lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(C)c1
InChIKey: CLAXNEXHGNUKBG-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 269.3, ALogP 2.18, HBA 4, HBD 1, PSA 77.57, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3sc4nc(C)cc(C)c4c3=O)CC2C)c1
InChIKey: PITXGJWJCXVBHV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.54, ALogP 3.12, HBA 6, HBD 0, PSA 58.44, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1OC
InChIKey: BJPFAUBYKPJOIX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 422.45, ALogP 2.04, HBA 9, HBD 2, PSA 130.32, QED 0.44
Compound (SMILES): CCOC(=O)N(c1ccccc1)P1(=S)OCCO1
InChIKey: YDUZYYRXLIRTGX-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.28, ALogP 2.92, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: WPERJXXCCYEUBY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 3.48, HBA 6, HBD 1, PSA 85.84, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NNc2nc3ccccc3nc2C(F)(F)F)cc1
InChIKey: BUQDPBBJVBEEBI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.37, ALogP 3.26, HBA 5, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): N=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: NGVUEBALZWISSV-SCORJZKRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 431.9, ALogP 5.9, HBA 4, HBD 1, PSA 69.66, QED 0.52
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1Cc1ccccc1
InChIKey: QWYCLJHSXSWRRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.33, ALogP 3.18, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCC4)cc1
InChIKey: QZZLKYIXAJGCOH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.37, ALogP 3.08, HBA 5, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): Cc1cc2nc(-c3cccnc3SCC(=O)NCc3ccco3)[nH]c2cc1C
InChIKey: BFJFBFZUMCMFKG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.48, ALogP 4.24, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccc(OC)c(OC)c1
InChIKey: JKEPPLHSIPWWKH-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 32613 nM (pChEMBL 4.489999771118164)
Descriptors: MW 399.45, ALogP 4.81, HBA 6, HBD 0, PSA 58.4, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C/C(=O)c1cccs1
InChIKey: DTQVSLRQCBCDCV-NTMALXAHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.3, ALogP 2.97, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: CQRCDHRWALTPAG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.55, ALogP 3.51, HBA 6, HBD 0, PSA 63.37, QED 0.48
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)c1
InChIKey: DPXONMGMDOLANB-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 510.44, ALogP 5.37, HBA 3, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): c1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: VZTALPISVQFMIG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.4, ALogP 3.28, HBA 8, HBD 0, PSA 70.77, QED 0.55
Compound (SMILES): COC(=O)c1ccc(C23CC2(C(NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C3)cc1
InChIKey: NDNWTFXUTFHCEG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.54, ALogP 5.76, HBA 3, HBD 1, PSA 55.4, QED 0.25
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)CC2)cc1
InChIKey: SLADHNDVHKCEFU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.54, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)OCC(=O)c1cc2ccccc2o1
InChIKey: BUCOFPLQJZFKOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.28, ALogP 2.81, HBA 5, HBD 0, PSA 61.44, QED 0.55
Compound (SMILES): COc1cccc(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1OC
InChIKey: ULIGHJUTGRUJAK-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 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIKey: HSJCLUDQCDKMOW-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 459.44, ALogP 5.45, HBA 4, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1oc(C)nc1C
InChIKey: QDTHQOSTOYYFHN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.71, ALogP 3.21, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
InChIKey: LMNZTLDVJIUSHT-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.33, ALogP 2.49, HBA 6, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: CWFMAHVSOBKHGW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.5, ALogP 1.76, HBA 7, HBD 1, PSA 80.87, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: JMORYDPFQCYQGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.5, ALogP 4.43, HBA 8, HBD 1, PSA 107.04, QED 0.45
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1Br
InChIKey: CQGFBFQVJSEHDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.16, ALogP 4.36, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: OCMFSQMNSIPSJS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.27, ALogP 2.03, HBA 6, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): Oc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: XIUNLLKWPRXLSS-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 297.38, ALogP 2.96, HBA 5, HBD 1, PSA 49.25, QED 0.79
Compound (SMILES): N#CCSc1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3
InChIKey: ZANFIYGTJFWZAE-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 363.45, ALogP 3.48, HBA 7, HBD 1, PSA 87.1, QED 0.7
Compound (SMILES): Cc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: YUQLAZKXJUHBQP-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 431.52, ALogP 4.98, HBA 7, HBD 1, PSA 81.76, QED 0.35
