lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCN1CCc2ccccc21
InChIKey: QDQAXSGZAIUCQW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 191.23, ALogP 1.52, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(OC)cc2)CC1.Cl
InChIKey: LGCVGTBSFLMVTJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.61, ALogP 3.76, HBA 9, HBD 0, PSA 77.77, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)Nc2cccc(Cl)c2C)c1C
InChIKey: JVYKKCTULUTJKS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.96, ALogP 6.02, HBA 4, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCOCC1
InChIKey: HZTLXVNEBJZNBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.4, ALogP 3.63, HBA 6, HBD 0, PSA 71.52, QED 0.69
Compound (SMILES): CCc1cccc(NC(=O)CSCc2cc(O)[nH]n2)c1
InChIKey: UKOPIFJEAUDSBU-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 = 3368 nM (pChEMBL 5.46999979019165)
Descriptors: MW 291.38, ALogP 2.55, HBA 4, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
InChIKey: DNQOSKRAMOGPAW-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 370.79, ALogP 4.45, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(N2CCCCC2)cc1
InChIKey: WDVCZWBFCRAQKN-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 256.3, ALogP 2.11, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2oc3ccccc3c2n1
InChIKey: FBGRTVMOJNNXSR-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 392.89, ALogP 4.66, HBA 5, HBD 0, PSA 45.4, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)COc2cccnc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIKey: YHBKCJIDUKUBEN-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 434.47, ALogP 2.49, HBA 7, HBD 1, PSA 131.74, QED 0.52
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])Nc1ccccc1Oc1ccccc1
InChIKey: ADTUHYKLZVMHOT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.42, ALogP 3.84, HBA 4, HBD 1, PSA 65.27, QED 0.42
Compound (SMILES): CCCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1
InChIKey: XAOUZHPXAKVFQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.52, ALogP 4.73, HBA 3, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)o1
InChIKey: FFTUNSBESKAIBH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.37, ALogP 3.47, HBA 3, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): CC(C)c1nc(NCCO)c(C#N)c2c1CCCC2
InChIKey: RSCDFKMVAOTJTD-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 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 259.35, ALogP 2.36, HBA 4, HBD 2, PSA 68.94, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NS(C)(=O)=O)sc2c1CCC(C)C2
InChIKey: JYCBBNZKFZJOHB-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 317.43, ALogP 2.42, HBA 5, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCc2cccnc2)cc1
InChIKey: FNGNZUQLELCHKY-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 405.48, ALogP 4.49, HBA 6, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NC1CCCCC1
InChIKey: SQOMIRWHNPIDSF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6819 nM (pChEMBL 5.170000076293945)
Descriptors: MW 304.18, ALogP 2, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): O=C(c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O)N1CCOCC1
InChIKey: NKHLOWKQRUQANL-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 463.51, ALogP 0.94, HBA 8, HBD 1, PSA 118.5, QED 0.71
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIKey: OWSVNVZVWGZFTP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.96, ALogP 4.5, HBA 6, HBD 2, PSA 66.32, QED 0.73
Compound (SMILES): O=C(CCl)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: GZRJHDPHDCWZFA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.72, ALogP 4.28, HBA 3, HBD 1, PSA 53.82, QED 0.66
Compound (SMILES): O=C(O)C/C=C(\NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FFYOMVVNBDCIQS-BOPFTXTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.37, ALogP 3.01, HBA 5, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): Cc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DZQQVBNOEACABO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.21, ALogP 4.99, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC2CCCO2)cc1
InChIKey: SOXGIBOLZDEWNB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3263 nM (pChEMBL 5.489999771118164)
Descriptors: MW 480.97, ALogP 3.17, HBA 6, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIKey: BWEKPQUKWLNUKX-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 404.49, ALogP 2.63, HBA 6, HBD 2, PSA 104.58, QED 0.24
Compound (SMILES): COc1cccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2nc3ccccc3s2)c1OC
InChIKey: HPBRYAJZVGMKJP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.62, ALogP 6.4, HBA 7, HBD 2, PSA 93.04, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1
InChIKey: VLCJQBWXQNBBIA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.56, ALogP 3.23, HBA 9, HBD 1, PSA 123.86, QED 0.45
Compound (SMILES): COc1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccccn2)cc1OC
InChIKey: KRIJFZFIEIAJHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.86, ALogP 4.99, HBA 4, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): N#Cc1c(-c2ccco2)cc(C2CC2)nc1N
InChIKey: RBOQIRGAUHNOOI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.25, ALogP 2.67, HBA 4, HBD 1, PSA 75.84, QED 0.85
Compound (SMILES): O=c1c2c(-c3cccs3)csc2ncn1-n1cccc1
InChIKey: ABUALDWDAODOIP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.38, ALogP 3.3, HBA 6, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC
InChIKey: WWYNJERNGUHSAO-WSBLSWJJSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1
InChIKey: VIFJYVAUWYBNTN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.38, ALogP 1.84, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CCC(OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1.Cl
