lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)CN(C(S)=Nc1ccc(C)cc1C)CC2
InChIKey: CIJJDPQQSZTEHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.49, ALogP 4.3, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): Cc1noc(C)c1COC(=O)C1(c2cccc(F)c2)CCCC1
InChIKey: KNMARKMVNSLDFB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.99, HBA 4, HBD 0, PSA 52.33, QED 0.8
Compound (SMILES): Oc1nc(CSc2nc3ccccc3s2)nc2cc(Cl)ccc12
InChIKey: FCFIHDTZRRUSIG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.86, ALogP 4.89, HBA 6, HBD 1, PSA 58.9, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: JLJGOMNYIRFYSM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 503.58, ALogP 4.85, HBA 7, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIKey: SAVUSXBSGRVRNM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.55, ALogP 5.15, HBA 5, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): COc1ccc(Nc2[nH]nc(N)c2C(N)=O)cc1
InChIKey: LNOIXAGBKNMAAM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.26, ALogP 0.84, HBA 5, HBD 4, PSA 119.05, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c1
InChIKey: WUAVDTAOAGEVKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 4.35, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CNC(=O)Oc1ccc2ncccc2c1
InChIKey: VPSABYMJKPXZBK-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 1.95, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CC1CCCN(C(=O)CCl)C1
InChIKey: JTARIAOLGBOKJF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 175.66, ALogP 1.48, HBA 1, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1
InChIKey: UQSZSLVWTCJITR-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 482.05, ALogP 4.64, HBA 6, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): NC(=O)N=Nc1c2nc3ccccc3[nH]c-2c2ccccc12
InChIKey: LPQKAXFFRAGYLV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5323 nM (pChEMBL 5.269999980926514)
Descriptors: MW 289.3, ALogP 3.98, HBA 3, HBD 2, PSA 96.49, QED 0.52
Compound (SMILES): O=C(CC1=NCCNC(c2ccccc2)C1)c1ccccc1O
InChIKey: KEQSOUMJJLVRRL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): O=C(/C=C\N1CCOCC1)c1ccc(Br)cc1
InChIKey: YIKYTGQGOSEFFC-WAYWQWQTSA-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 296.16, ALogP 2.48, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCOC(=O)CC1=C(C(=O)OCC)C(c2ccncc2)C(C#N)=C(N)O1
InChIKey: KDXGUUHUWIIUKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.37, ALogP 1.66, HBA 8, HBD 1, PSA 124.53, QED 0.76
Compound (SMILES): COc1cc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc(OC)c1
InChIKey: VVYLNBVURALZET-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 3.11, HBA 7, HBD 1, PSA 110.31, QED 0.63
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2cccc([N+](=O)[O-])c2)no1
InChIKey: NMFPPHUCMSUCJL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.38, ALogP 4.62, HBA 5, HBD 1, PSA 81.2, QED 0.54
Compound (SMILES): N#CC(c1ccccc1)c1ccc(O)nn1
InChIKey: LDLGQISZEHFROU-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 211.22, ALogP 1.84, HBA 4, HBD 1, PSA 69.8, QED 0.82
Compound (SMILES): O=C(CSC1CCCCC1)N1CCN(c2ccccc2)CC1
InChIKey: AMPJSHBXVZRPEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.49, ALogP 3.4, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCOC(=O)Cc1nnc2c(Nc3ccc(Cl)cc3)nc3nonc3n12
InChIKey: JVKAQQFRBZAPCG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.76, ALogP 2.16, HBA 10, HBD 1, PSA 120.33, QED 0.52
Compound (SMILES): O=C(c1ccncc1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O
InChIKey: GSZXMHJJIRCGOK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.83, ALogP 4.43, HBA 4, HBD 1, PSA 65.79, QED 0.73
Compound (SMILES): Cl.O=C(CNCc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QEHZTNIBNZLAIA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 393.53, ALogP 2.65, HBA 5, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1
InChIKey: GZNOVFKXUIAGKO-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 460.47, ALogP 2.58, HBA 6, HBD 2, PSA 102.32, QED 0.44
Compound (SMILES): CC(=O)NCC(=O)NC1(C(=O)NC2CCCC2)CCCCC1
InChIKey: VFALSQLFPSZSHQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.41, ALogP 1, HBA 3, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): C=CCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: KUGGMRPNFSYHFZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.33, ALogP 1.46, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: ORKKPUYEJLTYJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.37, ALogP 1.68, HBA 5, HBD 1, PSA 73.1, QED 0.8
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIKey: UJGCQLWZGHOVSH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.4, ALogP 4.76, HBA 5, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)o1
InChIKey: NITKLGPCYGJQBY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.39, ALogP 2.85, HBA 6, HBD 1, PSA 89.27, QED 0.79
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)c1snc(C(N)=O)c1N
InChIKey: LDZDPQVNCKALJP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.57, ALogP 1.67, HBA 7, HBD 3, PSA 140.64, QED 0.54
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cc(=O)n2ccsc2n1
InChIKey: BJRUKEDRHFDCPY-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 413.5, ALogP 1.66, HBA 8, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): Oc1c2nc3cccc(Cl)c3c-2ncn1CCN1CCCCC1
InChIKey: GBFNEWBJMDOWAA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.82, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3cccc(F)c3)c2)cc1
