lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)c1cccs1)C(c1cccs1)N1CCOCC1
InChIKey: GTOPDBVOQUWJNW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.48, ALogP 3, HBA 5, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccco2)Cc2nnnn2C2CCCC2)cc1
InChIKey: JVLGQDDHLXXDIU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.54, ALogP 4.88, HBA 6, HBD 0, PSA 59.98, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCC(C)CC2)cc1
InChIKey: QOZGQYGMUOJTHD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.66, ALogP 4.81, HBA 6, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cnn(-c3ccccc3)c2)C1=O
InChIKey: UISFLEPIOGYTGN-GZTJUZNOSA-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 372.38, ALogP 2.85, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccco1
InChIKey: BYCCRRYFVLGIEA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.78, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: PQLVJDZPOKPQJK-RSRMSENYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 67739 nM (pChEMBL 4.170000076293945)
Descriptors: MW 493.5, ALogP 2.51, HBA 8, HBD 2, PSA 148.86, QED 0.6
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: HRJKNBRTNNTRFW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 3.97, HBA 9, HBD 1, PSA 97.19, QED 0.24
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1
InChIKey: NWVKTMDHDKJSPD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.56, ALogP 3.64, HBA 8, HBD 1, PSA 86.36, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIKey: YPRUQGIWQCCPJV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 341.37, ALogP 3.46, HBA 5, HBD 1, PSA 84.71, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NC2CC3CCCC(C2)N3C(=O)NC2CCCCC2)cc1
InChIKey: BBPMKPPMMBFWTQ-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 383.54, ALogP 4.15, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1ccccc1C[S+]2[O-]
InChIKey: HHZVLJSJXRQZPC-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 256.33, ALogP 2.85, HBA 2, HBD 0, PSA 40.13, QED 0.68
Compound (SMILES): CCN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)CC(C)CC3
InChIKey: RKJUJGZLUDCPCA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 364.54, ALogP 3.36, HBA 6, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1cccc(C(F)(F)F)c1
InChIKey: ISFFWUZGGGBRGL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.3, ALogP 3.99, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(Cl)cc1
InChIKey: PNSIAEWDFPLOKC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.75, ALogP 3.63, HBA 3, HBD 1, PSA 63.24, QED 0.73
Compound (SMILES): CSc1ccc(Cc2ccc(Cl)cc2Cl)nn1
InChIKey: WUMFDUGXIUPYNO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.2, ALogP 4.1, HBA 3, HBD 0, PSA 25.78, QED 0.79
Compound (SMILES): Cc1ccsc1C1NC(=O)c2ccccc2N1
InChIKey: IJMUONPEFZBARK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.32, ALogP 2.91, HBA 3, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: PZFCBPRXZOFTPN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.56, ALogP 2.27, HBA 9, HBD 0, PSA 103.62, QED 0.36
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIKey: BAYIKGKTRILIHC-GZTJUZNOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  34940 nM (pChEMBL 4.456999778747559)
Descriptors: MW 476.96, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCN=C(S)NN=C1c2ccccc2-c2ccccc21
InChIKey: MDZZWZVMJUEZSE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.38, ALogP 3.31, HBA 2, HBD 2, PSA 36.75, QED 0.32
Compound (SMILES): COc1ccc2oc(C)c(C(=O)NN)c2c1
InChIKey: SPJZZHDHTDVXNA-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 26630 nM (pChEMBL 4.579999923706055)
Descriptors: MW 220.23, ALogP 1.35, HBA 4, HBD 2, PSA 77.49, QED 0.45
Compound (SMILES): CC(N1CCOC1=O)S(=O)(=O)c1ccccc1
InChIKey: INWRDILEHUFOSF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 255.29, ALogP 1.26, HBA 4, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)ccc3OC)ccc2N2CCCCC2)cc1
InChIKey: QQWGZCDMOFUAQE-FRKPEAEDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.67, ALogP 5.16, HBA 7, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(O)c(OCC)c1
InChIKey: MBMWWIDEFTXBEE-UYRXBGFRSA-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 423.47, ALogP 4.07, HBA 6, HBD 1, PSA 85.3, QED 0.53
Compound (SMILES): CCOC(=O)c1ccccc1NC1OC(=O)c2ccccc21