Compound (SMILES): c1csc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: XREICUDMBRWIFD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.39, ALogP 4.74, HBA 4, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): COc1ccc(N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: PWBXQAFXEBOSQR-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 414.45, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Nc1ccccc1SC(C[N+](=O)[O-])c1ccccc1
InChIKey: DWNNEKXCXZHDQF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.35, ALogP 3.38, HBA 4, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): CCn1c(C(=O)N2CCCC(C(=O)NCCc3ccc(C)cc3)C2)cc2sccc21
InChIKey: FTYHOMDFAYMDGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.58, ALogP 4.24, HBA 4, HBD 1, PSA 54.34, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: XNWGEYRBSPQZBB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.45, ALogP 3.41, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): O=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIKey: FANKDNLKQLGNPO-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 472.5, ALogP 3.83, HBA 7, HBD 0, PSA 66.63, QED 0.45
Compound (SMILES): COc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O
InChIKey: AFSYGXXHPUAUDS-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 322.36, ALogP 2.39, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: MOUUKMBXQLNVHK-LJQANCHMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.48, ALogP 3.78, HBA 8, HBD 1, PSA 91.16, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIKey: ULFCKZVHNLJQOA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 442.45, ALogP 3.32, HBA 8, HBD 0, PSA 77.55, QED 0.47
Compound (SMILES): S=C(NNc1ccc2ccccc2c1)NC1CCCCC1
InChIKey: NFNTVINKRQXSOP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.44, ALogP 3.96, HBA 2, HBD 3, PSA 36.09, QED 0.59
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1
InChIKey: JHONAAPETLFWPL-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 404.39, ALogP 3.82, HBA 5, HBD 0, PSA 62.47, QED 0.65
Compound (SMILES): Nc1[nH]c(N=Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc12
InChIKey: MSLGDJPJOQVYIR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3472 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.38, ALogP 5.43, HBA 5, HBD 2, PSA 79.42, QED 0.49
Compound (SMILES): CN(C)c1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1
InChIKey: OLUNTPOWJDQIQS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.58, ALogP 4.12, HBA 5, HBD 1, PSA 82.08, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccn1
InChIKey: CFFKWZMLWPANQE-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 223.23, ALogP 2.24, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc23)cc1
InChIKey: WNBASYGWYGQUHA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.56, ALogP 4.96, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
InChIKey: NEVMOMRLRQYLOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 4.92, HBA 6, HBD 2, PSA 84.98, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1ccccc1
InChIKey: NIKOGSHEFBGJHR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.37, ALogP 4.17, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: RXUODGUHFUWEGU-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 394.46, ALogP 3.14, HBA 8, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): COc1cccc(CSc2nc3ccccc3[nH]2)c1
InChIKey: LAWRJWNPRQNQIW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): N#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2
InChIKey: HSYQDFBBIQXQIR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.46, ALogP 3.27, HBA 7, HBD 1, PSA 123.96, QED 0.6
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2c1CCCC2
InChIKey: SVWIIRUCJGMRDH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.46, ALogP 3.97, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)c1
InChIKey: PXSUXVMSRROECL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1
InChIKey: ZARDQFVCGYZNMP-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 469.95, ALogP 4.24, HBA 5, HBD 0, PSA 91.19, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)o1
InChIKey: LDPHYYSRZOMQRU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.13, ALogP 4.07, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): Cc1ccc2oc(-c3ccco3)nc2c1
InChIKey: MXIKTLQNGRXWBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.21, ALogP 3.4, HBA 3, HBD 0, PSA 39.17, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1
InChIKey: MSKCFCIHTYJLFT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.44, ALogP 3.89, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)no1
InChIKey: TYBBHDPTXSRXQF-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.87, ALogP 4.81, HBA 6, HBD 1, PSA 82.18, QED 0.48
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCCC(Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O
InChIKey: GVMQVAYHFJDREY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 471.92, ALogP 4.43, HBA 8, HBD 0, PSA 94.76, QED 0.52
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O
InChIKey: JVKOWQUBCRORPV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.48, ALogP 1.53, HBA 9, HBD 1, PSA 105.55, QED 0.57
