lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIKey: DNUFZRMOQOOXQF-RUDMXATFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.38, ALogP 2.59, HBA 4, HBD 3, PSA 120.77, QED 0.68
Compound (SMILES): CSc1ccc(CCNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1
InChIKey: HYKJBRNHVOPKAF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 481.63, ALogP 2.56, HBA 8, HBD 2, PSA 104.52, QED 0.3
Compound (SMILES): CCc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
InChIKey: CKJQKKZNZHGPAD-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 421.48, ALogP 4.44, HBA 7, HBD 1, PSA 86.48, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=C/c3cc[n+](C)cc3)cc2OC)cc1.[I-]
InChIKey: KAXSEIWZIPBXQW-FXRZFVDSSA-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 405.47, ALogP 3.72, HBA 4, HBD 1, PSA 60.67, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(SC)cc2OC)c1
InChIKey: FUFJTJIMNDGPNP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 3.7, HBA 5, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): O=C(COC(=O)CCC1CCCC1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIKey: VHUAYHWZVFMVQJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.4, ALogP 4.17, HBA 5, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): COc1cc(NC(=S)N2c3ccccc3CC2C)cc(OC)c1
InChIKey: SDMKNIWYWRGHEQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.44, ALogP 3.85, HBA 3, HBD 1, PSA 33.73, QED 0.87
Compound (SMILES): CNC(=O)COC(=O)Cc1ccc(Cl)cc1
InChIKey: RMGMJWWLHFQPRT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 241.67, ALogP 1.17, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCCCC3)c(O)nc2cc1OC
InChIKey: QMJJTUBRFLGHKA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.53, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(C3CCN(CC(=O)N4CCCCCC4)CC3)nc2c1
InChIKey: CAADCEIIZLWESS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.5, ALogP 3.45, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): CCO/C(O)=C1\C(N)=Nc2ccccc2N=C1CC
InChIKey: KJSGESQKMXTVKN-OWBHPGMISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.31, ALogP 2.98, HBA 5, HBD 2, PSA 80.2, QED 0.82
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: LYIOBURPTTUGTR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.99, ALogP 4.25, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CCc1n[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1
InChIKey: UFMVDHRWGWLCAR-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 275.38, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1ccc(CN(C)C(S)=Nc2ccc(Cl)cc2Cl)cc1
InChIKey: AFMFEKWDDBTTOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.29, ALogP 5.05, HBA 2, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): CCOc1ccccc1C1CC(=O)NC(SCC(=O)Nc2nccs2)=C1C#N
InChIKey: RIWKHGAOGQCSMW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 3.25, HBA 7, HBD 2, PSA 104.11, QED 0.72
Compound (SMILES): COc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1.Cl
InChIKey: IKPZBMQZEJFWHU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.38, ALogP 2.95, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc(Cl)c2sc(N3CCN(C(C)=O)CC3)nc12
InChIKey: IRIWOBGYRSABEH-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 325.82, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): CC(CCCC(C)(C)O)NCCO
InChIKey: HXHKBWXEXDBQRY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.3, ALogP 0.9, HBA 3, HBD 3, PSA 52.49, QED 0.56
Compound (SMILES): COc1ccc(/C=C/c2nc(O)cc(-c3ccccc3)n2)cc1
InChIKey: IFKRIEGMEQAODE-FMIVXFBMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.35, ALogP 4.03, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nn2cnnc2)cc1
InChIKey: GYCKMDITTODYNC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 275.27, ALogP 1.23, HBA 6, HBD 2, PSA 98.14, QED 0.82
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)Nc1ccc(F)cc1F
InChIKey: BKCAUQAJQNRHKO-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 377.78, ALogP 4.7, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: NEQZERCJWMXLLJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.54, ALogP 1.88, HBA 9, HBD 2, PSA 130.31, QED 0.51
Compound (SMILES): Cc1ncsc1CCOC(=O)c1ccc(Cl)cc1
InChIKey: DCQPAZGNLYZZGH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.76, ALogP 3.5, HBA 4, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): N=C(NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccn1
