52, ALogP 3.49, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: ATECHEQIQHWYGZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.38, ALogP 3.58, HBA 6, HBD 1, PSA 101.55, QED 0.63
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C
InChIKey: DZJVYXDAMKUXEQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.49, ALogP 2.81, HBA 6, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): COc1cc2[nH]c(C(=O)NN)c(N)c2cc1OC
InChIKey: GNGHFWNKOXCBGI-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 = 18512 nM (pChEMBL 4.730000019073486)
Descriptors: MW 250.26, ALogP 0.37, HBA 5, HBD 4, PSA 115.39, QED 0.36
Compound (SMILES): CC(=O)Oc1c(C)cc(O)c2ccccc12
InChIKey: JPUZRBGFEWQQEW-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 216.24, ALogP 2.78, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Nc1c(-c2ccccc2)n[nH]c1-c1ccccc1
InChIKey: FZKZJOKUFYGTKL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.29, ALogP 3.33, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: DZKRVNAECFULFS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.47, ALogP 2.38, HBA 7, HBD 1, PSA 80.7, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NCC5CCCO5)sc(=S)n4c3c2)cc1
InChIKey: JIWUNWVPRIAOMK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 508.63, ALogP 3.72, HBA 7, HBD 3, PSA 104.7, QED 0.34
Compound (SMILES): Oc1c(CN2CCN(c3ccccc3)CC2)cc(Br)c2cccnc12
InChIKey: CMIBCLNTDXWVDH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.3, ALogP 4.03, HBA 4, HBD 1, PSA 39.6, QED 0.72
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2ccccc2)c1C
InChIKey: IKQDYQGUNZNQGO-LFIBNONCSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT3 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 > 687.51 nM (pChEMBL 6.163000106811523)
Descriptors: MW 294.35, ALogP 3.56, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(Cc3ccc4nc(N5CCOCC5)cc(C)c4c3)cc12
InChIKey: SVIZVCWUPRZEPR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.6, ALogP 4.66, HBA 6, HBD 0, PSA 50.72, QED 0.43
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: GVDDPQRQWABRJN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.96, ALogP 2.61, HBA 7, HBD 1, PSA 126.4, QED 0.54
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: IPTGRSACOGFTEC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.81, ALogP 4.86, HBA 5, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4cccnc4)cc23)c1
InChIKey: PVYRKYZQNRKZNI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WEXOJPXJSPZJOL-ITNKIYFISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 651.74, ALogP 5.08, HBA 7, HBD 2, PSA 112.31, QED 0.2
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3
InChIKey: NYICIPPAZNSTCV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.49, ALogP 3.51, HBA 7, HBD 1, PSA 77.68, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc(OC)cc2)n1
InChIKey: BLUCABVGAOSZIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.37, ALogP 1.77, HBA 8, HBD 1, PSA 108.23, QED 0.66
Compound (SMILES): COc1cc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: UNKQRIKLJYKDOX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 587.71, ALogP 6.76, HBA 8, HBD 0, PSA 79.6, QED 0.18
Compound (SMILES): NNC(=O)CCc1ccc2ccc3ccccc3c2c1
InChIKey: DWPVXPWVRGYTRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.33, ALogP 2.92, HBA 2, HBD 2, PSA 55.12, QED 0.33
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: ZWNJQTKNTVWTLI-SFQUDFHCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.35, ALogP 3.11, HBA 4, HBD 2, PSA 99.85, QED 0.54
Compound (SMILES): Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1ccccc1
InChIKey: FVBQRHQFLCPEGJ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.46, ALogP 4.11, HBA 6, HBD 0, PSA 52.19, QED 0.4
Compound (SMILES): COc1cc(C=O)c([N+](=O)[O-])cc1OC
InChIKey: YWSPWKXREVSQCA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 211.17, ALogP 1.42, HBA 5, HBD 0, PSA 78.67, QED 0.43
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1
InChIKey: PYMORYFDIBDGLA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.47, ALogP 3.21, HBA 6, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): CCCCN(C)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIKey: AVEFSPOGHCMTSQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.4, ALogP 4.08, HBA 3, HBD 0, PSA 50.82, QED 0.73
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1
InChIKey: GRAYZGBSHBDAFN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.47, ALogP 3.69, HBA 8, HBD 1, PSA 106.83, QED 0.47
Compound (SMILES): COc1cc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: VBFWTUJPDMIBLF-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.69, ALogP 6.51, HBA 8, HBD 0, PSA 79.6, QED 0.19
Compound (SMILES): c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: NUJHFKHMMFVVEU-JWNZYNCUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.59, ALogP 6.17, HBA 3, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: FWMVEZZMCWIMNV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.29, ALogP 3.03, HBA 6, HBD 2, PSA 93.82, QED 0.77
