lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1
InChIKey: ZWOHYNSZEMAGMA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.79, ALogP 2.7, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): COCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC
InChIKey: RMEBRZNMRWUYCG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.55, ALogP 3.42, HBA 9, HBD 2, PSA 99.53, QED 0.38
Compound (SMILES): CCCCNc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: FORFOHRRYXEDIH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.39, ALogP 3.55, HBA 7, HBD 1, PSA 132.45, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)c2nn(C)cc2[N+](=O)[O-])s1
InChIKey: WTJFGFYUXFBAFA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 20640 nM (pChEMBL 4.679999828338623)
Descriptors: MW 267.27, ALogP 1.35, HBA 7, HBD 1, PSA 102.95, QED 0.67
Compound (SMILES): O=C(O)COc1ccc2c(c1Cl)N=S=N2
InChIKey: JOKMZWMTODEYKE-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 244.66, ALogP 2.53, HBA 4, HBD 1, PSA 71.25, QED 0.9
Compound (SMILES): COc1cc2nc(CN(C)Cc3nc(O)c4ccccc4n3)nc(O)c2cc1OC
InChIKey: JRIRTZJAJBAKTN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.43, ALogP 2.63, HBA 9, HBD 2, PSA 113.72, QED 0.5
Compound (SMILES): CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: PUMSRLHTCSLMOQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.56, ALogP 3.14, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2nc(C)cs2)c2ccccc21
InChIKey: XYCYYBHTBIGVCM-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 343.41, ALogP 2.8, HBA 6, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1ccccc1
InChIKey: POVHTRCWMYFZNG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8620 nM (pChEMBL 5.064000129699707)
Descriptors: MW 330.34, ALogP 3.4, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2=O)c1cnccn1
InChIKey: IBVHXKJQCNGVCJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.3, ALogP 1.7, HBA 6, HBD 1, PSA 84.84, QED 0.9
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cc4c(s3)-c3ccccc3CC4)o2)cc1
InChIKey: GVPYSZIDXTUNJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.5, ALogP 6, HBA 5, HBD 0, PSA 38.92, QED 0.4
Compound (SMILES): COc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1
InChIKey: HSNHWHFAPQSSTR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 369.42, ALogP 4.8, HBA 5, HBD 0, PSA 49.17, QED 0.46
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1
InChIKey: CDZMIRVNZGJNPK-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 394.46, ALogP 4.19, HBA 8, HBD 0, PSA 83.04, QED 0.36
Compound (SMILES): CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12
InChIKey: XTOPLOHUJLXIMT-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 526.66, ALogP 4.27, HBA 8, HBD 2, PSA 113.77, QED 0.28
Compound (SMILES): CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: UNWYOYLJJQCVAD-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 579.67, ALogP 5.05, HBA 8, HBD 1, PSA 127.28, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1
InChIKey: GHCPQRLVVSVPHL-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 426.49, ALogP 3.94, HBA 7, HBD 1, PSA 82.82, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)ccc3nsnc23)cc1OC
InChIKey: ATTYTFLAXVWTKP-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 365.44, ALogP 2.82, HBA 7, HBD 1, PSA 90.41, QED 0.75
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1ccco1
InChIKey: GRFYNUQPYYLWMT-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 317.39, ALogP 3.68, HBA 6, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCCCC1
InChIKey: DPPHDJLYFNPBRT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 479.41, ALogP 3.98, HBA 5, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BOOTVQUOVXQGQG-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 405.45, ALogP 2.07, HBA 6, HBD 0, PSA 64.01, QED 0.67
Compound (SMILES): Fc1ccc(NCc2cccnc2)cc1F
InChIKey: KYIKZSQMMJDBML-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 220.22, ALogP 2.97, HBA 2, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccc(Cl)cc2)no1)c1ccc(Cl)cc1
InChIKey: QAKJTCYTRIBBRT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.26, ALogP 4.13, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1occc1-c1nnc(S)n1-c1ccccc1
