lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCCC2)cc1
InChIKey: QNNDILQRSDVOON-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.43, ALogP 0.49, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): Fc1ccc(Cn2c(SCc3ccc(F)c(F)c3)nnc2C(F)(F)F)cc1
InChIKey: PQOUZWOKJVLDLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.35, ALogP 5.05, HBA 4, HBD 0, PSA 30.71, QED 0.44
Compound (SMILES): CN(Cc1ccccc1)c1ncnc(N)c1[N+](=O)[O-]
InChIKey: JSUJYCLUZZXIBH-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 259.27, ALogP 1.6, HBA 6, HBD 1, PSA 98.18, QED 0.66
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2cccc(F)c2)NC(=O)N1
InChIKey: VBYKJWIVZICTBE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.35, ALogP 3.2, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(NN)cc2)cc1
InChIKey: VTULUSNMAXYDHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.33, ALogP 2.11, HBA 4, HBD 2, PSA 72.19, QED 0.66
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1ccco1
InChIKey: NZRZOIGCOUYMBN-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 386.45, ALogP 3.49, HBA 6, HBD 1, PSA 87.13, QED 0.66
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIKey: WZOFOEISFISCJR-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 = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 363.87, ALogP 4.56, HBA 4, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIKey: QCRWRTAVWHURPO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.54, ALogP 2.59, HBA 7, HBD 2, PSA 125.36, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2cccc(Cl)c2)on1
InChIKey: NIYDJLZLQHJMCI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.72, ALogP 3.52, HBA 4, HBD 1, PSA 68.27, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIKey: JLUULHGEQBSZIV-SFHVURJKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 550.06, ALogP 4.45, HBA 7, HBD 4, PSA 151.51, QED 0.25
Compound (SMILES): Nc1nn(-c2cccc(F)n2)cc1-c1ccc(Cl)cc1
InChIKey: DTVVDWOJSTZXJT-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 288.71, ALogP 3.31, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): O=C(CCSc1ccccc1)N1CCN(c2ccccc2F)CC1
InChIKey: MINAIEYNOWLDLR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.46, ALogP 3.66, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)NC(C)C)ccc1OCc1ccccc1
InChIKey: ZGNKTXRSGHHWRV-ZRDIBKRKSA-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 325.41, ALogP 3.81, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: XGMZUSCWBSVXOQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.29, ALogP 3.14, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1
InChIKey: YQBKBCPOMSPMPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.39, ALogP 3.41, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): N#Cc1c2n(c3c(=O)n(CC(=O)c4ccc([N+](=O)[O-])cc4)cnc13)CCCCC2
InChIKey: YOOIFLXTTRDOHN-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 391.39, ALogP 2.59, HBA 8, HBD 0, PSA 123.82, QED 0.38
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YVUYRLYPJGYXHU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.54, ALogP 1.34, HBA 9, HBD 0, PSA 98.51, QED 0.43
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: RCBJVJJWVHGECT-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 362.41, ALogP 2.49, HBA 5, HBD 2, PSA 101.57, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1
InChIKey: VQEIJJHEAFTVHY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.72, ALogP 1.34, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(O)c1cc2c(s1)CCCC2
InChIKey: ROLXOQXKNDKXTA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.24, ALogP 2.33, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1
InChIKey: VFNPKEKARXUSSS-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 324.34, ALogP 1.29, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): CCOC(=O)c1c(CN2CCN(CCO)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12
InChIKey: LAMMKLVPNOMHMX-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  610 nM (pChEMBL 6.215000152587891)
Descriptors: MW 502.41, ALogP 3.39, HBA 7, HBD 2, PSA 78.17, QED 0.48
Compound (SMILES): OCCC1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCN1C1CCCCC1
InChIKey: QLVKWALCCPINQQ-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 414.98, ALogP 4, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): CCOC(=O)C(C)On1c(-n2nc(C)cc2C)nc2ccccc2c1=O
