lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIKey: ROBHHYSNDOXLHA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): CC(C)CCN1CCC[C@H](NC(=O)COc2ccc(F)c(Cl)c2)C1
InChIKey: IIMRJJUYMCFIEJ-AWEZNQCLSA-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  10000 nM (pChEMBL 5)
Descriptors: MW 356.87, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
InChIKey: APKFDSVGJQXUKY-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 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1
InChIKey: BWDXXFYLFJLISK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 518.58, ALogP 3.83, HBA 6, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: SBFAEXIVVNAVTH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: KIOPZTQYNSVELJ-XYOKQWHBSA-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 tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 283.72, ALogP 3.28, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)cc1
InChIKey: VZSURWHCPGGGJQ-DICXZTSXSA-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 461.52, ALogP 4.1, HBA 6, HBD 2, PSA 98.25, QED 0.37
Compound (SMILES): CN(C)C(CN=C(S)Nc1ccccc1Cl)c1cccnc1
InChIKey: JJEXYTGDQNIOLN-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 = 26896 nM (pChEMBL 4.570000171661377)
Descriptors: MW 334.88, ALogP 3.74, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)s1
InChIKey: CXTKLJSFJQGFET-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical dose response assay to identify inhibitors of Protein Arginine Deaminase 4 (PAD4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463073, AID463083, AID485272, AID488796]
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 313.79, ALogP 4.66, HBA 5, HBD 0, PSA 60.21, QED 0.47
Compound (SMILES): O=C(NC1CCC2CN(Cc3ccccc3)CC21)c1cc(Cl)cc(Cl)c1
InChIKey: KMRBABKRORIXAL-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 (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 389.33, ALogP 4.63, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCN(CC)c1[nH]cnc2nncc1-2
InChIKey: HQOIQJUEUICXQW-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  42340 nM (pChEMBL 4.373000144958496)
Descriptors: MW 205.26, ALogP 1.54, HBA 4, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)C(=O)C(=O)c1[nH]cc(C(=O)OCc3ccccc3)c1-2
InChIKey: AVADCSIAVBNFKV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.53, ALogP 3.55, HBA 9, HBD 1, PSA 141.6, QED 0.29
Compound (SMILES): Cc1ccncc1/N=c1\ssnc1Cl
InChIKey: FNBMOGFHMKPSFP-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 243.74, ALogP 2.79, HBA 5, HBD 0, PSA 38.14, QED 0.72
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2CC1C
InChIKey: WCQNLRHGMOYRDU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.52, ALogP 2.5, HBA 4, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: QEYFBBZACCRWKD-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 14250 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.44, ALogP 3.53, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): CCc1c(O)n(-c2ccccc2C)c(SCC(=O)Nc2ccccc2OC)nc1=O
InChIKey: IULZKNJUUBQLMT-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 425.51, ALogP 3.55, HBA 7, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): C=CCn1c(CCNC(=O)c2ccco2)nc2ccccc21
InChIKey: JAKNINHZQSWBGY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 295.34, ALogP 2.79, HBA 4, HBD 1, PSA 60.06, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3ccccc3c2Br)no1
InChIKey: WGMUUKPZKHZDIR-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 361.2, ALogP 3.92, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CCCCn1c(SCC(=O)OCC)nc2c(sc(=S)n2-c2ccccc2OC)c1=O
InChIKey: IBZFVIYNODKEDQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 465.62, ALogP 4.44, HBA 10, HBD 0, PSA 75.35, QED 0.2
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3Cl)ccc2n(C)c1=O
InChIKey: XDRSQGRLJAXLTH-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.93, ALogP 0.88, HBA 7, HBD 2, PSA 119.27, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: IDGTWRDUXOOGGJ-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 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIKey: YDOGHLZRPJOCGH-CVOVJSDASA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 681.83, ALogP 5.35, HBA 7, HBD 3, PSA 134.27, QED 0.21
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-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  5110 nM (pChEMBL 5.291999816894531)
Descriptors: MW 441.28, ALogP 0.71, HBA 8, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCN(c4ccccc4F)CC3)sc2=S)cc1
InChIKey: PMLLEJTXHYQOED-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.56, ALogP 4.26, HBA 6, HBD 1, PSA 54.5, QED 0.63
Compound (SMILES): CCc1cccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1
InChIKey: WGRHNYMEVAMGGU-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 377.44, ALogP 2.97, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): CN(C)CCOc1ccc(-c2c(-c3ccccc3)sc3ccccc23)cc1
InChIKey: HQDXGLXETMQWFK-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 373.52, ALogP 6.18, HBA 3, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIKey: XZRPLHHRCXYIGK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 289.72, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1-c1ccccc1
InChIKey: RXRSFFJGDGLJIJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): NC(=S)N/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: CNUFVDRGRFSWEU-VGOFMYFVSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 245.31, ALogP 1.24, HBA 3, HBD 3, PSA 79.09, QED 0.43
Compound (SMILES): CN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIKey: SCWGFVNUJVKSPF-QPJJXVBHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 264.76, ALogP 2.13, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C1CCCC2=C1C(c1cccc(F)c1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: ORSZHPCKHKEJEW-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 68530.8 nM (pChEMBL 4.159999847412109)
