lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CCC(=O)O)s1
InChIKey: MNPQWLRJCBDAHT-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 285.32, ALogP 1.9, HBA 5, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-HCWBYVGKSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCCC1CO
InChIKey: JQCSQSNXHWKXFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.47, ALogP 3.99, HBA 4, HBD 1, PSA 66.57, QED 0.7
Compound (SMILES): CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: XCHAICDHTMMNAR-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pathway in Fluorescent format. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 494.04, ALogP 3.14, HBA 6, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): Cn1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc21
InChIKey: XRVYVLMFVYFIAP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.51, ALogP 4.48, HBA 4, HBD 0, PSA 24.3, QED 0.52
Compound (SMILES): CSc1nc2[nH]c3c(c2c2ncnn12)CCCC3
InChIKey: PQULAJJCGUYCIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2001 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.34, ALogP 2.21, HBA 5, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: GVOPYDWCVPDXKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 310.14, ALogP 3.97, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-]
InChIKey: MPJWXRZCQFUHKT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.88, ALogP 3.21, HBA 6, HBD 2, PSA 96.74, QED 0.44
Compound (SMILES): CCOc1ccc2nc(NS(C)(=O)=O)sc2c1
InChIKey: CGPKWZNFPHIUHF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.35, ALogP 2.07, HBA 5, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)NCC1COc2ccccc2O1
InChIKey: PRINKDVMZBLMDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.38, ALogP 1.77, HBA 5, HBD 3, PSA 88.69, QED 0.78
Compound (SMILES): Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1N
InChIKey: OSTGWZQTYGWEKJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.48, ALogP 2.23, HBA 8, HBD 2, PSA 109.62, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1
InChIKey: AUJOMXQCULDSBG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.53, ALogP 3.81, HBA 6, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: BKGHYRKQWULHOV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.45, ALogP 4.75, HBA 6, HBD 1, PSA 93.12, QED 0.53
Compound (SMILES): C#CCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIKey: SYDLTBSZMHJFJB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.35, ALogP 2.69, HBA 4, HBD 1, PSA 46.5, QED 0.59
Compound (SMILES): O=S(=O)(NC1CC2CCC1C2)c1ccc(Cl)cc1
InChIKey: YBPCQWFNLIMSAP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 285.8, ALogP 2.81, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): C1=CCC(CN2CCN(C3CCCCCC3)CC2)CC1.O=C(O)C(=O)O
InChIKey: OJIVGUHEYYDAML-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.47, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O
InChIKey: FARSPBCBMWSRJD-LCYFTJDESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.42, ALogP 2.71, HBA 5, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): O=C1C2(CCCC13COC(c1ccc(O)cc1)OC3)COC(c1ccc(O)cc1)OC2
InChIKey: NLGLVEBOSFSJHD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.46, ALogP 3.61, HBA 7, HBD 2, PSA 94.45, QED 0.76
Compound (SMILES): CCCCCCOc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: PVTFJDBNPHDFLU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.37, ALogP 4.26, HBA 4, HBD 0, PSA 48.42, QED 0.41
Compound (SMILES): Brc1ccc(-c2noc(C3CCCCC3)n2)cc1
InChIKey: HVKDKLNQUZYYAJ-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 307.19, ALogP 4.55, HBA 3, HBD 0, PSA 38.92, QED 0.82
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N(CCN1CCOCC1)Cc1cc2cccc(C)c2nc1O
InChIKey: NMQDZBBZKDDNAW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 495.67, ALogP 3.91, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1ccccc1)c1ccccc1
InChIKey: MIJZKZQWQXKSPA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 239.27, ALogP 2.3, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PCHWQEUBCTXSCT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.48, ALogP 1.15, HBA 7, HBD 2, PSA 138.95, QED 0.42
Compound (SMILES): Clc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1Cl
InChIKey: NEIJVSMAWWDACY-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 326.57, ALogP 3.68, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): O=C1CC(C(=O)Nc2ccc(O)c(C(=O)O)c2)C(c2ccccc2)O1
InChIKey: NRJOESYRGDWPTI-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 341.32, ALogP 2.33, HBA 5, HBD 3, PSA 112.93, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: UDZCFFSHBAGNLD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.4, ALogP 3.16, HBA 4, HBD 2, PSA 63.58, QED 0.38
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCCC1
InChIKey: RCCJFOXFXBCCJX-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 343.46, ALogP 2.26, HBA 6, HBD 0, PSA 63.91, QED 0.8
Compound (SMILES): O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(Br)cc1.[Br-]
InChIKey: USZWZPSZKQUGLH-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.19, ALogP 3.97, HBA 2, HBD 0, PSA 25.88, QED 0.51
Compound (SMILES): CN(C)c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: ZVOIQGIKHDKGAK-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 254.33, ALogP 2.68, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1
InChIKey: BFGJLWHZJPYNTP-CSBBIQKASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.47, ALogP 2.12, HBA 5, HBD 2, PSA 114.09, QED 0.55
Compound (SMILES): Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3cccs3)S2)CC1
