lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NC(C)c2csc(C)n2)cc1OC1CCN(C(C)=O)CC1
InChIKey: CHNSQXHOCXOKJS-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 417.53, ALogP 3.34, HBA 6, HBD 1, PSA 80.76, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccn2-c2nnc(N3CCCCC3)s2)cc1
InChIKey: ICQOGMMWVUJJPD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.53, ALogP 4.69, HBA 6, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(F)cc3)C2SC1
InChIKey: PQIJLDPZHHQMJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.38, ALogP 0.74, HBA 6, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccc(F)cc2Cl)c2ccccc21
InChIKey: GQLPHQOYACPZHB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.89, ALogP 4.22, HBA 4, HBD 1, PSA 51.1, QED 0.63
Compound (SMILES): CC(C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
InChIKey: WFWRAWUSRDKHDU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.31, ALogP 1.48, HBA 4, HBD 2, PSA 75.01, QED 0.85
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1
InChIKey: UTROIRZHOWFCMZ-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 458.58, ALogP 3.04, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): CCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(F)cc2)c1C#N
InChIKey: GXQHUVABZQLVEX-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 356.42, ALogP 4.29, HBA 5, HBD 0, PSA 62.98, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: BTADRIYUJFKFFB-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.34, ALogP 2.45, HBA 4, HBD 1, PSA 75.6, QED 0.86
Compound (SMILES): COc1ccc(-c2cn(CCC(=O)O)c(C)n2)cc1
InChIKey: AAFYALRCZZHOMI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 260.29, ALogP 2.34, HBA 4, HBD 1, PSA 64.35, QED 0.9
Compound (SMILES): CC1CCN(c2ccccc2NC(=S)NC(=O)C(C)(C)C)CC1
InChIKey: QXDHZSDBHOMNNW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.5, ALogP 3.78, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CN(C)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: ZUEMKGSVVSOTDZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 250.28, ALogP 2.51, HBA 4, HBD 0, PSA 63.45, QED 0.61
Compound (SMILES): FC(F)(F)c1ccccc1CN1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O
InChIKey: GBTQSZDUJBHYHX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.43, ALogP 4.55, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): COc1cc(CN(C(=O)c2ccc(OC(C)C)cc2)C2CCS(=O)(=O)C2)cc(OC)c1OC
InChIKey: NIRMBEDPDVPKTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.58, ALogP 3.33, HBA 7, HBD 0, PSA 91.37, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2cccs2)no1
InChIKey: KNBSSVMGTJJRMN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 480.59, ALogP 4.6, HBA 6, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): O=C1CCC(c2ccccc2)=NN1c1nc2ccccc2s1
InChIKey: VJJUKKBNPFYKGX-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 307.38, ALogP 3.83, HBA 4, HBD 0, PSA 45.56, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NC2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: XBRZHHNKOHWQPI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.57, ALogP 3.7, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): COc1cccc(-c2[nH]nc3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)c1
InChIKey: XDXFDTWRMBZNAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.36, ALogP 3.2, HBA 6, HBD 2, PSA 110.09, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)c(C)c1Cl
InChIKey: IYBQADCFOWHEEK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.88, ALogP 4.61, HBA 6, HBD 1, PSA 86.36, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2Cl)c1
InChIKey: HVILEAXBTQXEHU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 347.83, ALogP 2.6, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: SQGPVRYEOOPCDV-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 441.6, ALogP 4.36, HBA 4, HBD 2, PSA 58.75, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2SC)cc1
InChIKey: ORYYJXDJYAGAPG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.36, ALogP 3.67, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(c1cccc(Cl)c1)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIKey: RYHPMQDAHFVUSC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.85, ALogP 4.29, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: DCGIPAXNRVNMGS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 507.02, ALogP 3.4, HBA 9, HBD 2, PSA 140.11, QED 0.4