InChIKey: UGMHSMHHRNSVFZ-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 257.32, ALogP 3.12, HBA 5, HBD 1, PSA 43.85, QED 0.72
Compound (SMILES): N#Cc1c(-c2cccnc2)cc(-c2ccccc2)nc1N
InChIKey: FBSRDNIWDUKMQY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.31, ALogP 3.26, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCS2)CCCC3
InChIKey: AJBRLCRKYLBRJD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.4, ALogP 2.83, HBA 5, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COCCCn1c(SCc2cc(O)nc3ccccc23)nnc1-c1ccco1
InChIKey: MZSWCKBFRPAJJM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.47, ALogP 4.12, HBA 8, HBD 1, PSA 86.2, QED 0.35
Compound (SMILES): Cc1c(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc2n1CC(=O)NCC1CCCO1
InChIKey: VERJMPYAEWTOQW-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 454.55, ALogP 1.84, HBA 6, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1
InChIKey: VSYJWVYICLCLAP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.35, ALogP 1.17, HBA 7, HBD 1, PSA 105.67, QED 0.66
Compound (SMILES): COc1ccc(C2=NN(C(=N)S)C(c3ccco3)C2)cc1
InChIKey: CUKNPEMIZHTAPX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.37, ALogP 3.3, HBA 4, HBD 2, PSA 61.82, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1
InChIKey: LSJZKOMWWTUNDL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.34, ALogP 2.72, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): CC(C)(C)c1csc(NC(=O)C2COc3ccccc3O2)n1
InChIKey: PSTCEKUCORNKSC-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 318.4, ALogP 3.22, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CN(C)C(=O)CCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: JTJVJYMHXINZOV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.5, ALogP 3.23, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): COCCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nc2ccccc21
InChIKey: SNRXXYGXLMASHT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.34, ALogP 4.42, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccncn2)c(OC)c1
InChIKey: OCSMVUFPOIAXNU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.48, ALogP 0.84, HBA 7, HBD 1, PSA 96.89, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1
InChIKey: QEZRYBHEIIWPQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.31, ALogP 4.02, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): Cc1cc(C(F)(F)F)nn1Cc1nnc(S)n1-c1ccc(F)cc1
InChIKey: ZBBHWFCJRZXWTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.34, ALogP 3.27, HBA 6, HBD 1, PSA 48.53, QED 0.58
Compound (SMILES): CC(C)Cn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O
InChIKey: KARRMKIQVJGJSZ-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 278.33, ALogP 2.41, HBA 4, HBD 2, PSA 75.09, QED 0.85
Compound (SMILES): Cc1csc(OCC(=O)Nc2ccc(C)c(C)c2)n1
InChIKey: ZXXFYDMKTIPJOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 3.09, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1ccccc1Cn1c(C)cc(C)c(C#N)c1=O
InChIKey: JSFGKWBBZMOTRM-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 252.32, ALogP 2.69, HBA 3, HBD 0, PSA 45.79, QED 0.82
Compound (SMILES): Cc1ccc(C(CC(=O)NCc2ccco2)c2ccccc2)c(O)c1
InChIKey: AEULUYBDLMYYJZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.4, ALogP 4.13, HBA 3, HBD 2, PSA 62.47, QED 0.71
Compound (SMILES): CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=C(C)C12C#N
InChIKey: BJZOVPLVGKMJJW-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.71, ALogP 5.74, HBA 7, HBD 2, PSA 97.99, QED 0.36
Compound (SMILES): CC(C)C(CCNC(=O)CC(Cc1ccccc1)c1ccco1)c1ccco1
InChIKey: WOVQBAKDGWRITN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.5, ALogP 5.54, HBA 3, HBD 1, PSA 55.38, QED 0.5
Compound (SMILES): CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc1O
InChIKey: QSIYTNYMBWYHAA-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells assessed as reduction of ATP-induced in chloride conductance preincubated for 5 mins followed by ATP addition by short-circuit current assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.53, ALogP 3.92, HBA 8, HBD 2, PSA 97.23, QED 0.44
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)n1