InChIKey: ZLNIXPAFDRURKF-GHRIWEEISA-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 369.51, ALogP 3.85, HBA 5, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(S)n2-c2ccccc2)c1
InChIKey: NFRSZRQLYCBCKE-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 298.33, ALogP 3.13, HBA 6, HBD 1, PSA 73.85, QED 0.46
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CC(C)c2ccccc2)C1
InChIKey: SINQRTJMWREXJR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.4, ALogP 2.98, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(=O)c1ccc(OC(=O)c2nc(-c3ccccc3)oc2C)cc1
InChIKey: XBKYUPANAPCUQH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.33, ALogP 4.07, HBA 5, HBD 0, PSA 69.4, QED 0.41
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12
InChIKey: AGHSRUDOCZHHSV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 449.35, ALogP 4.98, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WKHMYYHRQKSTTL-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 352.43, ALogP 5.43, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): O=C(O)c1cccc(-n2c(S)nnc2-c2cnccn2)c1
InChIKey: CKGYBILOKMZKOF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.32, ALogP 1.71, HBA 7, HBD 2, PSA 93.79, QED 0.72
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1nc2ncccn2n1
InChIKey: SMTJESATASERRK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.22, ALogP 2.93, HBA 7, HBD 1, PSA 90, QED 0.58
Compound (SMILES): Cc1ccc(C(C)C)c(OCCSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)c1
InChIKey: HAIYBSVMSGQCOC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.53, ALogP 4.83, HBA 6, HBD 1, PSA 72.28, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIKey: FSQMDVPXDUIVLZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.52, ALogP 3.06, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(-c2cccs2)o1
InChIKey: PUVWXIQSGPAYJL-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 337.47, ALogP 3.68, HBA 6, HBD 0, PSA 59.23, QED 0.8
Compound (SMILES): Cc1cc2ccccn2c1C(=O)Nc1cccc(Cl)c1
InChIKey: GDJOYUJBKHXRLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.75, ALogP 4.15, HBA 2, HBD 1, PSA 33.51, QED 0.75
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: NSZJFBAQOMTOTO-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 314.34, ALogP 3.48, HBA 4, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): OCCCNC(c1ccccc1)c1ccc(O)cc1
InChIKey: JKAGXGNWPVUXFO-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 257.33, ALogP 2.45, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN12
InChIKey: UWYRDNCOMXXPNJ-YRPNKDGESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.44, ALogP 3.8, HBA 5, HBD 0, PSA 75.81, QED 0.6
Compound (SMILES): Cc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c(C)o1
InChIKey: MBQNDFJOGOCHND-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3720 nM (pChEMBL 5.428999900817871)
Descriptors: MW 333.43, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): COc1cccc(Nc2ccccc2C(=O)O)c1
InChIKey: SSRGDXQQJKAWKX-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 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): CCC(CC)C(=O)NCCc1cc2ccc(C)cc2nc1O
InChIKey: PQDGKFJRTABJJL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.4, ALogP 3.34, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(NCCO)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: CGGZJNHYYSTIDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.11, ALogP 1.82, HBA 4, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cc2cccc3c2n1CCS3
InChIKey: MSZQBDBKPAQEEW-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 342.85, ALogP 4.33, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(C#N)c(-c4ccc5c(c4)OCO5)ccn3n2)cc1
InChIKey: UJUTVBHVGYWQBG-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 396.45, ALogP 4.96, HBA 6, HBD 0, PSA 72.44, QED 0.48
Compound (SMILES): COc1ccc2c(Sc3ccccc3)c(C(=O)NCCCN3CCCCC3)[nH]c2c1
InChIKey: SFHUOEMNRZWMKN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 423.58, ALogP 4.93, HBA 4, HBD 2, PSA 57.36, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CCOc2ccccc2)cc1
InChIKey: QGTBXPAYXVPCLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.32, ALogP 3.1, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CC(C)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: ZAPIYMJTJFCTJY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.59, ALogP 3.78, HBA 6, HBD 2, PSA 110.41, QED 0.39
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1Cl
InChIKey: PBBGWUOWFHECDC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.81, ALogP 3.22, HBA 7, HBD 1, PSA 87.61, QED 0.82
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)NCC(=O)NCC(=O)O
InChIKey: HUZDCZIRBTZJNL-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 4487.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.32, ALogP 0.82, HBA 4, HBD 3, PSA 108.64, QED 0.74
Compound (SMILES): Cc1c(N2C(=O)CSC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: BLJJTOLCAHEXMY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.41, ALogP 1.85, HBA 6, HBD 0, PSA 47.24, QED 0.79
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: JEKLRUHIAPGZEG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.39, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Clc1ccccc1CN1CCN(c2ccccc2Cl)CC1
InChIKey: USZVSAQZQNSMLG-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 321.25, ALogP 4.32, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CCCCC2C)sc2ncnc(N3CCc4ccccc4C3)c12
InChIKey: WADORZBBAWDWIC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.56, ALogP 4.58, HBA 5, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCOc1ccccc1)c1ccco1