Compound (SMILES): CCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2CCC
InChIKey: OTMSJQYHZJRZGW-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 332.43, ALogP 2.82, HBA 6, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): O=C(O)C(O)c1ccccc1.O=C(O)C(O)c1ccccc1
InChIKey: QBYIENPQHBMVBV-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 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Cc1nn(C(=O)c2ccco2)c(C)c1CN1C(=O)c2ccccc2C1=O
InChIKey: KMZGDUCKWHSVEG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.35, ALogP 2.58, HBA 6, HBD 0, PSA 85.41, QED 0.68
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1
InChIKey: FWBJFMTWSABJDY-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 400.5, ALogP 2.98, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): NC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: CDFDWYXFGWXRFP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.19, ALogP 1.94, HBA 5, HBD 3, PSA 146.97, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1
InChIKey: IAJXZQNVWNPROF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.52, ALogP 2.54, HBA 8, HBD 1, PSA 114.1, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIKey: JZSZBEHTDYJGLL-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 = 7025.4 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.22, ALogP 2.93, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(-c3cccs3)csc2n1
InChIKey: ZNYXHTQSHGCKPZ-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 315.47, ALogP 4.72, HBA 5, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)Nc1ccccc1
InChIKey: MRJVKMKVLJMDFK-OWBHPGMISA-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 323.35, ALogP 2.66, HBA 5, HBD 1, PSA 78.5, QED 0.69
Compound (SMILES): CCc1nn(-c2ccccc2)c2nc(-c3ccccc3OC)c3cc(OC)c(OC)cc3c12
InChIKey: BXIMWRZOVPPBPO-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.52, ALogP 5.83, HBA 6, HBD 0, PSA 58.4, QED 0.33
Compound (SMILES): OCCN(Cc1nc(-c2ccc3c(c2)OCO3)no1)Cc1cccs1
InChIKey: UFACGGNHBKWTPM-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 359.41, ALogP 2.52, HBA 8, HBD 1, PSA 80.85, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: HNCMBEUSZKMONR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.39, ALogP 4.45, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: AKGKCJUHXQYGFO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 4.03, HBA 6, HBD 1, PSA 72.95, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIKey: DCGBNHAKSOYYPU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 357.37, ALogP 2.53, HBA 5, HBD 2, PSA 110.57, QED 0.45
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nnc(N)s3)cs2)cc1OC
InChIKey: FBBQSZQQIRBAGF-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 380.52, ALogP 3.94, HBA 9, HBD 1, PSA 83.15, QED 0.62
Compound (SMILES): CO/C(O)=C1/C(C)=Nc2nc(S)nc(O)c2C1c1ccc(O)cc1
InChIKey: HLTFWIVAVQKGPR-GDNBJRDFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.38, ALogP 2.83, HBA 8, HBD 4, PSA 108.06, QED 0.38
Compound (SMILES): c1cc(C2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)ccn1
InChIKey: WXEBXVUUBMBATA-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 364.41, ALogP 3.24, HBA 7, HBD 0, PSA 73.51, QED 0.7
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIKey: RWIWUIPXMONMRI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 474.52, ALogP 2.99, HBA 7, HBD 2, PSA 123.56, QED 0.4
Compound (SMILES): CCCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C
InChIKey: KOQBDOMVFPBMQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.47, ALogP 2.1, HBA 6, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c(-c2ccccc2)nc2ccccc12
InChIKey: ZBKJWKHDYQZPFG-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.37, ALogP 5.27, HBA 2, HBD 1, PSA 50.19, QED 0.56
Compound (SMILES): C=CCc1ccc(OCCCOc2ccc(C)c(C)c2)c(OC)c1
InChIKey: UCSRZJUQEJZBAV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.44, ALogP 4.89, HBA 3, HBD 0, PSA 27.69, QED 0.48
Compound (SMILES): CC(=N)NCCCC[C@@H](N)C(=O)O.Cl
InChIKey: HJYWSATZDBEAOS-OGFXRTJISA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): COc1ccccc1N1C(=O)C=C(Sc2nc(C)cc(C)n2)C1=O
InChIKey: OWXOSDICPADCGR-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.39, ALogP 2.65, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Br)cn2)sc1C