InChIKey: DWWTYAKOKBFAKZ-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 297.31, ALogP 3.14, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FKHSJJVEZGUWBF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.53, ALogP 2.45, HBA 6, HBD 1, PSA 109.85, QED 0.67
Compound (SMILES): CSc1sc(C(=O)NNC(C)=O)c2c1C1(CCC2)SCCS1
InChIKey: INARSMCMPIQFFO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.58, ALogP 3.22, HBA 6, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COc1cccc(CNc2ccc(Br)cn2)c1O
InChIKey: MBFLQGFNMKURDL-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 309.16, ALogP 3.17, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIKey: QTVNMBRSHMLISR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.33, ALogP 2.82, HBA 5, HBD 1, PSA 73.22, QED 0.84
Compound (SMILES): CCC1C(=O)CC(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: HWXXVUJFLTWVEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.38, ALogP 3.87, HBA 6, HBD 1, PSA 115.38, QED 0.63
Compound (SMILES): Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)N3CCCN23)cc1
InChIKey: KXKLSSBTIXVEBA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.82, ALogP 4.21, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1
InChIKey: MGXOZJCZGIVWLQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.56, ALogP 1.71, HBA 7, HBD 3, PSA 129.99, QED 0.52
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1
InChIKey: SRPOXSMTEGAKDP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.38, ALogP 3.36, HBA 7, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1
InChIKey: OQJHODCBOFNAEM-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 486.6, ALogP 3.97, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)cc1N
InChIKey: OLCMNCWEUMBNIS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 187.63, ALogP 1.94, HBA 3, HBD 1, PSA 44.48, QED 0.72
Compound (SMILES): CN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)CC1
InChIKey: YYPIVDOHTASWAB-NTCAYCPXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.51, ALogP 2.19, HBA 5, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CC1(C)Cc2ccccc2C(COc2ccccc2)=N1.Cl
InChIKey: KIJVRPOKXKPXES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.36, ALogP 3.89, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccco3)cc2nn1CCOC
InChIKey: JXOIQXOMHOCFAO-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 16530 nM (pChEMBL 4.78000020980835)
Descriptors: MW 343.38, ALogP 2.6, HBA 6, HBD 1, PSA 78.52, QED 0.68
Compound (SMILES): O=C(Nc1cnc(O)nc1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: JLBFXFJVOSXWBX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 321.21, ALogP 0.96, HBA 9, HBD 3, PSA 181.62, QED 0.54
Compound (SMILES): Cc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIKey: XKLGLMOCXWEWRD-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 396.45, ALogP 4.23, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1CC
InChIKey: PAASXUPVYHDADL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.42, ALogP 3.69, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): c1ccc(-c2cn(-c3ccccc3)c3ncnc(N4CCCCC4)c23)cc1
InChIKey: VYCJKCXDVGKDGV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.46, ALogP 5.08, HBA 4, HBD 0, PSA 33.95, QED 0.51
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccc3)c(C)o2)c1
InChIKey: PRIJQIVBUAOKHJ-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 398.48, ALogP 3.22, HBA 5, HBD 1, PSA 87.42, QED 0.59
Compound (SMILES): Cc1cnc(NC(=O)C(C)N2CCN(C)CC2)s1.O=C(O)C(=O)O
InChIKey: NILHIKITWIOEHM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 268.39, ALogP 1.03, HBA 5, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Br)c(Cl)c1)C1CC1
InChIKey: VDEQHBQWIDGHIN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 274.55, ALogP 3.45, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])ccc(C)c2n1
InChIKey: PBKOPDBPKOCZBT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 293.33, ALogP 4.5, HBA 4, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): CCCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIKey: YHHXWFRNCKIKPS-RVDMUPIBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.46, ALogP 4.64, HBA 4, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC
InChIKey: LARRBIMKFGTXKQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.43, ALogP 5.3, HBA 3, HBD 0, PSA 31.35, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2)NC(=S)N1C(c1ccccc1)c1ccccc1
