lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(O)c(OC)c2)N=C1C
InChIKey: LRXNWQQHRQQOGT-UXBLZVDNSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  20170 nM (pChEMBL 4.695000171661377)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): CCCc1cc(=O)oc2cc3occ(C)c3cc12
InChIKey: ZTTLXIGZQRLEOL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 242.27, ALogP 3.8, HBA 3, HBD 0, PSA 43.35, QED 0.64
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccco1
InChIKey: WQQYCITXQBFPTH-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.44, ALogP 4.03, HBA 6, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): O=C(CSc1ccc(-c2cccs2)nn1)c1cccs1
InChIKey: BUEYTYZOCKWHHR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2276 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.45, ALogP 4.24, HBA 6, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CCCc1cc(O)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: MLBQVOKDBYZRAQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 267.33, ALogP 3.36, HBA 4, HBD 1, PSA 50.42, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)/C(=C/c1ccco1)c1ccccc1
InChIKey: VYXHAUOSETXWSN-CAPFRKAQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.39, ALogP 4.18, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): COc1ccc(-c2c(Sc3cccc(C(F)(F)F)c3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: KDMSACVVPBXINL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 462.51, ALogP 7.42, HBA 4, HBD 0, PSA 41.52, QED 0.29
Compound (SMILES): Cc1cnc(NC(=O)CCCc2nc3ccccc3s2)s1
InChIKey: MWYJTJSJYKOZSD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.44, ALogP 4.02, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1cccnc1
InChIKey: NIQVHLFWMULEPC-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 326.4, ALogP 4.49, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIKey: NRVYOMDZKFIHNC-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 488.55, ALogP 2.55, HBA 9, HBD 2, PSA 116.76, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21
InChIKey: UDHYAXRFPGGNHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.55, ALogP 3.37, HBA 6, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(N)c3)nc2c1
InChIKey: XKDJQTPRYYOATP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.28, ALogP 2.82, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: DLKXNPCFUREEPP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 490.51, ALogP 5.11, HBA 6, HBD 1, PSA 88.33, QED 0.38
Compound (SMILES): COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c1
InChIKey: VJLWMFCCVNKCMR-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 412.5, ALogP 4.24, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: BFVNAFCRUSVXRA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.36, ALogP 3.05, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCCN4CCOCC4)oc3nc2c1
InChIKey: QKCZDXVCUUNDJT-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.42, ALogP 2.44, HBA 6, HBD 1, PSA 76.83, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: ZOJWCPUTTBGCDW-ZHACJKMWSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 262.31, ALogP 3.77, HBA 2, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)c1
InChIKey: XHCYOXYTVCQWBK-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 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: PLHJCQICLZZWLN-MDDLVQQVSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.38, ALogP 1.96, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc2c(c1)OCCO2
InChIKey: WRZAHOLHCLGZJH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.93, HBA 7, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ICEKYCFEJRZFJO-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 = 19480 nM (pChEMBL 4.710000038146973)
Descriptors: MW 301.71, ALogP 1.81, HBA 6, HBD 0, PSA 95.1, QED 0.64
Compound (SMILES): CN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(Cl)cc1
InChIKey: HBTUQKNEHKJUCA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.95, ALogP 4.28, HBA 6, HBD 0, PSA 65.46, QED 0.45
Compound (SMILES): Cc1ccc(Cn2ncc3c(N4CCN(Cc5ccc(Cl)cc5)CC4)ncnc32)cc1
InChIKey: APNRYKWFRXKNKR-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85421 nM (pChEMBL 4.067999839782715)
Descriptors: MW 432.96, ALogP 4.16, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)Sc2ccc3sccc3c21.[I-]
InChIKey: DBDXRHKHWWJLOR-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.57, ALogP 6.12, HBA 3, HBD 0, PSA 7.12, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccco3)on2)c(OC)cc1Cl
InChIKey: CWMTUEXMOZWHSH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.74, ALogP 3.86, HBA 6, HBD 1, PSA 86.73, QED 0.75
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2s1
InChIKey: HWZRUJCLQLSMAX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 332.45, ALogP 4.02, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: FXTAYCDVJNAKHY-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 10931 nM (pChEMBL 4.960000038146973)
Descriptors: MW 642.68, ALogP 6.29, HBA 7, HBD 2, PSA 110.59, QED 0.22
Compound (SMILES): Cn1cccc1C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: ZDEYOVCHFKOCAS-UHFFFAOYSA-N
Target: Vacuolar aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P14904
Assay: PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically LAP4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1873, AID1908, AID2023, AID2271, AID2621, AID2745, AID2757]
Measurement: EC50  79640 nM (pChEMBL 4.098999977111816)
Descriptors: MW 284.34, ALogP 2.8, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCCCCC3)cc12
InChIKey: FXLOSLWGRXYIGX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.45, ALogP 4.55, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(F)c3)sc2n1
