lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)/C=C(\C=O)c1onc(-c2ccccc2Cl)c1C#N
InChIKey: RJBSFTSQJBWBKQ-CSKARUKUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.73, ALogP 2.97, HBA 5, HBD 0, PSA 70.13, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(F)cc4)c3n2)CC1
InChIKey: BFZOZLAMQAIRGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.44, ALogP 3.89, HBA 6, HBD 1, PSA 79.96, QED 0.72
Compound (SMILES): CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21
InChIKey: YZDILIKIHKVAHO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 245.28, ALogP 2.59, HBA 4, HBD 1, PSA 68.01, QED 0.9
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccccc5C)C4)nnc(C)c3c2C)cc1
InChIKey: TWGUWPJEYSLJIN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.61, ALogP 4.58, HBA 6, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1ncc(Cl)cc1Cl
InChIKey: YRRGUOZZPQIRQK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.15, ALogP 2.89, HBA 5, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): O=C1c2ccccc2C(=O)N1CSc1nnnn1-c1ccccc1
InChIKey: QEYKHGJBUOQEEV-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 337.36, ALogP 2.01, HBA 7, HBD 0, PSA 80.98, QED 0.54
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc2c1=O
InChIKey: MACRTOQEWPTQRE-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 442.97, ALogP 3.51, HBA 6, HBD 0, PSA 58.44, QED 0.45
Compound (SMILES): CCCCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: FGTIMPDLDJNZLK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.68, ALogP 3.61, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(CN1CC(c2ccccc2)CC1=O)OCc1ccccc1F
InChIKey: JEDHRYKEQVUCHX-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 327.36, ALogP 2.89, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1ccccc1C1CC(=O)Oc2ccc(O)cc21
InChIKey: ZUEJNWVPTDWPFF-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 254.28, ALogP 3.14, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)c1
InChIKey: SWIUQBFXLZSMJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.33, ALogP 3.83, HBA 6, HBD 1, PSA 69.41, QED 0.79
Compound (SMILES): COc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccc2ccccc12
InChIKey: UEYVGLOXNLBJLK-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 368.44, ALogP 5.09, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2ccc(-c3cccs3)nn2)c1
InChIKey: JXCHBIBXTHFPRJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.49, ALogP 4.55, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): Cc1ccc(Nc2nnns2)cc1C
InChIKey: BKWVMZQRTBPOBK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 206.27, ALogP 2.29, HBA 5, HBD 1, PSA 50.7, QED 0.82
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(CC)C1=S
InChIKey: INQWERVTCSNMJM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.44, ALogP 1.5, HBA 6, HBD 0, PSA 66.23, QED 0.46
Compound (SMILES): CC(=O)c1ccc(OC(=O)N(c2ccccc2)c2ccccc2)cc1
InChIKey: SCLBQXSZNZJUFY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.37, ALogP 5.23, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: LWPFMMNJPLVHBX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.9, ALogP 4.64, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: CNGTZCYFEYRLDM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.56, ALogP 3.86, HBA 8, HBD 0, PSA 68.54, QED 0.52
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2n1CCN1CCCCC1
InChIKey: XIFTYBQVFSMFPY-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 397.44, ALogP 2.42, HBA 8, HBD 1, PSA 111.12, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: AGHVQWLBIQDRAA-PMACEKPBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3890.35 nM (pChEMBL 5.409999847412109)
Descriptors: MW 609.77, ALogP 4.03, HBA 9, HBD 4, PSA 177.81, QED 0.15
Compound (SMILES): CCCC1Cc2c(sc(N)c2C#N)CO1
InChIKey: FGTHHTWHWXEGFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.31, ALogP 2.44, HBA 4, HBD 1, PSA 59.04, QED 0.84
Compound (SMILES): CC(=O)N1CC23C=CC(CC2CC12CCCCCC2)O3
InChIKey: RCFHJSCTPLCRAN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.39, ALogP 3.05, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1cc(C)nc(NC2=NCC(=O)N2CCc2c[nH]c3ccccc23)n1
InChIKey: HOVSUSLSZVYLAB-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 348.41, ALogP 2.43, HBA 5, HBD 2, PSA 86.27, QED 0.76
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)NC1C=CS(=O)(=O)C1
InChIKey: KJBNTUAMSROXQK-QPEQYQDCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 1.45, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)cc(-n3nc(C)cc3C)n2)cc1
InChIKey: RGQRYDCBPDEQSA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.7, HBA 6, HBD 1, PSA 89.77, QED 0.78
Compound (SMILES): Cc1ccc(NC(=NO)c2nonc2N)cc1
InChIKey: VHGWGOVZZFCPDD-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 19253 nM (pChEMBL 4.71999979019165)
Descriptors: MW 233.23, ALogP 1.21, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): Cc1nc2ccccc2n1CCC(=O)Nc1cccc(F)c1
InChIKey: BFPVDDRKYXLAJE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.33, ALogP 3.51, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COC(=O)c1cccc(OCC(O)Cn2cnc3cc(C)c(C)cc32)c1
InChIKey: GKIXRTDEAGAITF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.41, ALogP 2.88, HBA 6, HBD 1, PSA 73.58, QED 0.69