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2ccccn2)s1
InChIKey: CTYVAXHEHSTSAN-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. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 324.46, ALogP 2.94, HBA 7, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(O)cc1
InChIKey: QFDBCKLUVVNRFS-UYRXBGFRSA-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 423.47, ALogP 3.32, HBA 6, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)C1CCCO1
InChIKey: TVKQNDWESSIEFC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.32, ALogP 1.72, HBA 6, HBD 1, PSA 77, QED 0.92
Compound (SMILES): Oc1c(C(c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12
InChIKey: YMELEISHTHTXSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.5, ALogP 4.13, HBA 7, HBD 1, PSA 66.8, QED 0.55
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCCC3)nc(-c3ccco3)c2CO1
InChIKey: SMQGOCGWXXHCPA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.4, ALogP 3.66, HBA 5, HBD 0, PSA 62.29, QED 0.84
Compound (SMILES): COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1NC(=O)c1ccco1
InChIKey: KUXDRMBOFDCYMQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.24, ALogP 4.46, HBA 6, HBD 2, PSA 123.71, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LDQANAPODMVQGB-VSQVDDDNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 637.78, ALogP 6.49, HBA 5, HBD 0, PSA 71.85, QED 0.19
Compound (SMILES): Cc1csc2ncc(C(=O)NCc3ccccc3Cl)c(=O)n12
InChIKey: CLBNIMBTCCNZAI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.8, ALogP 2.65, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: MELMOSUPGIMFQU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.33, ALogP 2.28, HBA 6, HBD 0, PSA 72.62, QED 0.69
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(-c2nnn(Cc3ccccc3)n2)c1
InChIKey: HMPNMTISHHZSDK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.41, ALogP 3.75, HBA 6, HBD 0, PSA 69.9, QED 0.48
Compound (SMILES): COC(=O)c1ccc(-c2ccc(Cl)cc2)nc1C
InChIKey: OOEFUVBZCSVRNB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.71, ALogP 3.5, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1
InChIKey: KKLIRGYHEBRBGG-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 294.35, ALogP 4.54, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: AZFBLLCNOQPJGJ-DVAZEERGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 847.02, ALogP 4.75, HBA 14, HBD 5, PSA 209.04, QED 0.21
Compound (SMILES): O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
InChIKey: OALHHIHQOFIMEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 835.89, ALogP 6.08, HBA 5, HBD 2, PSA 75.99, QED 0.21
Compound (SMILES): N#Cc1ccccc1CSc1nc2cc(Br)c[nH]c-2n1
InChIKey: DEYMHFHACXKPOV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.23, ALogP 3.84, HBA 4, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChIKey: WPWFGODZYVRBTJ-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 238.29, ALogP 2.62, HBA 4, HBD 1, PSA 56.73, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3cccs3)c2c1=O
InChIKey: SOUBHHITTGQVPZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.59, ALogP 3.86, HBA 9, HBD 1, PSA 82.45, QED 0.34
Compound (SMILES): O=C1C(Cc2ccccc2)NC(=S)N1c1ccccc1
InChIKey: HIDCDSHFIITFOM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.37, ALogP 2.52, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: TVSSYJBDUOSZDL-PYLKZTEQSA-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 555.72, ALogP 6.78, HBA 7, HBD 0, PSA 65.41, QED 0.16
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc5cccc(OC)c5o4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: JDJYWNRPLBNDBK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 610.63, ALogP 6.11, HBA 7, HBD 2, PSA 96.28, QED 0.24
Compound (SMILES): O=c1oc2cc(OCc3nn[nH]n3)ccc2c2c1CCCC2
InChIKey: FMXFYVMITHQAPD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.3, ALogP 1.76, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccccc3OC)cc2)n1
InChIKey: UCJGDICUOMLMMD-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 424.46, ALogP 1.75, HBA 8, HBD 2, PSA 120.26, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(C(=S)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1
InChIKey: OWTWZYKWGCTZMB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccccc2-c2ccccc2)cc1OC
InChIKey: DBNZOKIKMUQSOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.41, ALogP 4.63, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)c1
InChIKey: OVGZUITXMMILMB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.55, ALogP 3.59, HBA 7, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1C1CCN2CC1.Cl
InChIKey: OOBMTLHKIIWHEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.57, ALogP 5.39, HBA 5, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C1(Nc3c-2c(Cc2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21
