lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccc(Cl)s2)cnn1C
InChIKey: ODMZSKOTYRCWSM-ONEGZZNKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.75, ALogP 3.34, HBA 4, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1
InChIKey: GYVNXQFOPMKZKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.41, ALogP 4.93, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Oc1ccccc1Cn1c(-c2ccccc2O)nc2ccccc21
InChIKey: AGSGFBQWNNZFBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 4.16, HBA 4, HBD 2, PSA 58.28, QED 0.6
Compound (SMILES): CCc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: VRXBDBXSBOJZNL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.21, ALogP 4.04, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): CCCc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIKey: CWQXBFKCDZQJAO-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 362.46, ALogP 4.1, HBA 6, HBD 1, PSA 76.86, QED 0.76
Compound (SMILES): O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1cccnc1
InChIKey: KOLYDJNDAGZUKM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 348.23, ALogP 3.26, HBA 4, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): Cc1ccccc1OCCCCc1c(C)n[nH]c1C
InChIKey: DZCFNBAWAYRPRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccccc3)(C(=O)OC)[C@@H]21
InChIKey: SVMVGSYJVLWQIE-FSBXTFKPSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 555.68, ALogP 3.94, HBA 6, HBD 0, PSA 81.08, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)no1
InChIKey: XGDMKEYIMVIZGF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.46, ALogP 3.71, HBA 8, HBD 1, PSA 115.05, QED 0.53
Compound (SMILES): Cc1cc(-c2nnc(-c3cc4ccccc4oc3=O)o2)c(C)n1-c1ccccc1
InChIKey: IRRLKSXIUAJKJM-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 383.41, ALogP 4.92, HBA 6, HBD 0, PSA 74.06, QED 0.41
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SMFLETPVHSACRZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.64, ALogP 4.52, HBA 8, HBD 0, PSA 67.79, QED 0.28
Compound (SMILES): CCCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccccn1
InChIKey: KTIXKAUXLVIDQB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 1, PSA 75.55, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4Cl)ncn3)c2c1
InChIKey: NBZCLJWXXZEGHO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.86, ALogP 4.94, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): C=CCOc1c(Cl)cc(CNc2ccc(N(C)C)cc2)cc1OC
InChIKey: VYCYWJUKSYFPKJ-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 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 346.86, ALogP 4.59, HBA 4, HBD 1, PSA 33.73, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)o1
InChIKey: FRBCYQKWQNGRMM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.38, ALogP 4.73, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): COc1ccc(C)cc1C(=O)CCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: OJPKJETWCMASES-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 382.46, ALogP 3.44, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1nccc(-n2ccnc2)n1
InChIKey: RNCSYPXFSWREED-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.25, ALogP 1.93, HBA 6, HBD 0, PSA 69.63, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc3nsnc23)c(C)c1
InChIKey: OZYYEJKEHJDVKI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 3.42, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)c1ccncc1
InChIKey: GCRUQDILILGFIY-CMDGGOBGSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2nccc(NCc3cccs3)n2)c1
InChIKey: LETANPCADKSFRG-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.37, ALogP 3.69, HBA 5, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2
InChIKey: PEBUPNOMTVMQHK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.51, ALogP 2.33, HBA 7, HBD 2, PSA 110.85, QED 0.74
Compound (SMILES): CC(=O)c1ccc2cccc3c2c1NC(C)=N3
InChIKey: LBFIMGGLFHIMIU-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 17255 nM (pChEMBL 4.760000228881836)
Descriptors: MW 224.26, ALogP 3.52, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2
InChIKey: PEBUPNOMTVMQHK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.51, ALogP 2.33, HBA 7, HBD 2, PSA 110.85, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2
InChIKey: PEBUPNOMTVMQHK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.51, ALogP 2.33, HBA 7, HBD 2, PSA 110.85, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2
InChIKey: PEBUPNOMTVMQHK-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.51, ALogP 2.33, HBA 7, HBD 2, PSA 110.85, QED 0.74
Compound (SMILES): CC(=O)c1ccc2cccc3c2c1NC(C)=N3
InChIKey: LBFIMGGLFHIMIU-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 17255 nM (pChEMBL 4.760000228881836)
Descriptors: MW 224.26, ALogP 3.52, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CCc2cc(O)ccc2O)cc1
InChIKey: RNNJTHBMRWCVPA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.3, ALogP 2.67, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CC(C)COc1ccc(C(=O)NCc2ccco2)cc1
InChIKey: UHJKJLNCIDNYHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.33, ALogP 3.24, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: OIOPLWGPWFSWNX-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 350.47, ALogP 4.02, HBA 3, HBD 2, PSA 58.95, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: ZSLNWKWPZVVIHV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.45, ALogP 2.28, HBA 7, HBD 1, PSA 73.85, QED 0.53
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(N)=O)c(N)c23)CO1
InChIKey: OENHJGNKKVJIFD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.46, ALogP 1.67, HBA 7, HBD 2, PSA 103.7, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChIKey: KVNPSKDDJARYKK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 234.25, ALogP 1.13, HBA 3, HBD 3, PSA 88.34, QED 0.74