Descriptors: MW 376.39, ALogP 4.09, HBA 6, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(Cl)cc1
InChIKey: KKNJFFIJQYMFAF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.28, ALogP 5.64, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2
InChIKey: GKTWZSSLHGEQLI-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 319.41, ALogP 3.74, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1F
InChIKey: ZDOMHXBKEYLWOF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 417.51, ALogP 3.02, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1
InChIKey: RSEIHJMJIZCUCF-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 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 437.37, ALogP 5.44, HBA 5, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)C1
InChIKey: JTUDBUSBDQUUBD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69506 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 479.62, ALogP 5.02, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OCC
InChIKey: FPBACZXPMOEEHU-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.5, ALogP 3.22, HBA 5, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): Oc1ccc(C=NNC(=S)Nc2ccc(F)cc2)c(O)c1
InChIKey: GAXBQBOPPIAGDM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  14584 nM (pChEMBL 4.835999965667725)
Descriptors: MW 305.33, ALogP 2.56, HBA 4, HBD 4, PSA 76.88, QED 0.4
Compound (SMILES): CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: VRPOKYQSMJMPDT-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 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 379.55, ALogP 2.55, HBA 5, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)NC4CCCC(C)C4C)C3)cc2CC1C
InChIKey: MWPIJFMACZFPTL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  8622.18 nM (pChEMBL 5.064000129699707)
Descriptors: MW 475.66, ALogP 3.33, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): O=C(Nc1ccc2snnc2c1)N1CCOCC1
InChIKey: ICFKAJPPVVHASJ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  8020 nM (pChEMBL 5.0960001945495605)
Descriptors: MW 264.31, ALogP 1.56, HBA 5, HBD 1, PSA 67.35, QED 0.85
Compound (SMILES): CCC(=S)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: VEBURELTIZVSQL-BTJKTKAUSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  681.68 nM (pChEMBL 6.165999889373779)
Descriptors: MW 352.55, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl
InChIKey: GCCBUYICDHCAMT-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.66, ALogP 3.8, HBA 3, HBD 2, PSA 54.27, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1
InChIKey: ZDYHCQWSYJWXFU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 349.32, ALogP 1.27, HBA 7, HBD 2, PSA 127.64, QED 0.48
Compound (SMILES): CC(C=NNc1ccc([N+](=O)[O-])cn1)=Cc1ccccc1
InChIKey: QWRVHDRWRVWUEQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67488 nM (pChEMBL 4.171000003814697)
Descriptors: MW 282.3, ALogP 3.49, HBA 5, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): O=C1CCCC2=C1C(c1ccncc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIKey: AJDHTVQFKUSSAY-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 15342.1 nM (pChEMBL 4.809999942779541)
Descriptors: MW 393.83, ALogP 4, HBA 7, HBD 2, PSA 92.41, QED 0.68
Compound (SMILES): CSc1nsc(SCC(=O)NCc2ccccc2)n1
InChIKey: YYMCRSFGLRECIC-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 311.46, ALogP 2.67, HBA 6, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)c(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SBNKQGXAWJCTAX-DQEYMECFSA-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  38790 nM (pChEMBL 4.410999774932861)
Descriptors: MW 516.45, ALogP 6.5, HBA 3, HBD 1, PSA 74.68, QED 0.42
Compound (SMILES): CC/C(=C\c1ccc(N(C)C)cc1)c1ccncc1
InChIKey: ONNMQUCZUHOJPE-FYWRMAATSA-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 252.36, ALogP 4.1, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): O=C1CC(N2CCN(CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: UXQBNVPQIQWIAU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.89, ALogP 2.23, HBA 5, HBD 0, PSA 56.75, QED 0.72
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: XBGJCWHGWBXESV-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 289.72, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: MWAUGWOFZNXSQA-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.55, ALogP 2.87, HBA 8, HBD 3, PSA 147.72, QED 0.31
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: VLGSSKKQYCWNRX-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 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 515.68, ALogP 4.96, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: SVUYADGELVMCKA-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 = 56360 nM (pChEMBL 4.25)
Descriptors: MW 437.91, ALogP 2.29, HBA 5, HBD 3, PSA 115.81, QED 0.63
Compound (SMILES): Cc1ccc(-n2ccc(Cl)c(Cl)c2=O)cc1
InChIKey: ZHKFGGXQQJFEOW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 254.12, ALogP 3.45, HBA 2, HBD 0, PSA 22, QED 0.76
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: KHZUAMJYYMJLCV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 400.48, ALogP 5.02, HBA 6, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(CN3CCCC3)on2)c1
InChIKey: ZZROTLXUGSHVRE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT1 Activation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 331.37, ALogP 2.54, HBA 6, HBD 1, PSA 76.83, QED 0.88
Compound (SMILES): CCOCCCn1cnc2c3ccc(OC)cc3nc-2c1O
InChIKey: WESXUSXALICULW-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.35, ALogP 2.68, HBA 6, HBD 1, PSA 69.4, QED 0.71