InChIKey: YQPJDKIAAIZFPG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 3.96, HBA 5, HBD 1, PSA 69.29, QED 0.57
Compound (SMILES): N#CC(C#N)=C(C#N)c1ccc(Nc2ccccc2)cc1
InChIKey: GVIJWWXEKCBGOV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.3, ALogP 3.75, HBA 4, HBD 1, PSA 83.4, QED 0.86
Compound (SMILES): CCc1ccc(NC(=O)c2onc(C)c2Cl)cc1
InChIKey: LJIYYBNCQZTMPA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.71, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: QGTXCPHGCRGQQA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.34, ALogP 4.16, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CCOc1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: QCANXZUVZZOFHC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.34, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C/NN3CCCCC3)C2=O)cc1OC
InChIKey: NZKHRDUZSFGEPP-SQFISAMPSA-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 402.45, ALogP 1.2, HBA 7, HBD 2, PSA 100.21, QED 0.52
Compound (SMILES): CN(C)/C=C1/Sc2ccccc2C1=O
InChIKey: KBSMWUKOZQJXOO-JXMROGBWSA-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 205.28, ALogP 2.38, HBA 3, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIKey: RPWWOUQNNOYCBE-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.42, ALogP 2.53, HBA 7, HBD 1, PSA 109.16, QED 0.48
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: XLDHSLHHVQBYGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.53, ALogP 2.87, HBA 5, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): COCCCNc1nc(=O)n(-c2ccc(C)cc2)c(=O)[nH]1
InChIKey: AJNPGWXADLPRAP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 0.68, HBA 6, HBD 2, PSA 89.01, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIKey: MSUIRKGUOFIXRF-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 408.48, ALogP 2.56, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)N4CCN(c5ccccc5)CC4)cc23)c1
InChIKey: AUBPBVNHMHBUJA-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 432.55, ALogP 4.27, HBA 6, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1
InChIKey: FRHKAWLBQUZJAR-FMIVXFBMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.32, ALogP 2.11, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(C(=O)c2nn3cccnc3c2Cl)CC1
InChIKey: VNGPQEYJLZGANB-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 387.8, ALogP 2.12, HBA 5, HBD 0, PSA 70.81, QED 0.67
Compound (SMILES): CCOc1cccc(CNCCO)c1OCc1ccc(Cl)cc1.Cl
InChIKey: KFYWMOIJOFWHDL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 335.83, ALogP 3.4, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): COc1ccc(NC2CC(=O)N(C(C)C)C2=O)cc1
InChIKey: HVSXPSAJGMIJDL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.31, ALogP 1.64, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccccc1F
InChIKey: PFZNECNEAHORSV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.25, ALogP 4.43, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): CC(C)c1onc(C(=O)NCc2cccs2)c1[N+](=O)[O-]
InChIKey: WAUJNVLYTSAOPE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.32, ALogP 2.7, HBA 6, HBD 1, PSA 98.27, QED 0.68
Compound (SMILES): CCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccccc1C
InChIKey: KQCNUKKSZLAMDC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.42, ALogP 4.2, HBA 4, HBD 1, PSA 62.66, QED 0.75
Compound (SMILES): [O-]/[N+](=C\c1ccc(OC(F)F)cc1)c1ccccc1
InChIKey: HTKRTIYHUBSJSN-YVLHZVERSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.24, ALogP 3.55, HBA 2, HBD 0, PSA 35.3, QED 0.37
Compound (SMILES): CC1CN(c2nnnn2-c2ccccc2)CC(C)O1
InChIKey: WFWCVRYBUMNICH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.31, ALogP 1.28, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2cccnc2)c1
InChIKey: CCARLZYJBQFBOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 2.08, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(SC)nc(N(C)C)n1
InChIKey: XWNVIHWUNDNBSG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.42, ALogP 0.44, HBA 11, HBD 0, PSA 121.54, QED 0.21
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c(C)c1
InChIKey: KYJRGMDCAKWGPR-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 447.54, ALogP 2.86, HBA 9, HBD 2, PSA 101.66, QED 0.59
Compound (SMILES): CCOC(=O)c1cn(CC)c2ccc(Br)cc2c1=O
InChIKey: FKOMJLCCCQQWKU-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 324.17, ALogP 2.96, HBA 4, HBD 0, PSA 48.3, QED 0.82
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
InChIKey: QFJCIRLUMZQUOT-GZKNZQCBSA-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 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): COc1cc(C2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)cc(OC)c1OC
InChIKey: VJNHLBITQGJPFU-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 445.51, ALogP 3.84, HBA 7, HBD 1, PSA 96.08, QED 0.46
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2CCCCC2C)c1C
InChIKey: NLITVJJUFRKYOO-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 350.42, ALogP 2.37, HBA 5, HBD 1, PSA 88.7, QED 0.82
Compound (SMILES): Br.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1
InChIKey: GTYBDTCZVVAXJB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 469.55, ALogP 4.16, HBA 9, HBD 2, PSA 115.33, QED 0.4
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: KLHJWYMUYRHVIZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.74, ALogP 4.19, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
InChIKey: RZKVSQRQJQUEKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.4, ALogP 3.36, HBA 5, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): Cc1cc2ccccc2c(O)n1
InChIKey: QAOMZDFCQJQQQS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64