InChIKey: ZHABAEAWYYIHDB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.43, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)o2)cc(OC)c1OC
InChIKey: RBXOMDTTWFHGND-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.48, ALogP 3.26, HBA 10, HBD 1, PSA 114.17, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c1ncn(CCCN3CCOCC3)c(=O)c1n2C
InChIKey: AFIQKGQJDGBSIA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.43, ALogP 1.62, HBA 7, HBD 0, PSA 61.52, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)cc2F)o1
InChIKey: QHAXPGGGUQAAKF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 237.21, ALogP 3.12, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1cc(Cl)ccc1Cl
InChIKey: DXYKMCNPCKYFHZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.27, ALogP 3.42, HBA 4, HBD 2, PSA 74.58, QED 0.81
Compound (SMILES): O=C(Cn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccccc1
InChIKey: YOBUPUBSEIHJPN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 464.5, ALogP 2.54, HBA 8, HBD 1, PSA 116.24, QED 0.32
Compound (SMILES): Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: IQTFBFZCUYGFES-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 222.23, ALogP 1.7, HBA 6, HBD 1, PSA 94.94, QED 0.62
Compound (SMILES): Cc1noc(C)c1CSc1nnc2ccccn12
InChIKey: ZPPGCPKZYMCPGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.32, ALogP 2.63, HBA 6, HBD 0, PSA 56.22, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1
InChIKey: MHDKVONMFMIGCM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3.06, HBA 4, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): Cn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: WQSIXHCBZBCEQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.39, ALogP 1.64, HBA 7, HBD 1, PSA 97.29, QED 0.42
Compound (SMILES): Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21
InChIKey: CEEURQRLTSOCDH-UFWORHAWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.46, ALogP 3.58, HBA 7, HBD 1, PSA 89.87, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: TWWJUFITMFVNJF-BJMVGYQFSA-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 415.95, ALogP 3.7, HBA 4, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1
InChIKey: FOEXGSDATTUMME-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 371.48, ALogP 5.15, HBA 4, HBD 0, PSA 29.77, QED 0.5
Compound (SMILES): CCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: IQGAOGMWSBUQIZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 435.48, ALogP 5.14, HBA 6, HBD 1, PSA 93.12, QED 0.37
Compound (SMILES): CC(C)OCCCNC(=O)CN1C(=O)c2cccc3cccc1c23
InChIKey: SWCDIMPEYZSJRY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 2.73, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1
InChIKey: ZVJQBRXUVCZMRE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.39, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(Oc2ccccc2)c2ccccc21
InChIKey: QGTKOIGMIQIIBA-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 296.28, ALogP 3.24, HBA 5, HBD 0, PSA 74.37, QED 0.55
Compound (SMILES): COc1ccc(CN(CCC(c2ccco2)C(C)C)C(C)=O)cc1OC
InChIKey: CYYIUYNNUCBPQI-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 359.47, ALogP 4.48, HBA 4, HBD 0, PSA 51.91, QED 0.66
Compound (SMILES): Clc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: LPPBUZPLSGDYOL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 302.79, ALogP 4.68, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: JHXHWMMWGGLKOO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.36, ALogP 2.65, HBA 5, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): CCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(C)cc1
InChIKey: CXLXVFJURMERQX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.57, ALogP 4.48, HBA 4, HBD 1, PSA 78.84, QED 0.71
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1
InChIKey: UOUHPWBPTRVDLO-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 391.56, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)CC1
InChIKey: RVWUTVFNUCNTII-ANYBSYGZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 545.08, ALogP 4.67, HBA 5, HBD 1, PSA 65.12, QED 0.33
Compound (SMILES): O=C1C(=Cc2cccs2)C(=O)c2ccccc21
