lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1-c1nc2ccccc2s1
InChIKey: RAASYFFQTCWEKN-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 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2C1c1ccncc1
InChIKey: OYKPAWSIQBRZMV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.34, ALogP 2.69, HBA 5, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: FSDRVHRLLRRGQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.55, ALogP 4.98, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)N1CCCCC1
InChIKey: OKHUCXYQTOVDHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.5, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccccc1/C=C\c1nc(O)c2ccccc2n1
InChIKey: QPUZYTNHVRHXCN-KHPPLWFESA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 262.31, ALogP 3.81, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey: QWZLBLDNRUUYQI-UHFFFAOYSA-M
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.67, ALogP 6.38, HBA 2, HBD 0, PSA 18.46, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)cc1
InChIKey: YADAPVXUVCQQOA-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 389.5, ALogP 5.04, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: CTDSBEMGTBNHDJ-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 284.36, ALogP 3.76, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(CC(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: JJYJBUOKUJGPKO-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.39, ALogP 3.43, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4ccccc4Cl)o3)CC2)c1
InChIKey: IIWLJFOFUWEMJY-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.97, ALogP 4.21, HBA 5, HBD 0, PSA 68.98, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CN1CCCC1c1ccc(F)cc1
InChIKey: CAVIQWYEQGSTFK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.86, ALogP 5.78, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): Cc1ccc2nc3nc(NCC4CCCO4)c(C(=O)NC4CCCC4)cc3c(=O)n2c1
InChIKey: OELHHNUKKORPEZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.5, ALogP 2.81, HBA 7, HBD 2, PSA 97.62, QED 0.62
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2c(F)cccc2F)c1
InChIKey: IPTCZOWEHKGUJR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.32, ALogP 2.78, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: ZOCSHGITGVEONF-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.44, ALogP 2.6, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CC(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2
InChIKey: ZNDPSOIYDVBGPV-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 309.41, ALogP 4.55, HBA 4, HBD 1, PSA 61.85, QED 0.88
Compound (SMILES): Cc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1
InChIKey: SQNTWOJUKZHXKP-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 287.33, ALogP 3.19, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCc3c(OCC(=O)Nc4cc(C)ccc4C)cccc3C2=O)cc1
InChIKey: AJICENLOWSVHPL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.53, ALogP 4.83, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CC(=O)OC1(C(F)(F)F)Oc2ccccc2NC1=O
InChIKey: HMXHWXUBXOQENS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.18, ALogP 1.84, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DLUGZZPKRODMEU-PEQYHHCYSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.62, ALogP 3.83, HBA 5, HBD 0, PSA 71.85, QED 0.49
Compound (SMILES): CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC(C)C2)C1CCS(=O)(=O)C1
InChIKey: VWJLEGWEWJTIFP-OQKWZONESA-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 532.66, ALogP 4.55, HBA 6, HBD 0, PSA 93.64, QED 0.43
Compound (SMILES): CC1CN2C(CCC(C)C2c2ccc(Br)cc2)C(=O)O1
InChIKey: UVNCKUCDEJMPKS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.25, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2c1nc1c([n+]2[O-])CCCC1
InChIKey: PNIKHLCUAKVTMF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 20960 nM (pChEMBL 4.679999828338623)
Descriptors: MW 252.27, ALogP 1.81, HBA 3, HBD 0, PSA 56.9, QED 0.45
Compound (SMILES): Cc1ccc(OC(=O)COc2ccccc2)c(-n2nc3ccccc3n2)c1
InChIKey: VYFRUDKQXIKUQN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.39, ALogP 3.71, HBA 6, HBD 0, PSA 66.24, QED 0.4
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)cc1
InChIKey: OQJPLXAHPKDJID-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.52, ALogP 4.68, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(=O)n(C)s2)cc1
InChIKey: ANBHGBQJYFEVSD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 249.29, ALogP 1.4, HBA 5, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccccc1
InChIKey: KNZWBHGWTXXRTB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.32, ALogP 1.86, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): NCCSCCc1ccccc1
InChIKey: XTJWHAGJSCTAFW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 181.3, ALogP 1.92, HBA 2, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): COCCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1
InChIKey: ATZWZUMLSKQWHU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.39, ALogP 4.5, HBA 7, HBD 0, PSA 69.9, QED 0.25
Compound (SMILES): O=C(CSCC(=O)N1CCCCC1)OCC(=O)c1c[nH]c2ccccc12
InChIKey: KKEYXYBFPQZMSH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.46, ALogP 2.64, HBA 5, HBD 1, PSA 79.47, QED 0.6