InChIKey: ZGBGMIHXFBCKFI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.38, ALogP 3.36, HBA 4, HBD 2, PSA 75.07, QED 0.44
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc([N+](=O)[O-])o1
InChIKey: KCSCYIVJVSRGFZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.29, ALogP 3.64, HBA 7, HBD 1, PSA 124.3, QED 0.44
Compound (SMILES): COc1cc(C(=O)NC(CCSC)C(=O)OCC(=O)C(C)(C)C)cc(OC)c1OC
InChIKey: SYOKQBCHXVCHMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.55, ALogP 2.72, HBA 8, HBD 1, PSA 100.16, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(-c3ccncc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIKey: ZZOAKWKGIACBRT-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 525.59, ALogP 4.44, HBA 10, HBD 1, PSA 144.14, QED 0.33
Compound (SMILES): O=C(NC1CCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: OPWSZHPZQNYNFX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.62, ALogP 3.89, HBA 9, HBD 1, PSA 106.15, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(O)cc(O)n2)cc1OC
InChIKey: YWOUFXJYWMPSRU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.41, ALogP 1.36, HBA 8, HBD 3, PSA 113.8, QED 0.47
Compound (SMILES): COc1ccccc1/C=C1\NC(=S)N(CC2CCCO2)C1=O
InChIKey: GYPCODDYZJFILL-LCYFTJDESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.4, ALogP 1.93, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: HTKVFMQOGZXWSV-HZHRSRAPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.55, ALogP 4.67, HBA 3, HBD 3, PSA 73.99, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: HXXULUUICRGFHW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.34, ALogP 2.56, HBA 5, HBD 0, PSA 94.35, QED 0.48
Compound (SMILES): Cn1cc(CN2CCN(c3cnccn3)CC2)c(-c2cccc(Cl)c2)n1
InChIKey: OCJOVCWCMIUKDY-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 368.87, ALogP 2.85, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CC(C)[C@H](N[C@@H](C)c1ccccc1)c1c(O)ccc2ccccc12
InChIKey: AJVDHIAZMGCWGJ-AOMKIAJQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 5.59, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(N3C(=O)CCC3=O)nn21
InChIKey: UFFSODWVXVWRJM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.87, ALogP 3.65, HBA 7, HBD 1, PSA 89.35, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: IAZMWVRKKXITLM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.51, ALogP 2.4, HBA 7, HBD 2, PSA 117.05, QED 0.4
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)c([N+](=O)[O-])c1
InChIKey: OTWCGMBEQYZZAP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 3.31, HBA 5, HBD 0, PSA 85.82, QED 0.62
Compound (SMILES): O=C(COC(=O)COc1ccccc1)Nc1ccccc1OC(F)F
InChIKey: NGRSPHKOGBDGKZ-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 351.31, ALogP 2.85, HBA 5, HBD 1, PSA 73.86, QED 0.74
Compound (SMILES): C[n+]1ccccc1/C=C/c1ccccc1Cl.[I-]
InChIKey: ONSKRSMUDKSEPW-RRABGKBLSA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.72, ALogP 3.33, HBA 0, HBD 0, PSA 3.88, QED 0.7
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)NCc1ccco1
InChIKey: HQOGIPBWQYEJSP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.3, ALogP 3.3, HBA 4, HBD 1, PSA 64.24, QED 0.72
Compound (SMILES): C=CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: VLHZZAUQVWPOMA-ZRDIBKRKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.29, ALogP 1.95, HBA 4, HBD 2, PSA 84.48, QED 0.63
Compound (SMILES): COC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIKey: RZPLPSAOYNGXHY-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 307.69, ALogP 3.83, HBA 5, HBD 0, PSA 78.67, QED 0.49
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1)OC1CCCCC1
InChIKey: IVFJPTPCEMTGPA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 281.74, ALogP 3.54, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): Cc1cccc(OCCC(=O)NCC(=O)Nc2c(C)cccc2C)c1
InChIKey: GYJDPEJRVQSJIA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 340.42, ALogP 3.14, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KWFXOJXCUWGAPY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.51, ALogP 2.68, HBA 6, HBD 1, PSA 75.92, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1
InChIKey: OCQPQFZYNXXLGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.39, ALogP 0.79, HBA 5, HBD 2, PSA 103.78, QED 0.85
Compound (SMILES): CCc1cccc(C)c1Nc1nc2ccccc2n2cnnc12
