lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: GKNXJUJJBXPUBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 452.92, ALogP 2.46, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: IWNUVVDFGSDHGN-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of PMM2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1/N=C1\C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: RYRJMJWTFAZUTK-FCDQGJHFSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 452.51, ALogP 3.82, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): COc1cc(NCCCCCCN)c2ncccc2c1OC
InChIKey: DWYYPHBWAAFIRH-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  56674 nM (pChEMBL 4.247000217437744)
Descriptors: MW 303.41, ALogP 3.18, HBA 5, HBD 2, PSA 69.4, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-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  16288 nM (pChEMBL 4.788000106811523)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2370]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: WOTJDNIZCHQGLT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) using SNC-80 by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 553.46, ALogP 2.75, HBA 8, HBD 1, PSA 84.11, QED 0.34
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-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 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-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 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): c1ccc(-c2cc(NCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: SGXGHCIPPADGCD-UHFFFAOYSA-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 = 10892 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.46, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Oc1nc(N2CCOCC2)cc2ccccc12
InChIKey: ZNPFINJPPZRGJT-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69555 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 230.27, ALogP 1.78, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-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 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3015 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-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 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  19660 nM (pChEMBL 4.705999851226807)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  21300 nM (pChEMBL 4.671999931335449)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8404 nM (pChEMBL 5.079999923706055)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  28182.21 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2685 nM (pChEMBL 5.570000171661377)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: LSUZOGXBHPUJJO-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71474 nM (pChEMBL 4.145999908447266)
Descriptors: MW 329.31, ALogP 1.96, HBA 6, HBD 2, PSA 94.09, QED 0.83
Compound (SMILES): COc1ccc(OC)c(N2C(=O)/C(=C/NCCN3CCNCC3)C(=O)NC2=S)c1
InChIKey: LNALEUPPICYLPS-WYMLVPIESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71514 nM (pChEMBL 4.145999908447266)
Descriptors: MW 419.51, ALogP -0.17, HBA 8, HBD 3, PSA 95.17, QED 0.24
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71535 nM (pChEMBL 4.144999980926514)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: LSUZOGXBHPUJJO-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71474 nM (pChEMBL 4.145999908447266)
Descriptors: MW 329.31, ALogP 1.96, HBA 6, HBD 2, PSA 94.09, QED 0.83
Compound (SMILES): COc1ccc(OC)c(N2C(=O)/C(=C/NCCN3CCNCC3)C(=O)NC2=S)c1
InChIKey: LNALEUPPICYLPS-WYMLVPIESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71514 nM (pChEMBL 4.145999908447266)
Descriptors: MW 419.51, ALogP -0.17, HBA 8, HBD 3, PSA 95.17, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71535 nM (pChEMBL 4.144999980926514)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2cccc(Cl)c2)o1
InChIKey: CYFPIQWPQVLLMU-AWEZNQCLSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.91, ALogP 5.09, HBA 6, HBD 0, PSA 68.46, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: GYJXDHAIWNOCEU-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 430.42, ALogP 3.62, HBA 7, HBD 1, PSA 107.73, QED 0.47
Compound (SMILES): Cc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])c([N+](=O)[O-])n1
InChIKey: SRMKDJZNONOOJY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.29, ALogP 2.37, HBA 8, HBD 0, PSA 130.52, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)c1C
InChIKey: LWEFELAOVGEFJQ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 11965 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.6, ALogP 4.09, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1OC
InChIKey: MKOORXPVDYYVNO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.44, ALogP 3.37, HBA 4, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): CC(C)CN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C1=O
InChIKey: LWBOKXHGIIEHGQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 394.38, ALogP 1.01, HBA 5, HBD 3, PSA 121.6, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: FNVZNDYEFYMASV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1ccc(CNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: JHTZQBULGUQJKZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  10700 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 371.46, ALogP 2.55, HBA 5, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): c1ccc(-c2nnc(CN3CCC4(CC3)OCCO4)o2)cc1
InChIKey: HMVAPOLUUPTQDQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 2.08, HBA 6, HBD 0, PSA 60.62, QED 0.86
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccccc1
InChIKey: DDKRVVXAGHPUDO-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 309.37, ALogP 1.99, HBA 5, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): CCOC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: PKFIQXJXXKWFOJ-WKULSOCRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784]
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 535.03, ALogP 5.91, HBA 8, HBD 2, PSA 101.91, QED 0.15
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1.CS(=O)(=O)O
InChIKey: GJANYQFETOVQHN-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): 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 > 35857 nM (pChEMBL 4.445000171661377)
Descriptors: MW 421.52, ALogP 5.29, HBA 5, HBD 2, PSA 80.32, QED 0.4
Compound (SMILES): CC(C)CCN1CC2CCC(NC(=O)c3cc(Cl)cc(Cl)c3)C2C1
InChIKey: LUMJFYQEUQLNSP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 369.34, ALogP 4.48, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccs2)cc1N=Nc1ccccc1[N+](=O)[O-]
InChIKey: JJVRPICUGFLOHL-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.43, ALogP 3.85, HBA 9, HBD 2, PSA 152.94, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: QQKFKBJKMBJTBQ-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 495.65, ALogP 3.81, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): CC(=O)NC(C)c1cc(Cl)c2ccccc2c1O
InChIKey: CONDPEQCANMNJP-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.72, ALogP 3.4, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1cccc(Br)c1
InChIKey: XFPPPIAXLDQSCZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.29, ALogP 3.26, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): Oc1ccc2ccc3cccc[n+]3c2c1.[I-]
InChIKey: UGIBZWZNJQQVFP-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 9255 nM (pChEMBL 5.033999919891357)
Descriptors: MW 196.23, ALogP 2.28, HBA 1, HBD 1, PSA 24.33, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: HFZZRKCCBDENOM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 537.46, ALogP 3.05, HBA 7, HBD 1, PSA 74.88, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)CCC(C(=O)N3CCC(C(N)=O)CC3)C2c2ccc(F)cc2)cc1
InChIKey: VYDAEZRARBZIHC-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.51, ALogP 3.04, HBA 4, HBD 1, PSA 92.94, QED 0.75
Compound (SMILES): CN(C)C(CNC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: UZYWUDBJEZPKHL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
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 OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 327.38, ALogP 2.56, HBA 4, HBD 1, PSA 75.48, QED 0.63
Compound (SMILES): COc1cc(F)ccc1Oc1c(Cl)cnn(-c2ccc(C)cc2)c1=O
InChIKey: RWSNGSWAGKETFU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 360.77, ALogP 4.13, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): COc1ccccc1-c1sc2ccccc2c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: YMSXBMKZFMDQFV-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  18900 nM (pChEMBL 4.723999977111816)
Descriptors: MW 443.61, ALogP 7.11, HBA 4, HBD 0, PSA 21.7, QED 0.3
Compound (SMILES): CC(C)c1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccncc2)cc1
InChIKey: XLTGFCLBOYTKAB-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.5, ALogP 5.29, HBA 3, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCCN(Cc2ccccc2)C(C)C)cc1
InChIKey: XRYQHWCMOMEZGF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIKey: PVEHXQZUOGFZJL-GTXBZULCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69493 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 667.82, ALogP 6.31, HBA 5, HBD 3, PSA 111.73, QED 0.08
Compound (SMILES): COc1cc(C#Cc2c(-c3cncn3C)n(C)c3ccc(Br)cc23)cc(OC)c1
InChIKey: YMCBVJVWFZVANH-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.34, ALogP 4.76, HBA 5, HBD 0, PSA 41.21, QED 0.42
Compound (SMILES): CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: WNGXGJBEVODIPW-KNQAVFIVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  42290 nM (pChEMBL 4.374000072479248)
Descriptors: MW 447.98, ALogP 5.35, HBA 3, HBD 1, PSA 74.68, QED 0.55
Compound (SMILES): COc1ccc(-n2cc3c(-c4ccc(-c5ccccc5)cc4)nnc(C)c3n2)cc1
InChIKey: SIQURXBDFQRPHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 392.46, ALogP 5.47, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): CC1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: PUWSITCROQJMFQ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 464.37, ALogP 4.15, HBA 5, HBD 1, PSA 61.36, QED 0.63