InChIKey: TWXXLVDSKBCTBT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 240.28, ALogP 3.21, HBA 3, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): Nn1c(SCc2ccccc2)nnc1-c1ccco1
InChIKey: OPLUZAHISHHZEC-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 272.33, ALogP 2.54, HBA 6, HBD 1, PSA 69.87, QED 0.58
Compound (SMILES): CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1
InChIKey: CDVIOAVAALDJEQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.45, ALogP 3.82, HBA 6, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)cc1
InChIKey: VFJQBKOJVQYWRU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.54, ALogP 3.74, HBA 6, HBD 0, PSA 75.88, QED 0.58
Compound (SMILES): COc1ccc(Oc2nc(C)nc3c2oc2ccccc23)cc1
InChIKey: JNEBTQNIVDFQBU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.32, ALogP 4.49, HBA 5, HBD 0, PSA 57.38, QED 0.56
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)c1ccc(Br)o1
InChIKey: GSHZCEGLIIHAPZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.62, ALogP 4.56, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCC(Sc1nc(C)cc(O)n1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: DRHWCFBAHZXJDD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.5, ALogP 4.12, HBA 7, HBD 2, PSA 88, QED 0.49
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCCCC3)C1.[Cl-]
InChIKey: OYMCMTBEXDWEKC-UHFFFAOYSA-M
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 444.04, ALogP 5.83, HBA 3, HBD 0, PSA 35.11, QED 0.43
Compound (SMILES): Fc1ccc(/C=C2\CCCC3=C2N=C(S)NC3c2ccc(F)cc2)cc1
InChIKey: JDCHOZXTHQAWCS-NTCAYCPXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.45, ALogP 5.42, HBA 2, HBD 2, PSA 24.39, QED 0.68
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)Nc4cccc(C)n4)c2=O)C(=O)CCC3)cc1
InChIKey: RXRUJDMKIQRKGX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.44, ALogP 3.62, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1C
InChIKey: FSONEGVTYUYFTM-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 476.02, ALogP 5.17, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): C=C(C)C(=O)Oc1ccc(N2C(=O)[C@@H]3C4C=CC(C4)[C@@H]3C2=O)cc1
InChIKey: JUDYCZJTGIMVGQ-AACMRGSTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.35, ALogP 2.48, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: DOCQSXZLQYAMIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.94, ALogP 5.38, HBA 4, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2N2CCCCC2)no1
InChIKey: HRZABGYWLJNBTP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.35, ALogP 3.23, HBA 4, HBD 1, PSA 58.37, QED 0.94
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MEKDOGPIMPHJNL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.43, ALogP 2.24, HBA 6, HBD 2, PSA 110.53, QED 0.78
Compound (SMILES): CCCCc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1
InChIKey: GFIYSLUWJLGDES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.89, ALogP 3.34, HBA 6, HBD 0, PSA 72.64, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: WZSRXRVGJUPXSY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 273.16, ALogP 2.38, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1OC
InChIKey: VICRVDADXVVGGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.37, ALogP 2.1, HBA 5, HBD 2, PSA 72.73, QED 0.82
Compound (SMILES): c1ccc2sc(NN=C3CCCC3)nc2c1
InChIKey: IPSWZQGHBLDAKY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.32, ALogP 3.64, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): COc1cc2nc(S)nc(NCCC(C)C)c2cc1OC
InChIKey: YALOTVIHYAFCNM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.42, ALogP 3.39, HBA 6, HBD 2, PSA 56.27, QED 0.63
Compound (SMILES): C=CCSc1nnc2[nH]c3nc4c(C)cccc4c-3nn12
InChIKey: CFKSJGAQSULBLG-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 296.36, ALogP 2.69, HBA 6, HBD 1, PSA 71.76, QED 0.46
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/C(=O)c1ccncc1
InChIKey: LKXOPRJGYYWDEI-VOTSOKGWSA-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 262.31, ALogP 3.77, HBA 2, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(Nc2cccc(C(F)(F)F)c2)N1Cc1ccco1
InChIKey: MFIYERXCKARFAC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.35, ALogP 5.07, HBA 3, HBD 1, PSA 45.48, QED 0.7