lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)o1)c1cccc(F)c1
InChIKey: OUPWYEZGLXGOCJ-QINSGFPZSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 296.35, ALogP 4.47, HBA 3, HBD 0, PSA 40.17, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)N(C)C
InChIKey: YAHHFWGBZGKXKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 3.46, HBA 6, HBD 2, PSA 83.81, QED 0.62
Compound (SMILES): Nc1ccccc1C#Cc1ccccc1
InChIKey: BZDTZZOSIAUOBS-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 193.25, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): CN(C)Cc1cc(O)c(CN(C)C)cc1O
InChIKey: QAPHUXJGSNSWPK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: CYGFKJCPIASROP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 510.51, ALogP 3.03, HBA 10, HBD 1, PSA 139.42, QED 0.26
Compound (SMILES): CC(C)CCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: FCUZURRRATXVNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.52, ALogP 4.2, HBA 6, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccoc3)cc12
InChIKey: ADDQUXPFJFWRFB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.38, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1
InChIKey: FQUJEOMGLGTDIW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.36, ALogP 3.69, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1
InChIKey: ZGSRIWGMVVTLKB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CC1=C(Br)C(=O)C(C)=C(Br)C1=O.Cc1c(O)c(Br)c(C)c(O)c1Br
InChIKey: QPUPISPNAHNDHB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 589.9
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: FPEJLRXAFSOLOG-QHHAFSJGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.22, ALogP 3.31, HBA 5, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): O=c1oc2c3c4c(cc2s1)CCCN4CCC3
InChIKey: KGBYKSRNKJGSOO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.32, ALogP 2.55, HBA 4, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIKey: CYJZXMHOXJBFQQ-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 359.43, ALogP 3.86, HBA 4, HBD 2, PSA 69.33, QED 0.73
Compound (SMILES): Clc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: CTZNNTAZEWPSFQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-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 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=S(=O)([O-])O
InChIKey: VDZBWCCJLPCEQQ-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1
InChIKey: HXGQRWZADXCETM-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 285.73, ALogP 3.04, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: YMYATPIQITWZDJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.51, ALogP 5.63, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): Cc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C
InChIKey: HSLSZMIILKBKJJ-RJVBPIPUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.61, ALogP 4.67, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: OEWBVHQZAIHBFE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIKey: MPHPHYZQRGLTBO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.06, HBA 4, HBD 0, PSA 56.22, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)N(C)C
InChIKey: YAHHFWGBZGKXKT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 381.48, ALogP 3.46, HBA 6, HBD 2, PSA 83.81, QED 0.62
Compound (SMILES): Nc1ccccc1C#Cc1ccccc1
InChIKey: BZDTZZOSIAUOBS-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 193.25, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): CN(C)Cc1cc(O)c(CN(C)C)cc1O
InChIKey: QAPHUXJGSNSWPK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: CYGFKJCPIASROP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.51, ALogP 3.03, HBA 10, HBD 1, PSA 139.42, QED 0.26
Compound (SMILES): CC(C)CCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: FCUZURRRATXVNH-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 = 4014 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.52, ALogP 4.2, HBA 6, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccoc3)cc12
InChIKey: ADDQUXPFJFWRFB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.38, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1
InChIKey: FQUJEOMGLGTDIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 3.69, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1
InChIKey: ZGSRIWGMVVTLKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CC1=C(Br)C(=O)C(C)=C(Br)C1=O.Cc1c(O)c(Br)c(C)c(O)c1Br
InChIKey: QPUPISPNAHNDHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 589.9
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: FPEJLRXAFSOLOG-QHHAFSJGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.22, ALogP 3.31, HBA 5, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): O=c1oc2c3c4c(cc2s1)CCCN4CCC3
InChIKey: KGBYKSRNKJGSOO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.32, ALogP 2.55, HBA 4, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIKey: CYJZXMHOXJBFQQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 359.43, ALogP 3.86, HBA 4, HBD 2, PSA 69.33, QED 0.73
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=S(=O)([O-])O
InChIKey: VDZBWCCJLPCEQQ-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: YMYATPIQITWZDJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.51, ALogP 5.63, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): Cc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C
InChIKey: HSLSZMIILKBKJJ-RJVBPIPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.61, ALogP 4.67, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: OEWBVHQZAIHBFE-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4341 nM (pChEMBL 5.360000133514404)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIKey: MPHPHYZQRGLTBO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.06, HBA 4, HBD 0, PSA 56.22, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)N(C)C
InChIKey: YAHHFWGBZGKXKT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 381.48, ALogP 3.46, HBA 6, HBD 2, PSA 83.81, QED 0.62
Compound (SMILES): Nc1ccccc1C#Cc1ccccc1
InChIKey: BZDTZZOSIAUOBS-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 193.25, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): CN(C)Cc1cc(O)c(CN(C)C)cc1O
InChIKey: QAPHUXJGSNSWPK-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: CYGFKJCPIASROP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 510.51, ALogP 3.03, HBA 10, HBD 1, PSA 139.42, QED 0.26
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccoc3)cc12
InChIKey: ADDQUXPFJFWRFB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.38, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1
InChIKey: FQUJEOMGLGTDIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.36, ALogP 3.69, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1
