lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N\c2c(O)ccc3ccccc23)cc1OC
InChIKey: WLADIRHKJOTLNV-NDENLUEZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.35, ALogP 4.31, HBA 4, HBD 1, PSA 51.05, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1Br)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F
InChIKey: ZUAIGSWEGLLEKZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.35, ALogP 4.45, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Cc1cc(O)c(C(c2ccccc2)N2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1
InChIKey: JWTIXQUEOUMPDA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.55, ALogP 4.55, HBA 6, HBD 1, PSA 61.85, QED 0.45
Compound (SMILES): c1cn2cc(CSC3CCCCC3)nc2s1
InChIKey: WAPZOKFBGWCMLV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.41, ALogP 3.96, HBA 4, HBD 0, PSA 17.3, QED 0.82
Compound (SMILES): COc1cccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)c1
InChIKey: WWTNGKIEHTUEIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 3.22, HBA 3, HBD 1, PSA 62.4, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2nnsc2c1
InChIKey: UENZGSOUYQOBAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.32, ALogP 3.34, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: OZWQYWGPPMUKFI-JYFHCDHNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 497.51, ALogP 5.44, HBA 4, HBD 2, PSA 67.79, QED 0.43
Compound (SMILES): CC(C)Sc1ccc(C(=O)Nc2ccc(F)cc2F)cn1
InChIKey: JJJUYBQCDVHCFY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.35, ALogP 4.11, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c1
InChIKey: IGWJGRPJCVTSFE-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.42, ALogP 4.57, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1cccc(Cl)c1
InChIKey: ASTDUHHRCLLLMU-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 362.84, ALogP 3.78, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)NCC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: ILSJKEHOESHENJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.48, ALogP 2.91, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O
InChIKey: PTCBNCZVMTZCIQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.52, ALogP 1.03, HBA 7, HBD 2, PSA 99.67, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCc4ccccc4C3)c(C)c2c1
InChIKey: JQYDUHQKQPWPQI-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 426.54, ALogP 3.97, HBA 4, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2oc3ccccc3c2C)c1
InChIKey: UIFBLTCSGQDCRU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.34, ALogP 3.95, HBA 3, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(NCCO)C2=O)c(C)c1
InChIKey: IWUGKOQICVHWPE-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 294.74, ALogP 1.21, HBA 4, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): CC1SCC(NC(=O)c2ccccc2Cl)CS1
InChIKey: CFWHYNBMCNTBNR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.84, ALogP 3.26, HBA 3, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2C)cc1
InChIKey: BOTSTVSJFTXAMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.48, ALogP 3.43, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)o1
InChIKey: SMINSNNLXJXGEE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 388.49, ALogP 3.23, HBA 6, HBD 1, PSA 88.33, QED 0.82
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: IWAQJAFBGVSDGY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.02, ALogP 4.27, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): COc1ccccc1Nc1ncc(C(=O)Nc2ccc(OC)c(OC)c2)c2ccccc12
InChIKey: FHRJGIJECIYBFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.48, ALogP 5.26, HBA 6, HBD 2, PSA 81.71, QED 0.42
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1CCCN(c2nc3ccccc3o2)C1
InChIKey: NAIHUYFNYINOFB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.33, ALogP 4.13, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1
InChIKey: SSZATCBWOKLIBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.59, ALogP 3.41, HBA 8, HBD 0, PSA 89.27, QED 0.39
Compound (SMILES): CCCc1nnc(N=C(S)Nc2ccccc2)s1
InChIKey: MNESZJUUVUWRNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.41, ALogP 3.52, HBA 4, HBD 2, PSA 50.17, QED 0.51
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)c(C)s1
InChIKey: UWXVOWGCHYIWGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.45, ALogP 4.5, HBA 4, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1
InChIKey: ZTMTWLOBJBSHOC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.56, ALogP 2.6, HBA 10, HBD 0, PSA 91.09, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WBGBOQGUFPAFOW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.85, ALogP 3.28, HBA 6, HBD 1, PSA 89.02, QED 0.75
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21
InChIKey: FAWNAWWXDKDNAS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.21, ALogP 2.59, HBA 4, HBD 2, PSA 77.84, QED 0.81
Compound (SMILES): c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
InChIKey: UTGQNNCQYDRXCH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.34, ALogP 5.17, HBA 2, HBD 2, PSA 24.06, QED 0.68
Compound (SMILES): O=C(Nc1ccon1)c1cc2c(s1)CCCC2
InChIKey: XHGFQTUXAPINDR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.31, ALogP 2.87, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1O
InChIKey: VGHHHABWGWVWBW-RIYZIHGNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.37, ALogP 2.38, HBA 6, HBD 2, PSA 105.17, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C)cc(SCc3nnc(-c4ccccc4)o3)n2)cc1
InChIKey: AQBOGYKNWPOPQM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.57, ALogP 5.41, HBA 8, HBD 0, PSA 81.77, QED 0.15