InChIKey: VKLRZULZIPKOSX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.37, ALogP 3.89, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): COc1ccccc1N=C(S)NCCC(c1ccccc1)c1ccccc1
InChIKey: RXXFNUPAGRKSIQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.53, ALogP 5.42, HBA 2, HBD 2, PSA 33.62, QED 0.33
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccco1
InChIKey: DZILIBXJDQAOJM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.43, ALogP 4.14, HBA 6, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): Cc1ccnc(NC(=O)C2COc3ccccc3O2)c1
InChIKey: GPPLMXIANJDUDS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.29, ALogP 2.17, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1
InChIKey: HVUTUJXVHQSEMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.44, ALogP 1.5, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(OC)cc(OC)n2)nc1C
InChIKey: NLCOZUIOJPYJNR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.36, ALogP 2.18, HBA 9, HBD 1, PSA 95.46, QED 0.81
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c(C)cccc12
InChIKey: YGUJDKVEQDAINB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.5, ALogP 3.36, HBA 4, HBD 0, PSA 53.51, QED 0.7
Compound (SMILES): N#Cc1cnc(NN)nc1
InChIKey: ZMPBWIQKNOTOTR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 135.13, ALogP -0.37, HBA 5, HBD 2, PSA 87.62, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1Cl
InChIKey: RWYJVSJPESENBE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.09, ALogP 5.73, HBA 4, HBD 1, PSA 27.74, QED 0.52
Compound (SMILES): COc1cc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC
InChIKey: GNDCZIUVHLDNSH-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 513.59, ALogP 4, HBA 9, HBD 0, PSA 88.83, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)CNCc2ccccc2)c1.Cl
InChIKey: UYDXYMABZHROLZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.33, ALogP 2.42, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC(NCc1ccc2c(c1)OCO2)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: IKFIZOUGQXHXHS-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 331.33, ALogP 0.83, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): CC(=O)OCC[n+]1c(C)n(-c2ccccc2)c2ccc(Cl)cc21.[I-]
InChIKey: MPPIIQVOLZKOMP-UHFFFAOYSA-M
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 329.81, ALogP 3.44, HBA 3, HBD 0, PSA 35.11, QED 0.54
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCC(C)CC1
InChIKey: OZDMKLZMIGVQLR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.39, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CCOCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZPUOKMGUERUUII-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 266.32, ALogP 1.51, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1cccc(Cl)c1
InChIKey: KIYVHIIADWNBLP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.74, ALogP 3.99, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC2CC(C)OC2=O)c1
InChIKey: XXQYOGQVAZPHHR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64605 nM (pChEMBL 4.190000057220459)
Descriptors: MW 389.86, ALogP 2.23, HBA 6, HBD 0, PSA 89.98, QED 0.69
Compound (SMILES): C=CCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)N(Cc2ccccn2)C1=S
InChIKey: BQAWXEJEDKTFMB-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 424.53, ALogP 2.99, HBA 5, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CC(C)Cc1nnc(NC(=O)C2CCCC2)s1
InChIKey: JBBMEGWDDOVANX-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 253.37, ALogP 2.87, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): COc1ccc(-c2noc(CN(C)C(=O)c3ccco3)n2)cc1
InChIKey: AOUOLYGWJLACAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.31, ALogP 2.61, HBA 6, HBD 0, PSA 81.6, QED 0.72
Compound (SMILES): Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1
InChIKey: PSLVPDKGACERMM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.38, ALogP 4.97, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC2CC2)c(C)o1
InChIKey: XTYJLMHDJDVINN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.42, ALogP 2.15, HBA 5, HBD 1, PSA 89.27, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: HYBPGKKEHPSNRR-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 308.34, ALogP 3.14, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1
InChIKey: OHKQLFHEWNILHX-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 435.79, ALogP 4.94, HBA 4, HBD 0, PSA 49.74, QED 0.68
Compound (SMILES): Cc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21