InChIKey: ZGSRIWGMVVTLKB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CC1=C(Br)C(=O)C(C)=C(Br)C1=O.Cc1c(O)c(Br)c(C)c(O)c1Br
InChIKey: QPUPISPNAHNDHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 589.9
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: FPEJLRXAFSOLOG-QHHAFSJGSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.22, ALogP 3.31, HBA 5, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): O=c1oc2c3c4c(cc2s1)CCCN4CCC3
InChIKey: KGBYKSRNKJGSOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.32, ALogP 2.55, HBA 4, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIKey: CYJZXMHOXJBFQQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.43, ALogP 3.86, HBA 4, HBD 2, PSA 69.33, QED 0.73
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-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 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: YMYATPIQITWZDJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Beta amyloid ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 481.51, ALogP 5.63, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: OEWBVHQZAIHBFE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 3595 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIKey: MPHPHYZQRGLTBO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.06, HBA 4, HBD 0, PSA 56.22, QED 0.79
Compound (SMILES): Nc1ccccc1C#Cc1ccccc1
InChIKey: BZDTZZOSIAUOBS-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 193.25, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): CN(C)Cc1cc(O)c(CN(C)C)cc1O
InChIKey: QAPHUXJGSNSWPK-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: CYGFKJCPIASROP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.51, ALogP 3.03, HBA 10, HBD 1, PSA 139.42, QED 0.26
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccoc3)cc12
InChIKey: ADDQUXPFJFWRFB-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 331.38, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1
InChIKey: FQUJEOMGLGTDIW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.36, ALogP 3.69, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1
InChIKey: ZGSRIWGMVVTLKB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CC1=C(Br)C(=O)C(C)=C(Br)C1=O.Cc1c(O)c(Br)c(C)c(O)c1Br
InChIKey: QPUPISPNAHNDHB-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 589.9
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: FPEJLRXAFSOLOG-QHHAFSJGSA-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.22, ALogP 3.31, HBA 5, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): O=c1oc2c3c4c(cc2s1)CCCN4CCC3
InChIKey: KGBYKSRNKJGSOO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 2.55, HBA 4, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIKey: CYJZXMHOXJBFQQ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.43, ALogP 3.86, HBA 4, HBD 2, PSA 69.33, QED 0.73
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-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  7150 nM (pChEMBL 5.145999908447266)
Descriptors: MW 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: YMYATPIQITWZDJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.51, ALogP 5.63, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: OEWBVHQZAIHBFE-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 = 4341 nM (pChEMBL 5.360000133514404)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIKey: MPHPHYZQRGLTBO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.06, HBA 4, HBD 0, PSA 56.22, QED 0.79
Compound (SMILES): Nc1ccccc1C#Cc1ccccc1
InChIKey: BZDTZZOSIAUOBS-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 193.25, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): CN(C)Cc1cc(O)c(CN(C)C)cc1O
InChIKey: QAPHUXJGSNSWPK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: CYGFKJCPIASROP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.51, ALogP 3.03, HBA 10, HBD 1, PSA 139.42, QED 0.26
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1
InChIKey: FQUJEOMGLGTDIW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.36, ALogP 3.69, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1
InChIKey: ZGSRIWGMVVTLKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: FPEJLRXAFSOLOG-QHHAFSJGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.22, ALogP 3.31, HBA 5, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): O=c1oc2c3c4c(cc2s1)CCCN4CCC3
InChIKey: KGBYKSRNKJGSOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.32, ALogP 2.55, HBA 4, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIKey: CYJZXMHOXJBFQQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.43, ALogP 3.86, HBA 4, HBD 2, PSA 69.33, QED 0.73
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-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 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: OEWBVHQZAIHBFE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  8400 nM (pChEMBL 5.076000213623047)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIKey: MPHPHYZQRGLTBO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.06, HBA 4, HBD 0, PSA 56.22, QED 0.79
Compound (SMILES): CN(C)Cc1cc(O)c(CN(C)C)cc1O
InChIKey: QAPHUXJGSNSWPK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: CYGFKJCPIASROP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 510.51, ALogP 3.03, HBA 10, HBD 1, PSA 139.42, QED 0.26
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1
InChIKey: FQUJEOMGLGTDIW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.36, ALogP 3.69, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1
InChIKey: ZGSRIWGMVVTLKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: FPEJLRXAFSOLOG-QHHAFSJGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.22, ALogP 3.31, HBA 5, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): O=c1oc2c3c4c(cc2s1)CCCN4CCC3
InChIKey: KGBYKSRNKJGSOO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.32, ALogP 2.55, HBA 4, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIKey: CYJZXMHOXJBFQQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.43, ALogP 3.86, HBA 4, HBD 2, PSA 69.33, QED 0.73
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-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 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: OEWBVHQZAIHBFE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIKey: MPHPHYZQRGLTBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.06, HBA 4, HBD 0, PSA 56.22, QED 0.79
Compound (SMILES): Nc1ccccc1C#Cc1ccccc1
InChIKey: BZDTZZOSIAUOBS-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 193.25, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.5