InChIKey: CORLURGZSGZLTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.38, ALogP 1.58, HBA 8, HBD 0, PSA 88.24, QED 0.65
Compound (SMILES): Cc1ccc(C)c2nc(O)c(C(c3nnnn3C3CCCC3)N3CCOCC3)cc12
InChIKey: LEUPEXIBHBVXLJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.51, ALogP 3.08, HBA 8, HBD 1, PSA 89.19, QED 0.71
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCN3CCOCC3)c(=S)[nH]c2c1
InChIKey: VCTOAUMZVSSDKK-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 363.44, ALogP 1.57, HBA 7, HBD 1, PSA 76.56, QED 0.64
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1F
InChIKey: PYOZIIOWXZGGSS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.52, ALogP 3.08, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1
InChIKey: JTULFWJOBAZRMM-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.95, ALogP 2.82, HBA 6, HBD 1, PSA 78.43, QED 0.74
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)N3CCCc4ccccc43)c2n1
InChIKey: TWVKBWUTMGPLNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.43, ALogP 3.68, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)O)O2
InChIKey: RXCSQRXSUWWVCV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.21, ALogP 1.17, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): C=CCc1cccc2cc(C(=O)Nc3ccccc3C(=O)O)c(=O)oc12
InChIKey: JKDGLPWBQHDXKB-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 349.34, ALogP 3.47, HBA 4, HBD 2, PSA 96.61, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1
InChIKey: JTTRXPHNTYBPRQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.47, ALogP 1.63, HBA 8, HBD 2, PSA 120.02, QED 0.48
Compound (SMILES): CCCCN=C(S)N1CCn2cccc2C1c1ccccc1
InChIKey: FRFFHGBERKKNNH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.47, ALogP 3.98, HBA 2, HBD 1, PSA 20.53, QED 0.39
Compound (SMILES): O=C1c2ccccc2-c2ccc(C(=O)N3CCOCC3)cc21
InChIKey: HHSTZEKYUMKOJY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.32, ALogP 2.37, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: WBBFUGCMNBSUSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.97, ALogP 2.99, HBA 8, HBD 1, PSA 103.34, QED 0.48
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(O)cc1
InChIKey: PWMNGETXBMRAEK-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 293.32, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)cn2ccccc12
InChIKey: JWLUGUDRRNOLMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.34, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCN1CCN(C(S)=Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)CC1
InChIKey: RNHSKTNMDYTUKH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.57, ALogP 4.06, HBA 5, HBD 1, PSA 45.14, QED 0.36
Compound (SMILES): CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)C1CCS(=O)(=O)C1
InChIKey: OEVTZSJQEOGMBK-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 415.47, ALogP 2.11, HBA 6, HBD 0, PSA 89.98, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)N(c4ccc(C(=O)O)cc4)N=C3C)o2)ccc1Cl
InChIKey: XBQCTMFKHJVUSM-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.89, ALogP 5.28, HBA 6, HBD 1, PSA 109.41, QED 0.38
Compound (SMILES): CCOc1ccc(-n2nc(C(=O)NC3CCCCC3)c3ccccc3c2=O)cc1
InChIKey: UWDSLWCXIUYQRE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 3.85, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: RMRZEGSVZVXWGV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.4, ALogP 2.42, HBA 5, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): COCC[N+]1(C)CCCCC1.[I-]
InChIKey: HEVPDCBRGHXNNZ-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 158.26, ALogP 1.26, HBA 1, HBD 0, PSA 9.23, QED 0.56
Compound (SMILES): CC1CCCCN1CCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIKey: ACCIYHXMPCYLTP-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 400.52, ALogP 4.05, HBA 5, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): COC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1O
InChIKey: IFKBNDRFLQMQID-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.09, ALogP 2.07, HBA 6, HBD 1, PSA 77.24, QED 0.86
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1C(=O)OCC(N)=O
InChIKey: OUUWRBGBBCDBSX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 312.35, ALogP 2.35, HBA 5, HBD 1, PSA 93.18, QED 0.86
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCCCO)C2)cc1