InChIKey: VVVYZJBMPNOAQU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 514.59, ALogP 5.77, HBA 6, HBD 2, PSA 77.41, QED 0.31
Compound (SMILES): Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1
InChIKey: WUPRYUDHUFLKFL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.34, ALogP 4.44, HBA 4, HBD 2, PSA 70.5, QED 0.7
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1
InChIKey: GERFCFCAFVHXCD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.35, ALogP 2.37, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2cc(OCC)ccc2OCC)CC1.Cl
InChIKey: LNBGVAUMIUAMIT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.46, ALogP 2.2, HBA 6, HBD 1, PSA 80.34, QED 0.75
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C3C4C=CC(O4)C3C2=O)sc2c1CCCC2
InChIKey: ZOFLTUFFHFAUGT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 2.25, HBA 6, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): Sc1nnc(-c2ccco2)n1C1CCCCC1
InChIKey: HUMGDSMVFUPLEV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 249.34, ALogP 3.33, HBA 5, HBD 1, PSA 43.85, QED 0.83
Compound (SMILES): Nc1ccccc1C#CCCCCO
InChIKey: BJNQLHSVILWGSJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 189.26, ALogP 1.78, HBA 2, HBD 2, PSA 46.25, QED 0.43
Compound (SMILES): COc1cc2[nH]c(=S)n(NC(=O)c3ccccc3)c(=O)c2cc1OC
InChIKey: XVQWJFMULPQCIV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  43368 nM (pChEMBL 4.36299991607666)
Descriptors: MW 357.39, ALogP 2.46, HBA 6, HBD 2, PSA 85.35, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: BMVFFPXTCNVJHU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 281.27, ALogP 2.72, HBA 6, HBD 0, PSA 78.11, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1
InChIKey: GGWGTWNBPRQFCU-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 313.38, ALogP 2.83, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCC3)o2)cc1
InChIKey: VEVUDWPAXLIAJU-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 398.48, ALogP 4.09, HBA 6, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): N=C(N)c1ccc(/C=C\c2ccc(C(=N)N)cc2)cc1
InChIKey: MMURVNDSFNJHAM-UPHRSURJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.33, ALogP 2.43, HBA 2, HBD 4, PSA 99.74, QED 0.39
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccn3)CC2)C1
InChIKey: RNBYJSHYHRCIFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.51, ALogP 1.18, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): CCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: QRNBGUMZWNAQGI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.35, ALogP 3.5, HBA 5, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): CCC(Sc1nnc(-c2ccc(C)c(Cl)c2)n1CC)C(=O)Nc1nccs1
InChIKey: RKFGVXCCBQBWQX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.98, ALogP 4.89, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIKey: JBYQCHQCGWMKCN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.34, ALogP 3.07, HBA 5, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): Cc1oc2ccccc2c1-c1cn2c(n1)SCC2
InChIKey: LGQFSSSTZLKIRM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 0, PSA 30.96, QED 0.66
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UXYHZAOAJFVPGU-ZZSYSKQCSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 639.72, ALogP 4.96, HBA 7, HBD 0, PSA 90.31, QED 0.24
Compound (SMILES): CCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccsc2c1=O
InChIKey: DMXYJFTVOUGPAS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.61, ALogP 3.7, HBA 7, HBD 0, PSA 58.44, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1
InChIKey: JHRQHLQSBFCUSQ-QHCPKHFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 4.05, HBA 5, HBD 3, PSA 113.18, QED 0.31
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2N=Nc2ccc(N(C)C)cc2)cc1
InChIKey: NBXBJBNGEGNGRQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.49, ALogP 5.17, HBA 7, HBD 1, PSA 100.43, QED 0.29
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1
InChIKey: CPLBEUOYJJLBDM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.35, ALogP 4.46, HBA 6, HBD 0, PSA 74.18, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: RISJGFIOEFXEIM-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 470.51, ALogP 3.45, HBA 4, HBD 0, PSA 66.92, QED 0.58
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIKey: LCNHMTWIHYLEKA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.39, ALogP 3.91, HBA 5, HBD 0, PSA 86.51, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: CPHFNRBTBOVQCA-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 456.56, ALogP 3.08, HBA 4, HBD 1, PSA 94.99, QED 0.69
Compound (SMILES): CCCCN(CC)c1nc(-c2ccncc2)nc2ccccc12
InChIKey: VRBWSSVDTNUOLY-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 306.41, ALogP 4.32, HBA 4, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: YVJLMBZWDDLOBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.92, ALogP 3.35, HBA 6, HBD 0, PSA 83.99, QED 0.38