InChIKey: IBQOHGWFALSCHS-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 331.37, ALogP 2.85, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3n2)CC1
InChIKey: JTDITLZRBXKAEL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.57, ALogP 3.88, HBA 6, HBD 1, PSA 66.93, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)N2C(=C(C#N)[C@@H]1c1ccc(C(=O)OC)cc1)SC[C@@]2(O)C(C)(C)C
InChIKey: LBIQUSKUSUEYSU-YADARESESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.56, ALogP 3.93, HBA 8, HBD 1, PSA 99.86, QED 0.68
Compound (SMILES): CN1CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2C1=O
InChIKey: TVABQIVFBGKXRG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.42, ALogP 1.81, HBA 4, HBD 1, PSA 72.96, QED 0.9
Compound (SMILES): Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1
InChIKey: SFRJKPJFXZQVIA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 278.33, ALogP 2.57, HBA 4, HBD 3, PSA 92.42, QED 0.59
Compound (SMILES): CCCCc1cc(O)c(CCCC)c(O)c1
InChIKey: VUBZUQZZZGGPNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 222.33, ALogP 3.78, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: QDPVAKMAFHOZNR-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 350.42, ALogP 3.53, HBA 3, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1C
InChIKey: QVVWRKPNVWEIEZ-XDHOZWIPSA-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 486.58, ALogP 2.4, HBA 7, HBD 1, PSA 123.72, QED 0.36
Compound (SMILES): O=Nc1ccc(NOC(=O)c2ccccc2)cc1
InChIKey: JDYAFHQNENWHAB-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 242.23, ALogP 3.27, HBA 5, HBD 1, PSA 67.76, QED 0.66
Compound (SMILES): CCOc1ccc(/C=C/C2=NNC(=O)CC2)cc1
InChIKey: GOELFBPBOGNXBV-ZZXKWVIFSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 244.29, ALogP 2.36, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)C(=O)NC1=S
InChIKey: XSOJBIBLQOOXEN-MHWRWJLKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.45, ALogP 2.3, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12
InChIKey: NVLQUUVHMANLFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.4, ALogP 2.97, HBA 6, HBD 1, PSA 90.54, QED 0.53
Compound (SMILES): O=C1c2ccccc2N2C(=O)c3ccccc3C2N1Cc1ccco1
InChIKey: WFTBGSSAHGXLJD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.34, ALogP 3.59, HBA 3, HBD 0, PSA 53.76, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: BUESECBBBYRGKQ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.38, ALogP 3.35, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1
InChIKey: NYYDIRAMLLWGJX-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 513.58, ALogP 5.26, HBA 7, HBD 2, PSA 127.08, QED 0.32
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1.Cl
InChIKey: DJXFAHYVAIIBJT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 15248 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1S(=O)(=O)N(C)C
InChIKey: DHHSTKVDKKUOTI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Assay of luciferase inhibitors in dose Measured in Biochemical System Using Plate Reader - 2078-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488894]
Measurement: AC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.43, ALogP 2.6, HBA 5, HBD 1, PSA 96.69, QED 0.7
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: XDOKLSJPKKDTBH-DHDCSXOGSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.46, ALogP 3.63, HBA 5, HBD 1, PSA 45.47, QED 0.67
Compound (SMILES): CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2nc1O
InChIKey: NFTSIGQBJYZZLX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.63, ALogP 2.7, HBA 10, HBD 1, PSA 101.66, QED 0.45
Compound (SMILES): CCNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: VGSXOJZTGNGMSP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.34, ALogP 2.79, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc1OC
InChIKey: SBDXCGCSNNINLK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 4.71, HBA 6, HBD 2, PSA 93.82, QED 0.47
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccc(Cl)c2)no1
InChIKey: JFZSPOLGILAGQH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 264.71, ALogP 3.7, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): O=C(CCl)N1c2ccccc2OCC1c1ccccc1
InChIKey: KLWBVYWJBXUVGG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.75, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3
InChIKey: PUOFENAWFXNNIH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67530 nM (pChEMBL 4.171000003814697)
Descriptors: MW 303.41, ALogP 2.78, HBA 6, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): CCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RAYNTYDCGPEYPU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15300 nM (pChEMBL 4.815000057220459)
Descriptors: MW 410.52, ALogP 1.56, HBA 8, HBD 0, PSA 68.3, QED 0.62
Compound (SMILES): CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1
InChIKey: WCVMRVWKGVDBJB-JKSUJKDBSA-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 319.37, ALogP 2.02, HBA 6, HBD 1, PSA 113.77, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCN(C)C.Cl
InChIKey: MIIAQDZFMXTTBU-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 468.6, ALogP 3.91, HBA 8, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): COc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: QOHFCXUMUBYCMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.1, ALogP 2.55, HBA 4, HBD 0, PSA 44.12, QED 0.84
Compound (SMILES): CC(C(=O)NCc1ccc2c(c1)OCO2)N1c2cccc3cccc(c23)S1(=O)=O
InChIKey: VKLHDPLLVWGAIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.45, ALogP 2.78, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: CSOPNPSCICYWKO-DTQAZKPQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.37, ALogP 3.99, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