InChIKey: WEXQTNGZEYDILW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 311.2, ALogP 3.77, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(CN(Cc2ccco2)C(=O)COc2ccccc2Cl)cc1
InChIKey: RABCVQGXYFBMIU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.85, ALogP 4.55, HBA 4, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): CC1=C(C#N)S(=O)(=O)C(C#N)C(c2ccccc2)C1
InChIKey: PCVREDVFJBIXPK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.33, ALogP 2.28, HBA 4, HBD 0, PSA 81.72, QED 0.78
Compound (SMILES): CC(C)Sc1nc2ccccc2n1CC(=O)O
InChIKey: XQRVKCLCVBIXGE-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 250.32, ALogP 2.62, HBA 4, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): COc1cccc(C(=O)COC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIKey: HXZKALAIUPDQMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.36, ALogP 2.11, HBA 6, HBD 0, PSA 89.98, QED 0.44
Compound (SMILES): CC1Cc2ccccc2C(CCc2ccccc2)=N1.Cl
InChIKey: LAORPZBQNFMXCZ-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 249.36, ALogP 4.05, HBA 1, HBD 0, PSA 12.36, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC
InChIKey: JWIFXVSSCMAOEP-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 477.61, ALogP 4.55, HBA 6, HBD 1, PSA 76.83, QED 0.49
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: HOXGKZNTTWKKSA-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 369.36, ALogP 2.96, HBA 6, HBD 0, PSA 94.16, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-n2nnnc2SCc2ccccc2)cc1
InChIKey: KTBJFGYKICDIPM-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 312.35, ALogP 2.65, HBA 6, HBD 1, PSA 80.9, QED 0.73
Compound (SMILES): CCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21
InChIKey: GVASVTRINDKDAH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.46, ALogP 2.42, HBA 7, HBD 0, PSA 56.07, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Oc1ccc(F)cc1
InChIKey: OXXKPJIFGLOULD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.26, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)oc1C)C1CCS(=O)(=O)C1
InChIKey: JNIOEGMFTHNFAJ-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 406.5, ALogP 2.84, HBA 7, HBD 0, PSA 81.87, QED 0.62
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: LQJVFVYUCKHNSI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.39, ALogP 1.88, HBA 7, HBD 1, PSA 75.94, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIKey: MYDKXHMRNKHYRA-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 455.56, ALogP 4.51, HBA 5, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): O[Si@](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1
InChIKey: ZNSZQJHTFRQUPD-DEOSSOPVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.57
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)c(C)c1C
InChIKey: FHTNWUJIGFCCNA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.56, ALogP 4.07, HBA 5, HBD 1, PSA 48.83, QED 0.6
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c1Cl
InChIKey: SQEARIZIRGNLQE-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.34, ALogP 3.37, HBA 5, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): O=C(CNC(=S)NC(=O)c1cccs1)c1ccccc1
InChIKey: GVNOLTNHRWBLQK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.4, ALogP 2.24, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1cc(C(C)(C)C)c(O)cc1C(C)(C)C
InChIKey: FLLRQABPKFCXSO-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 236.35, ALogP 4, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): Cc1nc2nc(-c3cccnc3)nn2c(O)c1C
InChIKey: ZFKJAFBVXQODTO-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 241.25, ALogP 1.51, HBA 6, HBD 1, PSA 76.2, QED 0.7
Compound (SMILES): CC1CC(OP(=O)(S)c2ccc(N(C)C)cc2NC(=O)c2cccs2)CC(C)(C)C1
InChIKey: GIEZMANZFKDVLA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.61, ALogP 6.05, HBA 5, HBD 2, PSA 58.64, QED 0.4
Compound (SMILES): Cc1nnc(NC2CCCCC2)nc1O
InChIKey: SKEAEJWGGXEMOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of full-length human recombinant Fyn using Poly(Glu4, Tyr1) as substrate measured for 60 mins by Kinase-Glo reagent based analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 208.26, ALogP 1.63, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Cc1cccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1
InChIKey: TVJXNXIVSNAUPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.56, ALogP 4.15, HBA 5, HBD 1, PSA 77.98, QED 0.5
Compound (SMILES): CC(NN=C(S)Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: DAEMVYJRGKQQES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.4, ALogP 1.21, HBA 5, HBD 3, PSA 94.11, QED 0.19
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C)ccc2OC)n1
InChIKey: KZZUGMBZVXBLFV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.45, ALogP 4.22, HBA 5, HBD 2, PSA 89.55, QED 0.64
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)Nc3ccccc3OC)nc3cccnc32)cc1
InChIKey: CURMAJRZTSZZMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 4.07, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)/C=C\C(=O)O)cc2)cs1
InChIKey: GDMBYDXQQOQDOI-SREVYHEPSA-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 288.33, ALogP 2.7, HBA 4, HBD 2, PSA 79.29, QED 0.85
Compound (SMILES): Cc1cccc(-n2c(/C=C/c3ccccn3)nc3ccccc3c2=O)c1
InChIKey: MVBMUGCZEUQKIZ-OUKQBFOZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.4, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): Cc1ccc(Sc2ncnc3onc(C)c23)cc1
InChIKey: ACUWADKKXFWDPY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.32, ALogP 3.39, HBA 5, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccccc3)CN2)cc1
InChIKey: HBPHOVMLGLNVIU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.5, ALogP 0.96, HBA 8, HBD 3, PSA 129.2, QED 0.54
Compound (SMILES): CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VHDMOEQWXJSULK-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 430.49, ALogP 1.59, HBA 10, HBD 0, PSA 97.35, QED 0.43
Compound (SMILES): Cc1csc(NC(=O)c2ccco2)n1
InChIKey: UMDJLYVJPFBLDQ-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 208.24, ALogP 2.3, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccco3)c2)c(C)c1
InChIKey: LNSDJWHCQBCBSR-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 413.46, ALogP 2.77, HBA 5, HBD 3, PSA 117.51, QED 0.56
Compound (SMILES): N=C(NOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FPPGEXBIYNLUEZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 510.32, ALogP 5.62, HBA 5, HBD 2, PSA 80, QED 0.21
Compound (SMILES): Cc1cn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BJGXIHNHRIWKHA-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 570.55, ALogP 3.05, HBA 10, HBD 1, PSA 142.99, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(S)=NC3CC3)CC2)cc1
InChIKey: RUSKIXTUBLYYSZ-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 369.51, ALogP 1.84, HBA 4, HBD 1, PSA 62.21, QED 0.49
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: ZFVQEFNMMHFWNK-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 379.8, ALogP 4.56, HBA 5, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIKey: YHFRAUGMNTXTLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 488.5, ALogP 4.47, HBA 7, HBD 2, PSA 98.24, QED 0.28
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cc2)cc1
InChIKey: BNGSOBRHJFWEFL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.6, ALogP 4.22, HBA 6, HBD 1, PSA 94.17, QED 0.43
Compound (SMILES): Clc1ccccc1-c1ncc2ccccn12.O=C(O)C(=O)O
InChIKey: JLYDWRFQKZUOGQ-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 228.68, ALogP 3.65, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): CSc1ccc(-c2nnn(Cc3ccc(Br)cc3)n2)cc1
InChIKey: FLGIGRSQYVQARZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.27, ALogP 3.87, HBA 5, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): CCCNC(=O)c1ccc2c(c1)N=C(C)c1c(C)ccc(C)c1S2
InChIKey: YBNWTPSPKASYNU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.48, ALogP 5.05, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCCCCNc1nc(-c2ccccc2)nc(-n2ccnc2)n1
InChIKey: DHKYIMDRZJINAR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.39, ALogP 3.33, HBA 6, HBD 1, PSA 68.52, QED 0.68
Compound (SMILES): COc1ccc(OCCC(=O)Nc2ccccc2)cc1
InChIKey: NDLBAVPORDISHA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.32, ALogP 3.1, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: JLDYOJWPEOXTRT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.42, ALogP 1.86, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COCCNC(=O)Nc1cc(C(=O)NCc2ccc(C(C)C)cc2)ccc1N1CCCC1
InChIKey: OHCJWAGHMRQOGH-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 438.57, ALogP 4.11, HBA 4, HBD 3, PSA 82.7, QED 0.51