Compound (SMILES): Cl.Cl.Cl.Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: YOURSPNOEWYAKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): Nc1nc(S)c2ncn(C3CCCC3)c2n1
InChIKey: LZENWTZJIKRKMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.32, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.58
Compound (SMILES): Cc1ccccc1OCCOc1ccccc1C=C(C#N)C#N
InChIKey: DXWYGOWJJGJROT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.35, ALogP 3.88, HBA 4, HBD 0, PSA 66.04, QED 0.6
Compound (SMILES): Cc1ncc(C[n+]2csc(CCOC(=O)CC34CC5CC(CC(C5)C3)C4)c2C)c(N)n1.Cl.[Cl-]
InChIKey: OAQLOWWQMCJCFE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.62, ALogP 3.77, HBA 6, HBD 1, PSA 81.98, QED 0.52
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1C=O
InChIKey: PVYKEKQDQZMXCB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.28, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: PKTHZCYRISYSSG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.25, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): C[n+]1ccccc1/C=C/c1ccc(C#N)cc1.[I-]
InChIKey: XLTFYJJMFQWTGQ-RRABGKBLSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.28, ALogP 2.55, HBA 1, HBD 0, PSA 27.67, QED 0.72
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CC(C)CC(C)C4)oc3nc2c1
InChIKey: XNCMBWIECGLVFO-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 338.41, ALogP 4.11, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): c1ccn(-c2ccc(N3CCOCC3)cc2)c1
InChIKey: VJGOAQUQJGASLY-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 228.29, ALogP 2.31, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1ccccc1F
InChIKey: CGUOOZDAHRSBJP-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 288.35, ALogP 2.63, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2cc(Cl)ccc2OC)c2ccccc21
InChIKey: OORVVARCRQWVSV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.9, ALogP 4.41, HBA 5, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): Cc1nc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)sc1C
InChIKey: CXUJGRJMUVWDEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.51, ALogP 4.43, HBA 6, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): CN1C(=O)N(S(=O)(=O)c2ccc(F)c(F)c2F)C(=O)C1(C)C
InChIKey: QTMDBEXNNKDPAS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.29, ALogP 1.47, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2nonc2N)n1
InChIKey: ADGKBWPDSDKNMX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.34, ALogP 1.27, HBA 8, HBD 2, PSA 130.72, QED 0.81
Compound (SMILES): CCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIKey: NTJCKRIYCMBBDM-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 403.41, ALogP 5.04, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): CCC[n+]1c2ccccc2cc2ccccc21.[I-]
InChIKey: GCJBTVHUEZVJGY-UHFFFAOYSA-M
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 222.31, ALogP 3.69, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): Cc1cc(C)c[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: KGXCJIXFINYZMM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.91, ALogP 4.57, HBA 4, HBD 0, PSA 77.9, QED 0.45
Compound (SMILES): CCc1ccccc1NC(=O)C(CC)Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3
InChIKey: HOQCBVDPIFERQK-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 491.57, ALogP 4.84, HBA 8, HBD 1, PSA 95.59, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)NCCn2c(=O)oc3ccc(C)cc32)c1
InChIKey: OOPVTNHOAUPTBA-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 325.37, ALogP 3.03, HBA 4, HBD 2, PSA 76.27, QED 0.77
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1
InChIKey: ODKKULJGHSVORY-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 473.58, ALogP 5.28, HBA 9, HBD 2, PSA 89.03, QED 0.34
Compound (SMILES): O=C(O)/C(Cc1ccc([N+](=O)[O-])cc1)=N/O
InChIKey: FDYHTQWURRLKGH-CSKARUKUSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 224.17, ALogP 1.05, HBA 5, HBD 2, PSA 113.03, QED 0.34
Compound (SMILES): CC(C)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: GFULUJFARFQLTB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 323.4, ALogP 3.02, HBA 7, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccc(Cl)cc43)CC2)cc1
InChIKey: IDSDNGZFOJCBSO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.99, ALogP 4.47, HBA 4, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIKey: IFENYHSWNTZVFZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 414.55, ALogP 1.95, HBA 6, HBD 0, PSA 83.99, QED 0.69
Compound (SMILES): CCC(N=C(S)NCc1ccc(F)cc1)c1ccc(C(C)C)cc1
InChIKey: IDTQCNLPWMYNNQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.5, ALogP 5.48, HBA 1, HBD 2, PSA 24.39, QED 0.4
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4cccc(C#N)c4)cc23)cn1
InChIKey: SRKVNEMICCUKKM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.4, ALogP 3.88, HBA 6, HBD 1, PSA 87.38, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1
InChIKey: YEBLOOMLLXVGIC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 450.52, ALogP 2.93, HBA 5, HBD 3, PSA 117.26, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccccc2C)cc1OC
InChIKey: OWGMEXXMECNPAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.55, ALogP 4.77, HBA 5, HBD 1, PSA 65.38, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C1CCN(Cc2ccccc2)CC1