InChIKey: QGKNHBBFAZMVDS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.3, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CC(Sc1nnc2ccccn12)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: MRJVFURHFFJDOW-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 356.41, ALogP 2.25, HBA 7, HBD 1, PSA 77.75, QED 0.71
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)c(C(=O)O)c1
InChIKey: ISVWLOBXHCJCHX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.43, ALogP 2.83, HBA 7, HBD 3, PSA 124.01, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: WTHZORIKKRRNKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.53, ALogP 3.23, HBA 3, HBD 2, PSA 82.27, QED 0.68
Compound (SMILES): COc1ccc(Oc2cccc(Cl)c2CNC(=O)CCCC(=O)O)cc1
InChIKey: LKTFWKPERGWFPT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 377.82, ALogP 4.01, HBA 4, HBD 2, PSA 84.86, QED 0.69
Compound (SMILES): CCN(CC)Cc1nc(O)c2c(n1)-c1ccccc1CC21CCCC1
InChIKey: BHWHMFWDFHSWSN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.47, ALogP 4.06, HBA 4, HBD 1, PSA 49.25, QED 0.91
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIKey: DIUJHKICIBTMSL-UKTHLTGXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.36, ALogP 1.1, HBA 5, HBD 3, PSA 107.61, QED 0.38
Compound (SMILES): O=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1C(F)(F)F
InChIKey: AGNULNVDXZEHSS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 353.33, ALogP 2.92, HBA 5, HBD 0, PSA 63.16, QED 0.63
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)c1
InChIKey: PLPDFBQALBTBGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.51, ALogP 3.19, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: GYGNEJNCOFYPLV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.5, ALogP 2.08, HBA 8, HBD 1, PSA 119.31, QED 0.46
Compound (SMILES): Cc1ccc2ccc(C(Nc3cccc(C(F)(F)F)c3)c3cccnc3)c(O)c2n1
InChIKey: SQRMMLZBFZELJU-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 409.41, ALogP 5.86, HBA 4, HBD 2, PSA 58.04, QED 0.44
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2cccs2)C2=C1CCCC2=O
InChIKey: UKBRUPLQRXCKRC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 2.32, HBA 6, HBD 1, PSA 73.36, QED 0.91
Compound (SMILES): COc1cccc(CNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIKey: ANONTZHMMVITKZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.49, ALogP 2.29, HBA 8, HBD 1, PSA 90.52, QED 0.5
Compound (SMILES): CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccccc1
InChIKey: GLGUKOJZYGZAAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.37, ALogP 0.98, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIKey: XHPKMOIQVIRHNF-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 460.54, ALogP 1.82, HBA 9, HBD 0, PSA 77.53, QED 0.45
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)C(C)(C)C)sc2n1
InChIKey: KJYUVZVDKHKRNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.38, ALogP 3.72, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): CC(C)c1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1
InChIKey: AGNLDINYOVKOJX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.99, ALogP 5.53, HBA 5, HBD 2, PSA 84.22, QED 0.6
Compound (SMILES): COc1cc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc(OC)c1OC
InChIKey: DXNIUHGXUAEECR-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 429.5, ALogP 3.84, HBA 8, HBD 0, PSA 86.92, QED 0.59
Compound (SMILES): COCCCNc1oc(-c2ccccc2OC)nc1C#N
InChIKey: VPDVWVWUVLVIPP-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 287.32, ALogP 2.67, HBA 6, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: CLFSDXYNLBKCOS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.95, ALogP 4.42, HBA 5, HBD 1, PSA 83.39, QED 0.45
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ANHINKLKQXLBEG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 34501 nM (pChEMBL 4.460000038146973)
Descriptors: MW 398.37, ALogP 2.94, HBA 7, HBD 1, PSA 132.68, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c(C)c1
InChIKey: KDVOQBAOOIYFSJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 326.79, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Nn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1
InChIKey: QGUGJRWEGYDACH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 9494.3 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.43, ALogP 1.08, HBA 9, HBD 3, PSA 133.39, QED 0.51