Compound (SMILES): Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
InChIKey: LAQIBEHWRBFZQH-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 377.47, ALogP 4.14, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)c(C)c1
InChIKey: HSFYVDXFQQBFHR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.36, ALogP 3.07, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(C)CC2)cc1
InChIKey: LZKAHSAPRMOXNJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.53, ALogP 2.58, HBA 7, HBD 1, PSA 87.66, QED 0.65
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SFLJKYWGKSURHI-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 459.52, ALogP 4.14, HBA 7, HBD 0, PSA 62.97, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1
InChIKey: IKFWSUAFGUGDTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.37, ALogP 4.92, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): c1ccc2c(c1)Cc1cc(CN3CCOCC3)ccc1-2
InChIKey: QSGHUOVIMLGUJC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.36, ALogP 3.09, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: KYWCOMZREAYUHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.46, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2ccccn2)c([N+](=O)[O-])c1
InChIKey: IOLHYZBPBVGXTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.34, ALogP 2.73, HBA 6, HBD 1, PSA 94.36, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OCC4C)cc2)cc1
InChIKey: ABHZIIYNYAVFSO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 599.66, ALogP 4.75, HBA 8, HBD 2, PSA 105.14, QED 0.32
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)Nc3nccs3)c1=O)CCCC2
InChIKey: OKLCBGHSLULCCH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.41, ALogP 2.55, HBA 6, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O
InChIKey: MHDPPLULTMGBSI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: AQYAETCOFPRBGR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.32, ALogP 3.63, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c(C)c1
InChIKey: UGLLLYKVEHVZBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.49, ALogP 3.27, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIKey: PIXIZHHIVHTRHE-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 7075 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.53, ALogP 3.88, HBA 6, HBD 2, PSA 88.91, QED 0.57
Compound (SMILES): Cc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)c2c1
InChIKey: UMQGYJHHRHCQRJ-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 458.9, ALogP 6.57, HBA 4, HBD 2, PSA 84.48, QED 0.31
Compound (SMILES): COc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIKey: JTRSZTTZHHUDRX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.45, ALogP 3.19, HBA 6, HBD 1, PSA 95.32, QED 0.67
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21
InChIKey: QFXPMNWELUNACY-UNOMPAQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.4, ALogP 3.43, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: WKUZVZWTTQNJEO-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 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 299.76, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(O)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12
InChIKey: INTFXNLMNVSVFC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.25, ALogP 3.24, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CCc1cccc2c(-c3ccccc3)c3c(nc12)OCC3
InChIKey: QWZQPTUXDTYIRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.35, ALogP 4.4, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1
InChIKey: QCYZECYBINWFAG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.54, ALogP 2.95, HBA 8, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3nccs3)nc2n1
InChIKey: JHQIYTNTYGUGOE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.31, ALogP 1.45, HBA 7, HBD 1, PSA 85.07, QED 0.76
Compound (SMILES): Cc1c(C(N)=O)sc(N)c1C(=O)OC(C)C
InChIKey: WTYUAPWNBROVGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.3, ALogP 1.3, HBA 5, HBD 2, PSA 95.41, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(C)C)nc(NC(C)C)n2)n1
InChIKey: LAOJVIFEGKYZEX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.39, ALogP 2.31, HBA 7, HBD 2, PSA 80.55, QED 0.88
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2C)c(C)n1C
InChIKey: UDDGUTYNMYTQJA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.45, ALogP 3.41, HBA 6, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): COCCNC(=O)c1ccc(-c2csc(C)n2)cc1
InChIKey: OXRKOCOWIIHNJO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.36, ALogP 2.49, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): O=C(c1cnn(-c2ccc(Cl)cc2)c1)c1ccccc1O
InChIKey: IUHJXLFNKATJBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.73, ALogP 3.46, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)NN)c12
InChIKey: CXCDZHIYBLZXCO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.42, ALogP 3.06, HBA 6, HBD 2, PSA 85.83, QED 0.34
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: LDTGTRMLODVHGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 492.55, ALogP 1.59, HBA 5, HBD 1, PSA 90.03, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cccc2cccnc12
InChIKey: DAGLKMLVHYYMAQ-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 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.75, ALogP 4.53, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CNC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: SRKJMWQDOAKGLB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.97, ALogP 4.28, HBA 6, HBD 3, PSA 100.44, QED 0.35
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(COc3ccc(Cl)cc3Cl)sc21
InChIKey: WCNKRFHCOBUMEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.21, ALogP 5.54, HBA 4, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): N#Cc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1
InChIKey: PCDSVGGOZLHSAE-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 398.49, ALogP 5.01, HBA 6, HBD 0, PSA 63.73, QED 0.41
Compound (SMILES): O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIKey: KXTBOHRVIRNSTE-UZLBHIALSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.45, ALogP 1.78, HBA 7, HBD 1, PSA 86.69, QED 0.69
Compound (SMILES): CCCCCCn1c(=O)nc(NCc2ccccc2OC)[nH]c1=O
InChIKey: RSSPSZUPOMGVCS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.13, HBA 6, HBD 2, PSA 89.01, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc(OC)c1OC
InChIKey: WRMKKPCGARQORO-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 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 492.35, ALogP 5.15, HBA 6, HBD 2, PSA 94.09, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1
InChIKey: JRHSQCMKXBCIHP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.45, ALogP 4.11, HBA 5, HBD 2, PSA 92.18, QED 0.55
Compound (SMILES): Cc1ccc(N2C(S)=NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)cc1
InChIKey: FMPQCKISLAKUSP-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 415.95, ALogP 4.31, HBA 4, HBD 1, PSA 45.14, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CCc2ccccn2)cc1
InChIKey: VCEGQOYXVVGZHU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.43, ALogP 3.4, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): CCN1CCS/C1=C\C=C\C1=[N+](CC)CCS1.[I-]
InChIKey: GESKGLZQRFOWRW-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.46, ALogP 2.63, HBA 3, HBD 0, PSA 6.25, QED 0.72
Compound (SMILES): Cc1ncn2cc(-c3ccc(Cl)cc3Cl)nc(O)c12
InChIKey: ANHPAYQMAQGGCL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 294.14, ALogP 3.72, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1Cl
InChIKey: KQSKZCVAGGGWGX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.26, ALogP 5.72, HBA 4, HBD 2, PSA 79.54, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C
InChIKey: PAPQYVXYBWOOPJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.5, ALogP 2.91, HBA 8, HBD 1, PSA 121.3, QED 0.67
Compound (SMILES): Cc1nc2c(=O)[nH]c(=S)n(C)c2nc1C
InChIKey: RWNSYATVVIYQDJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 222.27, ALogP 1, HBA 5, HBD 1, PSA 63.57, QED 0.68
Compound (SMILES): CC(C)C1C2=C(CC(C)(C)CC2=O)ON1c1ccccc1
InChIKey: AZFLSHFJGOJQBG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.39, ALogP 4.11, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IXUQUZXFSJGBDN-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.39, ALogP 3.94, HBA 5, HBD 2, PSA 109.54, QED 0.54
Compound (SMILES): O=C(CSC1=NCCS1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MGGYSCKBYIMSHT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.92, ALogP 2.82, HBA 5, HBD 0, PSA 35.91, QED 0.83
Compound (SMILES): Cc1nnc(Sc2nc3ccccc3o2)c2ccccc12
InChIKey: UBDIBIXZYAOBOH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.35, ALogP 4.23, HBA 5, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccco3)c2c1=O
InChIKey: CXHVPBGOYNWKBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.51, ALogP 2.85, HBA 8, HBD 0, PSA 77.57, QED 0.35
Compound (SMILES): O=C(O)CN1C(=O)c2ccc(Oc3cccc4c3C(=O)N(CC(=O)O)C4=O)cc2C1=O
InChIKey: YLPWHIPCVVOSRI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 424.32, ALogP 0.84, HBA 7, HBD 2, PSA 158.59, QED 0.64
Compound (SMILES): COCCNC(=O)C(c1ccncc1)N(C(=O)c1sc(C)nc1C)c1cccc(C)c1
InChIKey: YHBPDYMVIKWZFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.55, ALogP 3.61, HBA 6, HBD 1, PSA 84.42, QED 0.54
Compound (SMILES): COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1
InChIKey: XWFMPHKLOUPDEA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.38, ALogP 2.04, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CN1CCC23CCCC[C@H]2C1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O
InChIKey: RWTWIZDKEIWLKQ-UQHHGKDMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc2c(c1)OCCO2
InChIKey: QVRFTTMETXOWJQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.41, ALogP 3.71, HBA 8, HBD 1, PSA 95.98, QED 0.64
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(NCCc4c3[nH]c3ccccc43)c3cccc1c32
InChIKey: CFVDATSREJFCFC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 4.1, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): CCOC(=O)c1sc2nc(-c3cccnc3)ccc2c1N
InChIKey: FMJHSFKDRAECLG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.36, ALogP 3.12, HBA 6, HBD 1, PSA 78.1, QED 0.75
Compound (SMILES): CCCOc1ccc(CCN2CCC(=O)NC2=O)cc1C
InChIKey: ALKFOYXLMFQGBN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.36, ALogP 2.27, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(F)cc2)[n+]2ccccc2)cc1
InChIKey: HVRZYBVQGWHGBU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.45, ALogP 4.09, HBA 3, HBD 1, PSA 32.98, QED 0.32
Compound (SMILES): O=C(CCCCl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: DHBBLKFYPVDXFT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 409.86, ALogP 3.37, HBA 4, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): N=C(NOC(=O)CCc1ccccc1)c1ccc(Cl)cc1
InChIKey: GSJUTPQHHQKMJT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.76, ALogP 3.35, HBA 3, HBD 2, PSA 62.18, QED 0.52
Compound (SMILES): Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Br)cc1
InChIKey: BQOVVEJDXLCQPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.29, ALogP 4.5, HBA 5, HBD 0, PSA 47.78, QED 0.66