Compound (SMILES): Nc1ccccc1C#CC(=O)c1ccccc1
InChIKey: XHHRZTKNLFQIHL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.26, ALogP 2.5, HBA 2, HBD 1, PSA 43.09, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: ONSVDTZWFKUWJX-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 348.31, ALogP 1.76, HBA 7, HBD 1, PSA 117, QED 0.5
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1
InChIKey: OQMAZSGMQHMZGS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.53, ALogP 3.95, HBA 8, HBD 1, PSA 93.1, QED 0.49
Compound (SMILES): Cc1cccc(OCCn2c(-c3ccco3)nc3ccccc32)c1
InChIKey: BBPWBMDFUSQAJR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.38, ALogP 4.68, HBA 4, HBD 0, PSA 40.19, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: SEBZYCZOQDPQHF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.72, ALogP 5.26, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)N[C@H](c1ccc(C(=O)O)cc1)c1cccn1-2
InChIKey: LYIUGKBSPWTUGL-GOSISDBHSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 304.35, ALogP 4, HBA 3, HBD 2, PSA 54.26, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1
InChIKey: VBMCYDZKDXAJQL-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 384.48, ALogP 3.5, HBA 5, HBD 1, PSA 76.46, QED 0.88
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCCN(Cc4ccccc4)CC3)nc(C)nc21
InChIKey: FSKYLXTZVRCCNL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.59, ALogP 5.06, HBA 6, HBD 0, PSA 50.08, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 18818.1 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-]
InChIKey: SVCBSPWTFVYCOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.51, ALogP 4.34, HBA 6, HBD 3, PSA 113.37, QED 0.31
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1.Cl
InChIKey: GPXFPBYHEAXTFC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.48, ALogP 3.18, HBA 7, HBD 1, PSA 64.05, QED 0.77
Compound (SMILES): COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)c1OC
InChIKey: VMICWTBYGBKWJX-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 495.65, ALogP 5.85, HBA 8, HBD 0, PSA 64.02, QED 0.3
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: OBLVETBTEXMBBF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.75, ALogP 4.38, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2
InChIKey: HPDDYDMQLYNVFY-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 393.93, ALogP 3.4, HBA 6, HBD 2, PSA 82.74, QED 0.6
Compound (SMILES): Cc1ccc(OCCn2cc(/C=C(\C#N)C(=O)NCC3CCCO3)c3ccccc32)cc1
InChIKey: IYXRHEHXXNXCKI-HMMYKYKNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.52, ALogP 4.23, HBA 5, HBD 1, PSA 76.28, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=S)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIKey: JMWYNZLUZZSLNI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 451.6, ALogP 3.49, HBA 6, HBD 2, PSA 71.42, QED 0.49
Compound (SMILES): NC(=NOC(=O)c1ccccc1Cl)c1ncc([N+](=O)[O-])s1
InChIKey: UKCYXJSMXMIPPN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.72, ALogP 2.18, HBA 7, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl
InChIKey: CJLLKQRMMUVQNY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.77, ALogP 2.37, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: AUMDZCDSOOMCMI-QMSDLRSDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 842.01, ALogP -0.5, HBA 11, HBD 12, PSA 320.19, QED 0.06
Compound (SMILES): CCc1nc2ccc(C(=O)O)cc2nc1CC
InChIKey: PPDTZYUTKIMTJM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 230.27, ALogP 2.45, HBA 3, HBD 1, PSA 63.08, QED 0.88
Compound (SMILES): COCCn1c(-c2ccccc2)cnc1SCC(=O)Nc1cccc2ccccc12
InChIKey: KTYIINQSXNULDR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.53, ALogP 5.08, HBA 5, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(Cl)c5c(nc4c3)CCCC5)CC2)cc1
InChIKey: DFUYCMWQSFDJKS-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.96, ALogP 4.74, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: CKVMWRXMHJHOBH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.3, ALogP -0.58, HBA 8, HBD 0, PSA 87.4, QED 0.71
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1Nc1nc2ccccc2o1
InChIKey: DSBKIFSNXSTBFJ-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 352.31, ALogP 4.62, HBA 5, HBD 1, PSA 56.52, QED 0.66
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1
InChIKey: GXHANYWIDKNDGN-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 383.43, ALogP 2.44, HBA 7, HBD 1, PSA 90.29, QED 0.4
Compound (SMILES): CN1CCc2cc3c(cc2[C@@H]1[C@@H]1C(=O)Oc2c1ccc1c2OCO1)OCO3
InChIKey: WOVXPYHYEFOEAW-IAGOWNOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.36, ALogP 2.38, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1cccc(C(=O)O)c1.Cl
InChIKey: SHROGHUNNDIIJD-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 336.35, ALogP 3.85, HBA 5, HBD 2, PSA 88.52, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2
InChIKey: FOLFKQXOHAIUBH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 296.37, ALogP 4.22, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1cc(Cl)c(CC(=O)c2c[nH]c3ccccc23)cc1OC
InChIKey: ODTNOZBHVIUBQB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.78, ALogP 4.26, HBA 3, HBD 1, PSA 51.32, QED 0.71
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(Cl)cc1