InChIKey: CHQFDZJMEJQEJN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 501.63, ALogP 3.58, HBA 6, HBD 1, PSA 73.32, QED 0.43
Compound (SMILES): Cc1ccc2nc3sc(C(=O)N4CCCc5ccccc54)c(N)c3cc2c1
InChIKey: NMPVSDBWSXTGCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.48, ALogP 4.93, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): CCN(CC)CC.CN1C=CC=C/C1=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: MRFSRULXWMREOI-BXTVWIJMSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.35, ALogP 1.16, HBA 5, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccccc3OC)sc21
InChIKey: NDRCUJGTMKHWMY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.38, ALogP 1.59, HBA 7, HBD 2, PSA 107.18, QED 0.7
Compound (SMILES): Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: WJGYFJYLRQXZCJ-OAHLLOKOSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 12031 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.39, ALogP 2.04, HBA 5, HBD 1, PSA 97.05, QED 0.83
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIKey: QCLFLLUSYLRALL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.58, ALogP 2.99, HBA 11, HBD 1, PSA 113.51, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1cccc(C)n1)C(c1cccnc1)N(C)C2=O
InChIKey: YZHNTCMHCNIXKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.48, ALogP 3.35, HBA 6, HBD 1, PSA 93.65, QED 0.66
Compound (SMILES): O=Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1O
InChIKey: CBEWQUISRFLKSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.24, ALogP 3.8, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2cnccc21
InChIKey: PKUROYWZWHYCHD-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.42, ALogP 3.64, HBA 4, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCc3cccs3)c(=O)c2=O)CC1
InChIKey: MAHAWAMCLJLSEV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.41, ALogP 1.23, HBA 7, HBD 1, PSA 78.95, QED 0.82
Compound (SMILES): ON=CN=C(S)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: CDVYMIMIJVKINV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.68, ALogP 2.87, HBA 3, HBD 3, PSA 69.87, QED 0.26
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccs1
InChIKey: KHIHWRMWIVRDBH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.42, ALogP 2.93, HBA 8, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1
InChIKey: BKPISNOVXQINQT-LDADJPATSA-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 342.4, ALogP 4.03, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CCOc1cc(Br)cc(/C=C2\SC(Nc3ccccc3)=NC2=O)c1O
InChIKey: DSBUFQAVAXLXMZ-DHDCSXOGSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.3, ALogP 4.64, HBA 5, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): CN(C)c1nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)nc(N(C)C)n1
InChIKey: QYUPIVBPVDMJHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.29, ALogP 2.31, HBA 9, HBD 0, PSA 89.91, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3c(n2)CCCN3C[C@H](O)CN2CCCc3nc(C)c(C)cc32)cc1
InChIKey: WTTDZBWUFFBFJV-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.61, ALogP 4.34, HBA 6, HBD 1, PSA 61.72, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1
InChIKey: XAEREYCGWABQBL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.75, ALogP 3.06, HBA 4, HBD 0, PSA 58.68, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XFUYNASYVIGKBI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.39, ALogP 2.54, HBA 6, HBD 0, PSA 103.58, QED 0.35
Compound (SMILES): CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccc1OC
InChIKey: NKYVVCIOPAEYMT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.46, ALogP 3.68, HBA 6, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccn(Cc3ccccc3)c2)cc1
InChIKey: HRFVQRBZPVWHJN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.54, ALogP 4.46, HBA 5, HBD 0, PSA 82.83, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2
InChIKey: LPTZVQOBCWXUPO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 327.41, ALogP 3.99, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C(c1ccccc1)n1ccc2ccccc21
InChIKey: DIQDUFVJZPNLJQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.26, ALogP 3.33, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): O=C(CSc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: CPGQDKPBLFZWOC-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 283.36, ALogP 3.29, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)c3ccccc3)ccc12
InChIKey: CGHUFBKHOGVMGG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.4, ALogP 4.91, HBA 4, HBD 0, PSA 56.51, QED 0.29
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: UWJQXIKVNZIRID-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.94, ALogP 4.18, HBA 6, HBD 1, PSA 101.74, QED 0.54
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1
InChIKey: IGIUFNRRFSPTOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.38, ALogP 4.56, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): CC(O)(CS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MJIOXURBVHAXRI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.85, ALogP 3.66, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1
InChIKey: AQKSZPZBPSWIIF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 995 nM (pChEMBL 6)
Descriptors: MW 329.38, ALogP 1.64, HBA 4, HBD 3, PSA 79.46, QED 0.59
Compound (SMILES): N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2
InChIKey: CEHZPXULSNRIGE-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 378.88, ALogP 4.06, HBA 4, HBD 2, PSA 90.19, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1
InChIKey: BJVSPPLJHWTYJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.55, ALogP 4.03, HBA 7, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCc4ccccc43)nc2s1
InChIKey: FXCQPEUOMIQMLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.57, ALogP 4.48, HBA 7, HBD 0, PSA 68.34, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2
InChIKey: FHUIDUXZHWZMJE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.46, ALogP 3.03, HBA 8, HBD 1, PSA 99, QED 0.66
Compound (SMILES): COCC1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)CC1
InChIKey: AVXGHKWEEAVFKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92465 nM (pChEMBL 4.033999919891357)
Descriptors: MW 413.56, ALogP 5.22, HBA 5, HBD 0, PSA 30.29, QED 0.56
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccco1
InChIKey: WHAMGDJGAMPYQD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.37, ALogP 2.6, HBA 6, HBD 1, PSA 72.36, QED 0.8
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(COc2ccccc2Br)cc1
InChIKey: OASQUDXEWKAUHT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 390.28, ALogP 3.94, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)c(OC)c1
InChIKey: ASAOFYDUIVILKP-MDWZMJQESA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  34300 nM (pChEMBL 4.465000152587891)
Descriptors: MW 372.4, ALogP 2.44, HBA 6, HBD 1, PSA 81.01, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N=S(c2ccccc2)C(C)C)cc1
InChIKey: DWNRUURVBUPQSB-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.47, ALogP 3.95, HBA 2, HBD 0, PSA 46.5, QED 0.86
Compound (SMILES): CCc1ccc(NSc2ccccc2[N+](=O)[O-])cc1
InChIKey: RZIIORXFDXNEFW-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 274.35, ALogP 4.28, HBA 4, HBD 1, PSA 55.17, QED 0.5
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(C)c(Cl)c1
InChIKey: GHVNLWJHYZBHBO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.03, ALogP 6.09, HBA 7, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): Cc1csc(C(C#N)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: VKFYQHDZXXNDLE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.48, ALogP 2.73, HBA 6, HBD 0, PSA 91.13, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIKey: CJDSNIJFDNXKRA-FPYGCLRLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.27, ALogP 4.26, HBA 4, HBD 0, PSA 66.69, QED 0.43
Compound (SMILES): Cc1nccc(-c2ccc3c(c2)OCO3)n1
InChIKey: VDVQZCVGMOLQIG-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 214.22, ALogP 2.18, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): N#C/C(=C(/O)c1cccs1)c1nc2ccccc2[nH]1
InChIKey: UTRZHMFUMRUTCN-LCYFTJDESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.31, ALogP 3.57, HBA 4, HBD 2, PSA 72.7, QED 0.55
Compound (SMILES): CCC1(C(=O)OC)CCc2c(cc(OC)c3ccccc23)C1=O
InChIKey: GPAKVOABOXYPEQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.37, ALogP 3.55, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3c2=O)c(OC)c1
InChIKey: IWPXAEQBCCKSQK-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.52, ALogP 3.5, HBA 7, HBD 0, PSA 76.9, QED 0.43
Compound (SMILES): c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1
InChIKey: OFHWAPIIXDHHLK-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.36, ALogP 2.98, HBA 6, HBD 0, PSA 57.38, QED 0.79
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: VQXIIUGYEHQVIL-LICLKQGHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.32, ALogP 6.12, HBA 4, HBD 1, PSA 70.93, QED 0.34
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nccs3)C2=O)cc1
InChIKey: HDKLDDWHIQFXHF-QINSGFPZSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 417.58, ALogP 4.33, HBA 6, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): COc1cccc(Cn2cccc(NC(=O)Nc3ccccc3C)c2=O)c1
InChIKey: FTMJUPWGGXJVTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.42, ALogP 3.86, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2
InChIKey: WPNPJFFOQCOFMI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.44, ALogP 2.86, HBA 6, HBD 0, PSA 56.59, QED 0.85
Compound (SMILES): CCc1cc(C(=O)NNC(=O)CCl)sc1C
InChIKey: ORNAVESLKQKKHV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.75, ALogP 1.62, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2ccccc2)cn1
InChIKey: VJPFOXARDAFIMI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 287.34, ALogP 2.22, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: OQJDQDXEQHXDSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.69, ALogP 3.89, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cccs1
InChIKey: NGQAQXSASPSBIF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.86, ALogP 3.51, HBA 4, HBD 0, PSA 49.74, QED 0.86
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCc3ccco3)no2)cc1
InChIKey: GMUGQJUPADBXAC-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 354.41, ALogP 3.97, HBA 5, HBD 1, PSA 77.5, QED 0.63
Compound (SMILES): Fc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: CCWFGRSYZMQDGC-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 354.37, ALogP 3.5, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: BMESQLJQGBRZBE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.38, ALogP 4.34, HBA 4, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): O=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIKey: ASPSPJHQTSHUPK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.43, ALogP 4.03, HBA 5, HBD 2, PSA 82.36, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: PHLNMNRVMBDTSX-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 350.23, ALogP 5.48, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): COc1cccc(Cn2c(NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: RMGWMIMBURTBAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.45, ALogP 1.5, HBA 9, HBD 1, PSA 95.97, QED 0.52