InChIKey: MKUZAQYYPKTASX-SILNSSARSA-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 370.48, ALogP 4.53, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): COc1ccc2nc(SC)c(C#N)cc2c1
InChIKey: MPKJCCPRINSWJR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.29, ALogP 2.84, HBA 4, HBD 0, PSA 45.91, QED 0.74
Compound (SMILES): Cc1nc2cc(NC(=O)COc3ccc(C#N)cc3)ccc2n1-c1ccccc1
InChIKey: VOZIDHJWRZYZLG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 4.22, HBA 5, HBD 1, PSA 79.94, QED 0.56
Compound (SMILES): Brc1ccccc1-c1nnc(COc2cccc3cccnc23)o1
InChIKey: AUCWAYFFPSWXJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.22, ALogP 4.63, HBA 5, HBD 0, PSA 61.04, QED 0.52
Compound (SMILES): CC(C)C(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1
InChIKey: BDTBSNUVBUAJOE-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 433.53, ALogP 4.45, HBA 7, HBD 0, PSA 84.66, QED 0.47
Compound (SMILES): O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)N1CCOCC1
InChIKey: OCYYWNJKCVDEGT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.55, ALogP 3.66, HBA 8, HBD 0, PSA 77.57, QED 0.34
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc(N2CCOCC2)cc1
InChIKey: ACPXJRNGOQHHFF-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 508.55, ALogP 4.23, HBA 7, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1
InChIKey: RFUDUKNTHZWRHH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.41, ALogP 3.6, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2cn3ccccc3n2)c1
InChIKey: FJEMNXBMAORPGX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.37, ALogP 4.13, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=S)Nc3ccc(N(C)C)cc3)C2=O)cc1
InChIKey: TXEZIOPWRJLNTP-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 486.64, ALogP 4.63, HBA 4, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccc(F)cc1
InChIKey: ZKLAOHLFRPXKBS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.81, ALogP 5.56, HBA 3, HBD 0, PSA 36.68, QED 0.63
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-]
InChIKey: LXHKUAHSZABVOP-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.35, ALogP 3.46, HBA 7, HBD 3, PSA 119, QED 0.46
Compound (SMILES): O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1cccs1
InChIKey: RJIXGGZPULLIRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.55, ALogP 4.02, HBA 7, HBD 1, PSA 89.02, QED 0.5
Compound (SMILES): COc1ccc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)cc1
InChIKey: VIAFHOBTJRDQEJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.36, ALogP 3.36, HBA 6, HBD 1, PSA 72.14, QED 0.77
Compound (SMILES): O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: RYCSGHFUAYDPSJ-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 358.42, ALogP 2.68, HBA 5, HBD 0, PSA 76.04, QED 0.62
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc2c(c1)OCO2
InChIKey: UFCYGELOJNKDTC-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 380.43, ALogP 3.52, HBA 7, HBD 1, PSA 75.52, QED 0.88
Compound (SMILES): O=C(/C=C\Nc1ccc(Br)cc1)c1cccnc1
InChIKey: ZKPKNTKTHJRQCF-CLFYSBASSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 303.16, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)Oc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIKey: CTORICRYYYQTGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.81, ALogP 3.14, HBA 6, HBD 0, PSA 106.82, QED 0.44
Compound (SMILES): CCc1nc(C)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: OAHOGGFADQVYER-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 8731.97 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.41, ALogP 4.07, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C1COCCO1.O=C(Nc1cccc2ccccc12)C(=O)C1C(=O)Nc2ccccc21
InChIKey: DQSZMHDHWDSZQV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.45
Compound (SMILES): Cc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1S(=O)(=O)N(C)C
InChIKey: XRABOVXYTPESFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.66, ALogP 3.95, HBA 8, HBD 1, PSA 84.3, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: KZEUTKQNAREPMT-MKXGPGLRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.3, ALogP 3.35, HBA 5, HBD 1, PSA 82.08, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XDZFEJVNRDAGLP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.44, ALogP 3.11, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1c(=O)cc(O)c2ccccc21