InChIKey: BGJYICFWALJLBY-LFIBNONCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.76, ALogP 4.15, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CCCOC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1.Cl
InChIKey: VTHAGHFJGAJMLP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 426.51, ALogP 2.45, HBA 6, HBD 1, PSA 79.31, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccco1
InChIKey: RNEQFYNYAJUDCU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.37, ALogP 3.5, HBA 5, HBD 1, PSA 60.06, QED 0.8
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc(Br)o2)no1
InChIKey: QLLJJRSZQXRNKB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): O=C(CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: RLKHLJOQEKRCCU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.49, ALogP 5.34, HBA 5, HBD 2, PSA 76.24, QED 0.39
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YEBDJLBBLPQTKQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.53, ALogP 2.38, HBA 7, HBD 1, PSA 105.67, QED 0.53
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CSC3)cc1
InChIKey: SOBDWVFMGUCUET-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.46, ALogP 4.24, HBA 5, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1C
InChIKey: QHQCKYHOQZYONK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.46, ALogP 2.55, HBA 9, HBD 1, PSA 99, QED 0.51
Compound (SMILES): COc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: HSVLSGPNFMVFOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.33, ALogP 2.95, HBA 5, HBD 0, PSA 53.99, QED 0.77
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3ncn(-c4ccccc4)n3)n2)cc1
InChIKey: ADAMSUNAJBIMOO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.52, ALogP 4.43, HBA 7, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1
InChIKey: WEHAXAPONKAUAO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.87, ALogP 5.38, HBA 6, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)c(Br)c3n2)cc1
InChIKey: CQUNVMXZTMADJP-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 559.26, ALogP 6.46, HBA 5, HBD 1, PSA 68.52, QED 0.29
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N3CCCCCC3)cc(C)nc12
InChIKey: IXHRPSIJGXCIOH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.47, ALogP 4.4, HBA 5, HBD 0, PSA 42.66, QED 0.7
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)c(F)c1
InChIKey: QATJTGDMWFQPQZ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.81, ALogP 3.38, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)cc1C
InChIKey: LBJWZYUUHUKGJB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11955 nM (pChEMBL 4.921999931335449)
Descriptors: MW 454.93, ALogP 2.17, HBA 6, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1OC
InChIKey: XSDCKVSJIPPTLU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.38, ALogP 3.45, HBA 8, HBD 0, PSA 85.07, QED 0.62
Compound (SMILES): Cl.c1csc(CNc2ccc3c(c2)OCCO3)c1
InChIKey: AUFMGHUXUMDYEE-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 247.32, ALogP 3.13, HBA 4, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): c1ccc(-c2cnn3c(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: OYTRAIYXPUVZNX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.41, ALogP 5.13, HBA 4, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/C=C2\C(=O)N(C)C(=O)C(C#N)=C2C)cc1
InChIKey: DGYUFNSBPXAOJB-ATVHPVEESA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 32662 nM (pChEMBL 4.489999771118164)
Descriptors: MW 402.48, ALogP 1.85, HBA 6, HBD 1, PSA 110.58, QED 0.57
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(Cl)cc2)c1Cl
InChIKey: WYWWNEKHUPOBTJ-FMIVXFBMSA-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 361.23, ALogP 3.7, HBA 4, HBD 1, PSA 70.71, QED 0.5
Compound (SMILES): CCOc1ccc(-c2nc(CN(Cc3ccccc3)C[C@@H]3CCC(=O)N3)c(C)o2)cc1
InChIKey: TXJZLKJSHRENRC-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.53, ALogP 4.33, HBA 5, HBD 1, PSA 67.6, QED 0.56
Compound (SMILES): CCc1sc(NC(=O)COC)nc1-c1ccccc1
InChIKey: MHPMZNKSCNJFHV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.36, ALogP 2.96, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3)c2n1
InChIKey: IXWWCFNPCYOVOT-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O
InChIKey: WFPANMVZXCWYIG-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 254.24, ALogP 2.57, HBA 4, HBD 0, PSA 64.35, QED 0.63
Compound (SMILES): COc1ccc(C2C(Oc3ccccc3)C(=O)N2c2cc(C)ccc2C)cc1OC
InChIKey: FJBMCTBJPTYACH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.48, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(-c2cccs2)on1
InChIKey: QQWUTNDGCXATDW-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 316.41, ALogP 4.38, HBA 5, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: ZSELRZSGXAOTPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-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 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O
InChIKey: CWFNMDSZRBSJPP-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.55, ALogP 0.9, HBA 8, HBD 2, PSA 108.9, QED 0.47
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: HMCAXPDVRANCOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.34, ALogP 3.78, HBA 6, HBD 3, PSA 109.1, QED 0.2