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(Oc3ccccc3)cc2)o1
InChIKey: LSNANDNWFJUUDV-BUHFOSPRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.36, ALogP 5.03, HBA 3, HBD 1, PSA 51.47, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c4ccccc4ncc3c2n(C)c1=O
InChIKey: YVZVATKCIBNZNI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.39, ALogP 2.71, HBA 6, HBD 0, PSA 61.3, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(Cc1nc(O)c2ccccc2n1)Cc1cccs1
InChIKey: YQHWKUOQPWPMCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.91, ALogP 5.28, HBA 5, HBD 2, PSA 78.35, QED 0.46
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: IVPPXEBYDMTEQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.42, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2ccncc2)c1C
InChIKey: WHKFSWODELZPOI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.29, ALogP 2.47, HBA 4, HBD 1, PSA 75.59, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cnsn1
InChIKey: VAHYQQXXGYMEIG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3048 nM (pChEMBL 5.519999980926514)
Descriptors: MW 290.35, ALogP 1.63, HBA 6, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(OC)c1
InChIKey: YZYNTFHCEMSOEB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.42, ALogP 3.15, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCNc1ncc2ncc(=O)n(C3CC3)c2n1
InChIKey: YHIGKRWMMAMOII-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.26, ALogP 0.95, HBA 6, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): S=C([S-])O[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21.[K+]
InChIKey: IGULCCCBGBDZKQ-MMLQJJPSSA-M
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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: ZKTNTZPOWHWYJA-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 437.5, ALogP 3.32, HBA 6, HBD 1, PSA 89.87, QED 0.57
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCc3ccccn3)cc2c1
InChIKey: RAUQGNRZSPMLJM-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 310.31, ALogP 2.13, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1
InChIKey: CYKCXLPYVPTZBI-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 401.47, ALogP 3.71, HBA 4, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): COC(=O)c1cn(C(=O)c2cccs2)c2ccccc12
InChIKey: MUEWTXJMZDEHDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.32, ALogP 3.18, HBA 5, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): O=C1c2sc3nc4c(c(=O)n3c2C(=O)N1c1ccccc1)CCC4
InChIKey: XBOLUWLIFHGOTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.36, ALogP 2.05, HBA 6, HBD 0, PSA 71.75, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc2c1CCCC2
InChIKey: SSGWXVNJZDZVGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.63, ALogP 2.5, HBA 10, HBD 1, PSA 98.58, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccccc2)=N[C@H]1c1cccc(F)c1
InChIKey: LXYYCFBEHHEXJY-VWLOTQADSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1249.07 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.52, ALogP 4.98, HBA 5, HBD 1, PSA 53.93, QED 0.55
Compound (SMILES): COC(=O)c1c(NC(=S)NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: HVNKINZYSQSAHL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.45, ALogP 3.13, HBA 6, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): Cc1sc2nc3ccc(N4CCCC4)nn3c(=O)c2c1C
InChIKey: KOHAFBWLWQFBFU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.39, ALogP 2.52, HBA 6, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): COC(=O)c1sccc1N=C(S)NCc1ccc(Cl)cc1
InChIKey: ONHOWOFBSDSATJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.86, ALogP 3.9, HBA 4, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): Oc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1
InChIKey: MLBOFVIJSTYQSB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 286.32, ALogP 2.75, HBA 7, HBD 3, PSA 91.16, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2CCc2ccccc2)n(C)c1=O
InChIKey: HXCRYXUYHRRWBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 0.08, HBA 8, HBD 2, PSA 94.08, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4F)c3n2)C1
InChIKey: UPYNRYIHUPWBRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.51, ALogP 2.68, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): O=C(Nc1cccnc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: YWHTZTLTTAEIIA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.15, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=O)N(CCc3nnc(N)s3)C2=O)cc1
InChIKey: WQLVRNOGRGIKAA-XFXZXTDPSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 375.48, ALogP 2.47, HBA 8, HBD 1, PSA 92.42, QED 0.8
Compound (SMILES): COc1ccccc1NN=C1C(=O)NC(=S)NC1=O
InChIKey: BCNQQTUCDMLXMY-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 278.29, ALogP -0.01, HBA 6, HBD 3, PSA 91.82, QED 0.53
Compound (SMILES): O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIKey: ZUAFFQHNJXBZDL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.47, ALogP 5.39, HBA 4, HBD 1, PSA 55.4, QED 0.39
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)c1
InChIKey: MMKSWHUGCQHRDI-FIXWTPSTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.64, ALogP 6.56, HBA 4, HBD 0, PSA 42.43, QED 0.28
Compound (SMILES): O=S(=O)(c1ccc2nc(O)sc2c1)N1CCN(c2ccccc2F)CC1
InChIKey: DAUREAJYEYAIKC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.47, ALogP 2.65, HBA 6, HBD 1, PSA 73.74, QED 0.74
Compound (SMILES): CCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21
InChIKey: UQJIGZLQFXALLE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.38, ALogP 2.83, HBA 9, HBD 1, PSA 135.01, QED 0.41
Compound (SMILES): O=C1C=C(NCc2ccc(Cl)c(Cl)c2)C2(CCCCC2)O1
InChIKey: HWTNHKCXYMDSPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.22, ALogP 4.23, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C(CCc1nnc2c(n1)CCCC2)Cc1nnc2c(n1)CCCC2