InChIKey: CZNICRWIDFOAHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.54, ALogP 3.72, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIKey: GZMLOYHLICCMMS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using Doxorubicin as an inducer - Set 2. (Class of assay: confirmatory) [Related pubchem assays: 1578, 1575 (Summary AID.)]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 330.41, ALogP 1.97, HBA 6, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CN1CCc2c(sc3nc(SCC(=O)N4CCOCC4)nc(N)c23)C1
InChIKey: NASMNIPLZOKBRU-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 379.51, ALogP 1.21, HBA 8, HBD 1, PSA 84.58, QED 0.63
Compound (SMILES): O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: ZLUKHFXKJHEXKR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.3, ALogP 5.83, HBA 5, HBD 1, PSA 68.29, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(Sc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: YHVRRYGTWFFDBM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.44, ALogP 5.17, HBA 3, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCC(=O)N(C)C)n1
InChIKey: LHFUFVAZFBYLBX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.45, ALogP 1.61, HBA 7, HBD 0, PSA 82.25, QED 0.65
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2cccnc2)c2ccccc21
InChIKey: SMIZIHBUBFAXDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 3.15, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): O=P(CN1CCN(c2ccccc2)CC1)(N1CCCCC1)N1CCCCC1
InChIKey: SPNPUDLFYRXQNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.51, ALogP 3.93, HBA 3, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: SCGHXNNURRYBTD-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 447.52, ALogP 5.12, HBA 7, HBD 2, PSA 115.69, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: VSMWQENTMWTEEM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.03, ALogP 4.25, HBA 8, HBD 1, PSA 83.48, QED 0.59
Compound (SMILES): Cc1cccc2cc3c(NC(=O)CC(C)C)nn(C)c3nc12
InChIKey: REJRKCSRQCRUFX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 296.37, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: PVPLCRVUVHOZDX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.6, ALogP 4, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CCC(NC(=O)C1(C)CC1(Br)Br)c1ccc(C)cc1
InChIKey: OGPVDHDRBBDLNA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.13, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1C
InChIKey: UHHKFMQDERZJFL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.55, ALogP 5.49, HBA 6, HBD 1, PSA 72.95, QED 0.41
Compound (SMILES): CCNc1nc(NCC)nc(Nn2cnnc2)n1
InChIKey: ZQCIOOAXBOXUJK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 249.28, ALogP 0.2, HBA 9, HBD 3, PSA 105.47, QED 0.67
Compound (SMILES): O=Cc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: SIWDNRSKMNOEEX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.74, ALogP 3.85, HBA 3, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc21)c1ccc2c(c1)OCCO2
InChIKey: MUZJDOVXKXYPBV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.37, ALogP 3.09, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)NCCCNC(=O)c1oc(C(C)(C)C)cc1C
InChIKey: GMZKIIBEMYADPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 402.54, ALogP 4.63, HBA 4, HBD 2, PSA 84.48, QED 0.69
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1cccs1
InChIKey: SXYRWQTWXXGOGD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.36, ALogP 3.35, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)CC2
InChIKey: MBQONXJCNRJIAP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.45, ALogP 2.22, HBA 6, HBD 0, PSA 74.3, QED 0.8
Compound (SMILES): Cc1ccc(CSCCNC(=O)c2ccccc2)cc1
InChIKey: NDNGBIYACWLZQZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.41, ALogP 3.66, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1
InChIKey: BBVJTIPZFXLIEB-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 290.25, ALogP 2.88, HBA 4, HBD 3, PSA 96.3, QED 0.6
Compound (SMILES): CN1C(=S)N(c2cccnc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: KBCOQZNLIMYAJN-LFIBNONCSA-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 338.44, ALogP 2.75, HBA 4, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)c4cccs4)CC3)c3ccccc23)cc1
InChIKey: LQVHNXLRBUBETF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.53, ALogP 4.63, HBA 5, HBD 0, PSA 49.33, QED 0.49
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nc2sc(C)c(C)c2c1=O
InChIKey: XMFSJAJDMPINPD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.65, ALogP 4.83, HBA 8, HBD 0, PSA 66.12, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: OXQURDRTSMICOG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.3, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCOC(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1
InChIKey: FJORANAZWVMHEH-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 275.26, ALogP 2.02, HBA 6, HBD 0, PSA 87.26, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIKey: SDTSLUHRVPMDSS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.53, ALogP 5.4, HBA 4, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1Br
InChIKey: YETRLJOTLVFVPW-MDZDMXLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.2, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Nc1[nH]cnc2nc(SCc3ccc(Cl)cc3Cl)nc1-2
InChIKey: CDLPNZNDVSGKOD-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 326.21, ALogP 3.49, HBA 5, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)OCc1ccccc1
InChIKey: NXCNAOLXHVWXNB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.45, ALogP 5.25, HBA 6, HBD 1, PSA 94.84, QED 0.21
Compound (SMILES): Cc1ccccc1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: WAUCCUBJDULPST-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.42, ALogP 2.67, HBA 6, HBD 1, PSA 101.78, QED 0.63