InChIKey: OBPMKMYSDXGPRP-CTNGQTDRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.46, ALogP 2.03, HBA 5, HBD 1, PSA 68.23, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCOc1ccccc1
InChIKey: UEFARTAPAOHMLZ-VAWYXSNFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.33, ALogP 2.9, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: BOJZEOXLOZEZCS-RMKNXTFCSA-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 406.27, ALogP 4.26, HBA 4, HBD 0, PSA 66.69, QED 0.43
Compound (SMILES): C[C@@H](C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1)N1C(=O)C2CC=CCC2C1=O
InChIKey: IEHCLEQJDMHASW-QGLTVNCISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.98, ALogP 3.76, HBA 7, HBD 1, PSA 92.26, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(C)c2)CC1
InChIKey: GCIOFASKLHDNND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.44, ALogP 1.86, HBA 5, HBD 0, PSA 76.15, QED 0.8
Compound (SMILES): CCCOc1c(OC)cccc1C1CC(=O)Nc2cc3c(cc21)OCO3
InChIKey: RZSXLGKELSBWRZ-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 355.39, ALogP 3.69, HBA 5, HBD 1, PSA 66.02, QED 0.89
Compound (SMILES): O=c1c(/C=C(\O)c2ccc(F)cc2)nc2ccccc2n1-c1ccccc1
InChIKey: ALIQSQOSGOASDZ-STZFKDTASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.37, ALogP 4.58, HBA 4, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC(=O)NCc1ccco1
InChIKey: SRHVWNWLFDYUPZ-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 347.42, ALogP 3.01, HBA 6, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2cccc(F)c2)cc1
InChIKey: KDIGTQXHVWTZEP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.3, ALogP 2.61, HBA 4, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1ccco1
InChIKey: WDRUXMWBQABAFO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.5, ALogP 5.69, HBA 5, HBD 0, PSA 33.45, QED 0.41
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cc2ccccc2o1
InChIKey: YETMHINSGRFIIU-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 = 5021 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.35, ALogP 4.89, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C(=O)NC(C)C
InChIKey: SUQWNCKYUHXIMS-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 397.86, ALogP 4.69, HBA 4, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S+]([O-])C3)cc1
InChIKey: VCYSXXQZUNYZFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.9, ALogP 3.94, HBA 5, HBD 1, PSA 79.21, QED 0.64
Compound (SMILES): Cc1ccccc1/[N+]([O-])=C/c1cccs1
InChIKey: INBVACQTUAVZCK-LCYFTJDESA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 217.29, ALogP 3.32, HBA 2, HBD 0, PSA 26.07, QED 0.33
Compound (SMILES): Cc1cccc(Cc2cnc(N3C(=N)SC(c4ccccc4)C3=O)s2)c1
InChIKey: XKRCEMUFQGJNOM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.51, ALogP 4.8, HBA 5, HBD 1, PSA 57.05, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1C(=O)CSc1nc(N)cc(N)n1
InChIKey: RGGRTIAUGLTXOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.79, ALogP 2.28, HBA 7, HBD 2, PSA 104.12, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: TVDAPNRVRKAVTI-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 455.49, ALogP 3.4, HBA 6, HBD 2, PSA 127.64, QED 0.38
Compound (SMILES): Cc1nc2ccc3ccccc3c2s1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: JBXBYTYMPZTGAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.28, ALogP 3.76, HBA 2, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): C=CCN1C(=O)CSc2ccc(C(=O)NCc3cccs3)cc21
InChIKey: ROQFKCUBXGUCIE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.46, ALogP 3.3, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCCCCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PUJBHVRQNXCVJY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.44, ALogP 2.76, HBA 6, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(=O)c2cc1Cl
InChIKey: PIQJDUMPZGLQCE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.89, ALogP 3.6, HBA 7, HBD 2, PSA 131.26, QED 0.46
Compound (SMILES): O=C(CCl)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIKey: ALZOOYPQGWRTKB-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 319.19, ALogP 4.72, HBA 1, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)Cc2ccsc2)ccc1Br
InChIKey: HGWFEPCYNHINIM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.22, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(CNS(=O)(=O)Cc3ccc(Cl)cc3)cc2)CC1