Compound (SMILES): CN(C)CCN1C(=O)C2C(C(=O)Nc3cc(Cl)cc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIKey: UVGGPIRYERVAFM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 535.47, ALogP 3.09, HBA 5, HBD 2, PSA 90.98, QED 0.52
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)nc2ccccc12
InChIKey: FIDGQGFKBKNAPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 302.79, ALogP 4.28, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1C
InChIKey: PDLUZBXYMBLRCL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 306.75, ALogP 2.73, HBA 5, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): OC(c1nc2cc(F)ccc2[nH]1)C(O)c1nc2cc(F)ccc2[nH]1
InChIKey: GATVUWZGDBORAV-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 330.29, ALogP 2.48, HBA 4, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1O
InChIKey: ONVDPFLLLVAVNZ-WEVVVXLNSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 359.35, ALogP 2.41, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c1ccc(Br)cc1
InChIKey: WMZSIIBAXCWHFK-DHZHZOJOSA-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 384.23, ALogP 3.25, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): CC12CCC(C[N+](C)(C)C1)C2(C)C.[I-]
InChIKey: WTCYLTWABCZDFF-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 182.33, ALogP 2.52, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]12)c1cc(Cl)cc(Cl)c1
InChIKey: HJUXXQNHURWWST-LDLYASANSA-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 (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 375.3, ALogP 4.1, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)c2ccc(OC(F)F)cc2)ccc1O
InChIKey: WNNUPOQFLJYPLC-YCRREMRBSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  64040 nM (pChEMBL 4.193999767303467)
Descriptors: MW 378.33, ALogP 3.44, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIKey: RESAZCYZHZRIHJ-UHFFFAOYSA-M
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.6, ALogP 4.9, HBA 2, HBD 2, PSA 40.46, QED 0.27
Compound (SMILES): COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)Nc1ccc(OC)cc1
InChIKey: NJVBRKXLHFSWML-MOSHPQCFSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 436.49, ALogP 3.96, HBA 8, HBD 1, PSA 93.12, QED 0.46
Compound (SMILES): [O-][N+](=Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: SQFOKZCBFNORNB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 231.68, ALogP 3.6, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC
InChIKey: PYUSDQFLDCJWSJ-UHFFFAOYSA-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  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 435.32, ALogP 2.95, HBA 4, HBD 2, PSA 76.66, QED 0.64
Compound (SMILES): O=C(C[n+]1ccccc1)Nc1nc2ccccc2s1.[Cl-]
InChIKey: LUVJXNRWOJRVEJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69510 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 270.34, ALogP 2.22, HBA 3, HBD 1, PSA 45.87, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3cc(C#Cc4cccc(N)c4)ccc3o2)cc1
InChIKey: DBWMSGYCDWNJBU-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
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 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.45, ALogP 4.51, HBA 4, HBD 1, PSA 59.47, QED 0.41
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: OMJNHHOTHQLHNZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 493.56, ALogP 6, HBA 5, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): C=CCNCCOCCOc1ccc(C)cc1[N+](=O)[O-]
InChIKey: PLDRRKIEDNGMOB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 280.32, ALogP 2.07, HBA 5, HBD 1, PSA 73.63, QED 0.31
Compound (SMILES): CN(C)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: RNAVYUMFLVQTTA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 375.49, ALogP 3.5, HBA 6, HBD 0, PSA 54.9, QED 0.8
Compound (SMILES): CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: CBWCIYAAMGAWQK-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9813 nM (pChEMBL 5.010000228881836)
Descriptors: MW 426.56, ALogP 3.86, HBA 5, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: YXWKIWOKIYMBMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 487.58, ALogP 2.87, HBA 6, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): COc1cc(C(=S)NCc2ccc(Cl)c(C)c2)ccc1O
InChIKey: CKEKTBXVLBSIMQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.83, ALogP 3.83, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cccc(-n2sc3cc(F)ccc3c2=O)c1C
InChIKey: NYUGHYQZPZKFGJ-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H]([C@H](C)CC)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: DYYNTQLJPFNDIM-MKUCVZMMSA-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 606.73, ALogP 6.18, HBA 5, HBD 2, PSA 75.19, QED 0.26
Compound (SMILES): CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: XGVGBZFHWWKSNF-YADTZDKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64585 nM (pChEMBL 4.190000057220459)
Descriptors: MW 533.67, ALogP 3.54, HBA 6, HBD 1, PSA 96.02, QED 0.41
Compound (SMILES): O=C(C1CCCCN1Cc1c(F)cccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HAFKLLRMCQUCBN-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.94, ALogP 4.09, HBA 5, HBD 0, PSA 69.93, QED 0.5
Compound (SMILES): COc1cccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)c1
InChIKey: LYNKKLBMQLJMQE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): O=S(=O)(/C=C/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: DEXCOBKOWPYHFL-FNCQTZNRSA-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 = 8262 nM (pChEMBL 5.079999923706055)
Descriptors: MW 334.42, ALogP 2.96, HBA 4, HBD 0, PSA 68.28, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)cc1Cl
InChIKey: AVHNDFXYFWDMKS-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 425.85, ALogP 2.5, HBA 7, HBD 3, PSA 130.76, QED 0.53