Compound (SMILES): O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: MQULHZQYCUTCFZ-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 = 4085 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.74, ALogP 2.98, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): CCc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1.O=C(O)C(=O)O
InChIKey: XNYQBINPWIZGPX-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 362.5, ALogP 2.38, HBA 7, HBD 0, PSA 52.41, QED 0.67
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1cccs1
InChIKey: DTWSDCGPOXILFP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.37, ALogP 4.38, HBA 4, HBD 1, PSA 62.7, QED 0.76
Compound (SMILES): Cc1[nH]nc2c1-c1nc3ccccc3nc1C(C)(C)C2
InChIKey: KIKPJKHJVSIAPJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.33, ALogP 3.16, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(-c3cccnc3)nc3ccccc13)CC2
InChIKey: QHPSLJAKKCZNLE-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 398.47, ALogP 4.27, HBA 6, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1
InChIKey: NJUGOTIEWHCALR-FOCLMDBBSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.57, ALogP 4.58, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): COc1ccc(C(=O)CC(=O)c2ccccc2O)cc1
InChIKey: POADMRQYSLLTGQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(C2CCCCC2)CC1
InChIKey: ZLWFZDVNTKVCRS-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 424.55, ALogP 1.98, HBA 5, HBD 1, PSA 74.65, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)CCCc2ccccc2)cc1
InChIKey: SHDMHHKAGOMFRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.33, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3ccco3)C3CCCCC3)cc2c1
InChIKey: IXCINVHJYGJTMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.44, ALogP 4.52, HBA 5, HBD 1, PSA 75.8, QED 0.7
Compound (SMILES): O=C(NC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1)c1ccccc1Cl
InChIKey: FKWBFMFHMPAYOM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 492.96, ALogP 4.46, HBA 5, HBD 1, PSA 95.79, QED 0.39
Compound (SMILES): O=C(c1cccs1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIKey: LAOMZLZBSKUJDY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.51, ALogP 3.17, HBA 4, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CCCC(CCC)c1nc2cc[nH]cc-2n1.O=C(O)C(=O)O
InChIKey: XSXHFOMBCKCODK-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 217.32, ALogP 3.59, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OBLFEICGDWLKQF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.76, ALogP 2.02, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: MYVUCWFGZIKLDI-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Caspase 3/7 Activation. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.79, ALogP 2.5, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(OCCCCN2CCc3ccccc3C2)cc1.Cl
InChIKey: JBNPRLXZIBSOBP-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 295.43, ALogP 4.21, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(COC(=O)C1CC1)c1c[nH]c2ccccc12
InChIKey: SXVZCFLGVBYPBB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 243.26, ALogP 2.3, HBA 3, HBD 1, PSA 59.16, QED 0.66
Compound (SMILES): Br.Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: VMAYVHOFWBMQQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.35, ALogP 3.53, HBA 5, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIKey: UODDFWFUXUXYDW-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 361.46, ALogP 3.69, HBA 6, HBD 0, PSA 57.53, QED 0.58
Compound (SMILES): c1ccc(CNC2=NN=C(c3ccccc3)CS2)cc1
InChIKey: FFRGYUHOYHQMTA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.38, ALogP 3.28, HBA 4, HBD 1, PSA 36.75, QED 0.94
Compound (SMILES): O=C(CSc1nccc(O)n1)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: ZWUWBGUOTKETDL-WYMLVPIESA-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 436.49, ALogP 4.28, HBA 8, HBD 1, PSA 104.96, QED 0.47
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1
InChIKey: VWCYSLCJFOUPSX-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 475.34, ALogP 3.31, HBA 5, HBD 2, PSA 118.57, QED 0.36
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C(N)=O)C1.Cl
InChIKey: JQTWZTZSDQPAGP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.48, ALogP 3.21, HBA 7, HBD 2, PSA 118.57, QED 0.5
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1N2CCN(C)C.O=C(O)C(=O)O
InChIKey: NVDMCNQFONOULT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.43, ALogP 3.86, HBA 4, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: XQQVKJYXEYTTFR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.39, ALogP 3.74, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1ccc(OC)cc1
InChIKey: HFBUXJMNPIKLNU-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.41, ALogP 2.25, HBA 8, HBD 1, PSA 100.94, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)cc1
InChIKey: BQQGNRJLJFMZHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.47, ALogP 3.7, HBA 8, HBD 0, PSA 79.38, QED 0.42
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IUTRDKUXDKXXSW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.48, ALogP 2.55, HBA 8, HBD 3, PSA 123.99, QED 0.65
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: GYLLFXLZMJOPSH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.44, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1ccc(-c2c3nc4ccccc4c-3n[nH]c2N)cc1OC.Cl
InChIKey: LLBKFZRFYABAHY-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 320.35, ALogP 3.33, HBA 5, HBD 2, PSA 86.05, QED 0.6
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1Sc1ccccc1Cl
InChIKey: WAZQANLJTOAIOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.85, ALogP 4.52, HBA 6, HBD 0, PSA 64.97, QED 0.61