InChIKey: SZXYLQCFPUYUFG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.94, ALogP 2.71, HBA 4, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): FC(F)(F)c1cnc(C(c2ccccn2)c2nc[nH]n2)c(Cl)c1
InChIKey: YTGLTZVOBWDJRY-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 339.71, ALogP 3.45, HBA 4, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): CN(Cc1ccsc1)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1
InChIKey: GXBZQNUAZJSIJB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.47, ALogP 3.79, HBA 5, HBD 1, PSA 75.02, QED 0.53
Compound (SMILES): Cc1ccc(NC(S)=NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIKey: LVRAITWSCKVRDF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.72, ALogP 4.41, HBA 3, HBD 3, PSA 66.63, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)NC3CCCC3)nn2)cc1OC
InChIKey: IWVAPDHELVWGPU-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 373.48, ALogP 3.31, HBA 6, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): NN=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PDDBWJBHBCGFBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.41, ALogP 0.28, HBA 5, HBD 3, PSA 97.02, QED 0.24
Compound (SMILES): O=C(COC(=O)c1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: NFYXUSIUIMFPPX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.27, ALogP 1.85, HBA 6, HBD 1, PSA 87, QED 0.87
Compound (SMILES): CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: IHPQMAVUCSENDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.68, ALogP 3.72, HBA 9, HBD 1, PSA 110.08, QED 0.46
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN3CCCC3C2)ccc1-n1cnnn1
InChIKey: DFIBKCJIADHORF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.43, ALogP 0.14, HBA 8, HBD 0, PSA 93.45, QED 0.76
Compound (SMILES): CCN1C(=O)/C(=C/Nc2ccc(S(N)(=O)=O)cc2)C(=O)NC1=S
InChIKey: FAAYZVNICAYAQN-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.41, ALogP -0.11, HBA 6, HBD 3, PSA 121.6, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: NIKPNPZWLLKONU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.69, ALogP 4.78, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3cc(C)ccc3[nH]2)c1
InChIKey: HFCJCGDUZSJYBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.6, ALogP 3.94, HBA 5, HBD 2, PSA 95.16, QED 0.51
Compound (SMILES): O=C(NCCCCc1ccccc1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: WETSGROYCHDMOA-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 367.41, ALogP 3.23, HBA 5, HBD 1, PSA 93.83, QED 0.44
Compound (SMILES): Oc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: XVAZSZOISVGIDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 350.42, ALogP 2.75, HBA 6, HBD 2, PSA 70.51, QED 0.74
Compound (SMILES): CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: JDGRZSAAFPJHDS-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 539.66, ALogP 1.47, HBA 9, HBD 1, PSA 127.71, QED 0.43
Compound (SMILES): Nn1cnn(Cc2ccccc2)c1=S
InChIKey: JYXKSLQGTFWYIY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 206.27, ALogP 1.18, HBA 5, HBD 1, PSA 48.77, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIKey: UOUUYGBXUNRKFU-ZDUSSCGKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.49, ALogP 2.38, HBA 5, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1cccc(Br)c1)Nc1ccccc12
InChIKey: PGXLWKFGFMXMRQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.24, ALogP 3.91, HBA 5, HBD 2, PSA 88.87, QED 0.77
Compound (SMILES): Cc1nc(S)c(C#N)c(C)c1C(=O)Nc1ccccc1
InChIKey: PHMWWUXKFJMFGL-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 283.36, ALogP 3.11, HBA 4, HBD 2, PSA 65.78, QED 0.83
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: IPIOGWSGQVLPTL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 365.86, ALogP 4.42, HBA 4, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): S=C(Nc1ccccn1)NC1CCCC1
InChIKey: QMYNKVURXXUTSW-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 221.33, ALogP 2.31, HBA 2, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C
InChIKey: XWFQGHRGATUGJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.29, ALogP 2.33, HBA 4, HBD 1, PSA 68.53, QED 0.87
Compound (SMILES): CCN(CCCNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1
InChIKey: OIJATIRPYZUOGW-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 435.53, ALogP 1.94, HBA 6, HBD 2, PSA 96.33, QED 0.45