InChIKey: XABCBHHVDARRPX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.38, ALogP 2.68, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(-c3noc(C)n3)cc2)cc1
InChIKey: SEIDFSYKODUTNC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.33, ALogP 3.8, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1S(=O)(=O)N(C)C
InChIKey: HMEVYODEGHPDDI-QGOAFFKASA-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 490.63, ALogP 4.09, HBA 7, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): Cc1nc(SCC(=O)NCc2ccco2)nc(C)c1C
InChIKey: RJEHBASRZQUHAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.38, ALogP 2.4, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CN(CC(=O)Nc1ccccc1Sc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: UVQCCQGBOYMUJC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 430.53, ALogP 4.56, HBA 6, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): CC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(Cl)cc3)c2)CC(C)N1
InChIKey: JPFRBOZKXOCNQU-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 404.9, ALogP 3.93, HBA 6, HBD 2, PSA 79.67, QED 0.41
Compound (SMILES): O=c1c2c(nc(NCCO)n1CC1CCCCC1)-c1ccccc1CC21CCCC1
InChIKey: RAUJJXCXNJNUSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.56, ALogP 4.26, HBA 5, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): CCCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIKey: NSSLGIILDWAHKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.59, ALogP 6.1, HBA 3, HBD 0, PSA 54.45, QED 0.42
Compound (SMILES): Cc1cccc(Oc2cnn(C(C)(C)C)c(=O)c2Cl)c1
InChIKey: FEPIAAWFQOHCQP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 292.77, ALogP 3.75, HBA 4, HBD 0, PSA 44.12, QED 0.85
Compound (SMILES): COc1cccc(C(=O)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: DXWUICQMXPYMND-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 329.31, ALogP 1.61, HBA 5, HBD 2, PSA 110.57, QED 0.64
Compound (SMILES): CC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-]
InChIKey: KEYNXOQQUVPVLM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 10839.12 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.28, ALogP 2.02, HBA 6, HBD 0, PSA 96.34, QED 0.32
Compound (SMILES): Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCOCC1
InChIKey: BCVGFPSQZFKPQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.17, ALogP 1.59, HBA 5, HBD 1, PSA 81.86, QED 0.67
Compound (SMILES): O=C1C(c2ccnc3ccccc23)=C(O)c2ccccc21
InChIKey: OTBKGFWRIQFFOD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 3108 nM (pChEMBL 5.510000228881836)
Descriptors: MW 273.29, ALogP 3.86, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1
InChIKey: KKFDLBPFRSCRJM-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 369.38, ALogP 2.46, HBA 6, HBD 1, PSA 103.06, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NCc1nnc(S)n1-c1ccccc1
InChIKey: KEDMRUIDPNWSDT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.43, ALogP 3.78, HBA 5, HBD 2, PSA 42.74, QED 0.72
Compound (SMILES): Cc1nn2cc(-c3ccccc3)nc2s1
InChIKey: NUMSBSZXHFWUTI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.28, ALogP 2.77, HBA 4, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: LBOIGWDCWAKIBC-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 326.38, ALogP 2.7, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)c1
InChIKey: WLXSYJWBJDTIGA-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 335.43, ALogP 3.98, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CN(c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccccc1
InChIKey: KTSIKAWLVZSOAW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.55, ALogP 4.14, HBA 6, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1
InChIKey: ACKCEYIVRXUHDK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.25, ALogP 4.82, HBA 4, HBD 4, PSA 93, QED 0.29
Compound (SMILES): NC(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIKey: LBXULAGBGADMEU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 283.33, ALogP 2.15, HBA 2, HBD 3, PSA 84.22, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PKKHHTSJTZBUJK-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.5, ALogP 2.77, HBA 7, HBD 0, PSA 84.99, QED 0.58