InChIKey: DHEVDMHYABXIBV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 408.53, ALogP 4, HBA 6, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2c(C)n(-c3ccc(C)cc3)c(C)c2ccc1=O
InChIKey: ZWXHZDQAMSQSBG-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 335.4, ALogP 4.09, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1c1ccccc1
InChIKey: QMGOQBMPMWYBNH-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 8029 nM (pChEMBL 5.090000152587891)
Descriptors: MW 413.42, ALogP 3.66, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: HSCWGSTVJAMWGR-KORDQABASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.51, ALogP 3.59, HBA 6, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): CCOC(=O)c1c(C(C)(C)C)oc2ccc(O)cc12
InChIKey: BRCITODEJQWUIL-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.31, ALogP 3.61, HBA 4, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccc(OC)c1
InChIKey: XEFIJHMTCVALFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 3.87, HBA 5, HBD 1, PSA 77.77, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccn1
InChIKey: XOPHQUWQRVLDOP-VOTSOKGWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): Oc1ccc2ccccc2c1C1Nc2cccc3cccc(c23)N1
InChIKey: CZHAUERRAMVUGM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  41650 nM (pChEMBL 4.380000114440918)
Descriptors: MW 312.37, ALogP 5.23, HBA 3, HBD 3, PSA 44.29, QED 0.45
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIKey: CVNFAHUWZOMTIY-ANYBSYGZSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 544.7, ALogP 4.87, HBA 5, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: ONLMRIYNWGCRLQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5970 nM (pChEMBL 5.223999977111816)
Descriptors: MW 441.24, ALogP 4.83, HBA 5, HBD 1, PSA 98.54, QED 0.26
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)o1
InChIKey: JRDRKASSSVWRMS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.36, ALogP 3.81, HBA 7, HBD 1, PSA 73.82, QED 0.61
Compound (SMILES): Cl.N=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: GGGOBZPWLHTKME-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 407.9, ALogP 4.06, HBA 5, HBD 2, PSA 63.17, QED 0.48
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1N
InChIKey: RBSGNWXMWYXCGC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.23, ALogP 1.55, HBA 4, HBD 2, PSA 77.34, QED 0.75
Compound (SMILES): CCCNC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12
InChIKey: PTHVISQSPZKEPV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.46, ALogP 3.31, HBA 7, HBD 2, PSA 104.29, QED 0.51
Compound (SMILES): N#Cc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: HAPUJLSUPIOQMA-KTKRTIGZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91170 nM (pChEMBL 4.039999961853027)
Descriptors: MW 295.35, ALogP 4.71, HBA 2, HBD 1, PSA 52.47, QED 0.58
Compound (SMILES): CCC1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1
InChIKey: ZNEVIDKDZYOZIM-KMUHKHSISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.34, ALogP 4.73, HBA 3, HBD 0, PSA 43.35, QED 0.76
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])o2)C(=O)N1
InChIKey: JGFJRCLVHKIQML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.7, ALogP 2.26, HBA 6, HBD 2, PSA 131.55, QED 0.37
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1C
InChIKey: FTDSHILEEPWHMK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.5, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): O=C1C=C(c2ccccc2)C(=O)N1Nc1ccccc1
InChIKey: SLDRBJYQYWWNTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.28, ALogP 2.47, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: VYTUMEJQBJRYBJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.39, ALogP 3.78, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccccc2)o1
InChIKey: SZGZLAHRMIFTES-SFHVURJKSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 443.53, ALogP 3.85, HBA 7, HBD 1, PSA 111.39, QED 0.59
Compound (SMILES): COc1cccc(C2=CC(c3ccccc3)n3nnnc3N2)c1
InChIKey: JPWWJKWPUXQNAG-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.34, ALogP 2.74, HBA 6, HBD 1, PSA 64.86, QED 0.81
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2cccs2)no1
InChIKey: IIXWBMIYCIZVFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.39, ALogP 3.73, HBA 7, HBD 1, PSA 96.78, QED 0.7
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Br)cc1
InChIKey: RCXZTYORGXAGQA-KAMYIIQDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.22, ALogP 3.94, HBA 4, HBD 0, PSA 49.4, QED 0.78
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1
InChIKey: PSBGZWFDRJNMOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.31, ALogP 3.48, HBA 4, HBD 0, PSA 76.59, QED 0.64
Compound (SMILES): C=CCN1C=CC(=C/C=C(/C#N)C(=O)OCC)C=C1
InChIKey: YBLJJUJKZAXDPG-NSIKDUERSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.3, ALogP 2.45, HBA 4, HBD 0, PSA 53.33, QED 0.33
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)C1c1ccco1
InChIKey: QNXXEZXOPRSURT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1
InChIKey: ICDCQPCOQOOGEQ-GHRIWEEISA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3s2)cc1
InChIKey: ZLYYLYIZXHSKBL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.34, ALogP 3.94, HBA 3, HBD 0, PSA 26.3, QED 0.7
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1ccccn1
InChIKey: GENAWVOEGWVITF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 385.53, ALogP 4.01, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccccn1
InChIKey: MXTZEBYRSNYSME-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.41, ALogP 4.03, HBA 4, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccccc2Cl)cc1C
InChIKey: JAHJQXFXKSVBML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.82, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.8