InChIKey: ZRWCAMFKPMJKTC-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.43, ALogP 2.38, HBA 6, HBD 0, PSA 77.34, QED 0.79
Compound (SMILES): Nc1cccnc1Sc1cc(Cl)c(Cl)cc1Cl
InChIKey: YAOQBIXSQAUGGK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.62, ALogP 4.78, HBA 3, HBD 1, PSA 38.91, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cccc2c(Cl)ccnc12
InChIKey: AOATVJLAFLBGPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.6, ALogP 2.8, HBA 3, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): CSc1nsc(SCC(=O)Oc2ccc(NC(C)=O)cc2)n1
InChIKey: WYXLBPTZZJUUSF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.47, ALogP 2.92, HBA 8, HBD 1, PSA 81.18, QED 0.48
Compound (SMILES): CCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SGNIXJCUFHSJEL-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2333]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 344.44, ALogP 2.17, HBA 6, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): COC(=O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1
InChIKey: MULVGAYILCYSPO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.83, ALogP 3.71, HBA 5, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C1CCCO1
InChIKey: LCIZNURUWMASGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 2.73, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCC(Cc2ccccc2)CC1
InChIKey: UHWQCEPDAVOTFM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.65, ALogP 2.26, HBA 5, HBD 0, PSA 79.39, QED 0.63
Compound (SMILES): Cc1nnc2sc(-c3csc4c3CCCC4)nn12
InChIKey: PVRJKRPYWFUCNB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.39, ALogP 3.1, HBA 6, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCCn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIKey: ZCDLCNNOJNRLEJ-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 347.38, ALogP 2.94, HBA 5, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2cccc3ccccc23)c1
InChIKey: SLAZJGZRDWUMRR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 304.35, ALogP 3.84, HBA 3, HBD 2, PSA 62.18, QED 0.43
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: PWAJCFGQHHRUJH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.46, ALogP 3.15, HBA 9, HBD 2, PSA 162.14, QED 0.2
Compound (SMILES): CCCOC(=O)/C(=C\C=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: OAGKLZAKVHNOBE-MKILNOHCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 3.56, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIKey: WSXBAXLEVDIJGF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 2.96, HBA 6, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O
InChIKey: DVOZOHPFZNCFDJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.41, ALogP 3.05, HBA 5, HBD 2, PSA 56.13, QED 0.84
Compound (SMILES): CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: AVSSLMKBZWUXBN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.62, ALogP 2.55, HBA 8, HBD 0, PSA 90.09, QED 0.38
Compound (SMILES): Cc1nc2cc(NC(=O)N3c4ccccc4CC3C)ccc2o1
InChIKey: CMTQUJXBXDGRRR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.35, ALogP 4.12, HBA 3, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): c1cncc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: PEXBPLITWLOELY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.24, ALogP 1.72, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)Oc2ccccc21)NCc1ccco1
InChIKey: WUSGJLATVVBPNA-UDWIEESQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.39, ALogP 3.5, HBA 4, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): Cc1nc(SCc2ccc(Cl)c(Cl)c2)ncc1C(=O)O
InChIKey: PIESQQJVJBCHDV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.21, ALogP 4.08, HBA 4, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: PVBRULDDFBPVHE-WYMLVPIESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.51, ALogP 3.78, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1
InChIKey: BRORYMBJVUOZAW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 2.86, HBA 6, HBD 2, PSA 109.86, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: UQDAGNYDBCICLZ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 2.71, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cc1cc(Br)ccc1OCc1nc(-c2cccnc2)no1
InChIKey: LEBZTMQTAAZFJU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 346.18, ALogP 3.78, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): C=CCn1c(-c2cccs2)nc2ccccc21
InChIKey: BOIULSZITPGODO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.33, ALogP 3.95, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(N)=O)c(Cl)cc12
InChIKey: LSMPBVAOTPDDLQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.69, ALogP 1.87, HBA 4, HBD 1, PSA 82.53, QED 0.87
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IUIVVSQUZWZUMA-XRCYRVQWSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 631.8, ALogP 4.02, HBA 8, HBD 1, PSA 101.31, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)no1
InChIKey: NEWJHSZFLJTXCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.47, ALogP 4.55, HBA 6, HBD 1, PSA 82.06, QED 0.54
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N
InChIKey: UACUPGDFGUTYOY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.46, ALogP 0.98, HBA 8, HBD 1, PSA 150.9, QED 0.79
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)no1
InChIKey: CRTXHVXRSFHBOV-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 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
InChIKey: TZXFZUFEWIBFFR-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 25010 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.44, ALogP 2.47, HBA 7, HBD 3, PSA 117.2, QED 0.56
Compound (SMILES): Cc1cc2ncc(C(=O)Nc3ccsc3C(=O)O)c(C)n2n1
InChIKey: ICBQMUXQZBRNMY-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 316.34, ALogP 2.36, HBA 6, HBD 2, PSA 96.59, QED 0.77