InChIKey: YYVCSTQMHUYFGD-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 524.07, ALogP 3.4, HBA 7, HBD 1, PSA 96.25, QED 0.49
Compound (SMILES): CCc1ccc2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1
InChIKey: BLQYJRHCFHZOAP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7624 nM (pChEMBL 5.119999885559082)
Descriptors: MW 361.49, ALogP 3.25, HBA 5, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccccc2OC(F)F)CC1
InChIKey: KZZBCQUKBXMPBZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  298.7 nM (pChEMBL 6.525000095367432)
Descriptors: MW 524.59, ALogP 2.7, HBA 7, HBD 1, PSA 91.42, QED 0.57
Compound (SMILES): CCc1ccc(OCCNC(=O)OCc2ccccc2)cc1
InChIKey: HALIHVOKPFGOIC-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 299.37, ALogP 3.55, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): CCN(CC)c1nc(Nc2ccccc2)nc(Oc2ccc(=O)n(C)n2)n1
InChIKey: HYUCXZCNKDVCPQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.41, ALogP 2.35, HBA 9, HBD 1, PSA 98.06, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(CCc1ccccc1)C(=O)C(F)(F)F
InChIKey: FRZVXUNJFRLXDY-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 422.45, ALogP 4.4, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)cc1
InChIKey: FRAGILFIEASRKI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.33, ALogP 3.98, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): COc1cccc(C2CCCN2Cc2nc(CCC(C)C)no2)c1
InChIKey: CZJQOHGRBRUYOP-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 329.44, ALogP 4, HBA 5, HBD 0, PSA 51.39, QED 0.77
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIKey: KRNHLBKJUQYQTB-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 384.49, ALogP 3.76, HBA 6, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3ccc(C)cc3)sc1CC2
InChIKey: BAELQNUNQFGCPJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.44, ALogP 4.48, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCC)s2)c1
InChIKey: HHVAFBXBTMFWAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.61, ALogP 4.28, HBA 7, HBD 1, PSA 92.26, QED 0.29
Compound (SMILES): COC(CNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O)OC
InChIKey: HGMKBBRZPVVVKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 352.35, ALogP 2.39, HBA 6, HBD 1, PSA 90.66, QED 0.55
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIKey: IVTNFOYXDKYBKS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.37, ALogP 2.1, HBA 6, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1
InChIKey: GRBQBQLZAXYJIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.44, ALogP 4.48, HBA 4, HBD 2, PSA 47.61, QED 0.54
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)N(Cc1ccccc1)Cc1ccccn1
InChIKey: KRCLIMGGYYCNDX-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 387.44, ALogP 3.04, HBA 4, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIKey: PEHKDBPDDWZNJA-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 484.52, ALogP 3.28, HBA 9, HBD 0, PSA 111.28, QED 0.39
Compound (SMILES): COC(=O)Cc1cc(O)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: FSZDYPAZSVODKH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.31, ALogP 2.13, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): CCCOc1cccc(C(=O)N(Cc2ccc(OC)c(OC)c2)C2CCS(=O)(=O)C2)c1
InChIKey: ORFLVMFBOCVUNL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.55, ALogP 3.32, HBA 6, HBD 0, PSA 82.14, QED 0.59
Compound (SMILES): CC1CN(C(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2O1
InChIKey: CYGACFCZWVYTKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.48, ALogP 3.95, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2N)cc1OC
InChIKey: RFDRLOHWIWKODP-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 390.43, ALogP 1.7, HBA 10, HBD 2, PSA 130.32, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: UYIDFVMWICIANY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.82, ALogP 1.45, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: JHYHCKHNUGAXKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.35, ALogP 2.28, HBA 5, HBD 1, PSA 109.62, QED 0.61
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: ZCSVXDHEZBOTCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.52, ALogP 3.28, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: PGXVRRDBAHQTIS-SNLOLGNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 619.76, ALogP 4.16, HBA 7, HBD 1, PSA 92.08, QED 0.27
Compound (SMILES): Cc1nc(C(=O)Nc2cc(Cl)ccc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl
InChIKey: XYDASTUTCRHDOM-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 474.18, ALogP 6.23, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2nc(C)cc(O)n2n1
InChIKey: ZRYQYCAIBAUTPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.29, ALogP 1.4, HBA 7, HBD 2, PSA 101.64, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)CCS(=O)(=O)c2ccccc2)c1
InChIKey: GZEFYXVCSZGEKM-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 303.38, ALogP 2.8, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CCOCCCN=C(S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1
InChIKey: ZZMPTCXHHHRUIW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.54, ALogP 4.27, HBA 4, HBD 2, PSA 49.75, QED 0.33