Compound (SMILES): N#Cc1c(NC(=O)CSc2ncnc3sccc23)oc(-c2ccco2)c1-c1ccco1
InChIKey: ORWHTYLDPAUTTC-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.49, ALogP 5.41, HBA 9, HBD 1, PSA 118.09, QED 0.27
Compound (SMILES): Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIKey: HLELAZYVDOWEMG-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 462.53, ALogP 2.96, HBA 7, HBD 2, PSA 98.3, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LCNZCPVCFOQWCP-IQVNUPNUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 629.68, ALogP 5.53, HBA 5, HBD 0, PSA 71.85, QED 0.25
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: IUXZVUOWTSAGQG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.37, ALogP 5.55, HBA 4, HBD 0, PSA 42.16, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: UOKAEZHXFOZPJF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 568.64, ALogP 4.26, HBA 9, HBD 2, PSA 164.5, QED 0.23
Compound (SMILES): O/C(=C\c1nc2ccccc2nc1/C=C(\O)c1ccccc1)c1ccccc1
InChIKey: ISVBYKIJCLSXCY-MPKYGIEOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.42, ALogP 5.74, HBA 4, HBD 2, PSA 66.24, QED 0.45
Compound (SMILES): Sc1nnc(Nc2ccccc2Cl)s1
InChIKey: DXNZMIGMBVWIRQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.74, ALogP 3.22, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NC(c2ccccc2)c2ccccc2)c1
InChIKey: YWOOXOMNPREAPY-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.44, ALogP 6.19, HBA 1, HBD 2, PSA 24.39, QED 0.31
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)Nc5ccc(Cl)cc5)(O4)C3C2=O)cc1
InChIKey: WZOZJSHHCQGURG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.95, ALogP 3.86, HBA 4, HBD 2, PSA 71, QED 0.24
Compound (SMILES): O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1
InChIKey: BPFNSELFCTXMPT-IWIPYMOSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.96, ALogP 5.13, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc21
InChIKey: HTXSMWHNEDNCJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.41, ALogP 3.5, HBA 5, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): Cn1cccc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: GNAGWEDDDIFCBO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.37, ALogP 4.09, HBA 3, HBD 0, PSA 22.75, QED 0.56
Compound (SMILES): O=C(CCCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: BKPWEVSDHWXMJC-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.34, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COCCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: LDYLOSPDKCFVID-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 2.77, HBA 5, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: LKMUXDJRCIBCRA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 409.53, ALogP 4.47, HBA 4, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NCc2cccs2)cc1
InChIKey: HRZFDUKLBGMGJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.44, ALogP 3.52, HBA 5, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)nc1
InChIKey: GIPWTAARRLBXFR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 48604 nM (pChEMBL 4.309999942779541)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: AFIBHUSAXJIJHX-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)c(C)c1
InChIKey: CQFLMTWHDNVNJJ-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 366.44, ALogP 3.85, HBA 5, HBD 1, PSA 83.1, QED 0.81
Compound (SMILES): CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: IKGQDFUZZJEFNF-PBQROFAYSA-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 415.49, ALogP 2.68, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc2c(c1)nc1n2CCOC1
InChIKey: WCMPURSUPUARDV-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 451.49, ALogP 3.58, HBA 7, HBD 1, PSA 91.04, QED 0.45
Compound (SMILES): O=C1CCCCCN1Sc1ccccc1
InChIKey: HVIHQLGJOGGHSI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  87590 nM (pChEMBL 4.058000087738037)
Descriptors: MW 221.32, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1
InChIKey: YAVQVNLTYPRFDP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 3.52, HBA 4, HBD 2, PSA 85.33, QED 0.9
Compound (SMILES): Cc1sc2nc(C(C)C)nc(SCC(=O)NCc3ccco3)c2c1C
InChIKey: WAHPJBAGIMUMAI-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 375.52, ALogP 4.43, HBA 6, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CCCNC(=O)c1cc(-c2ccco2)on1
InChIKey: PQPQPLLRIIZLAW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 220.23, ALogP 2.07, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.38, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: AYDYLYXVAHBVDG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.6, ALogP 4.79, HBA 8, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc1OC
InChIKey: QYCVDBLOBXNXBL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.42, ALogP 4.61, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): COc1ccc(CCn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: PRKMMHFTUQIEOW-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.35, ALogP -0.04, HBA 8, HBD 3, PSA 119.96, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIKey: UDLFNRJYXKFBGE-LDADJPATSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 388.38, ALogP 4.05, HBA 4, HBD 2, PSA 99.85, QED 0.52
Compound (SMILES): CCOc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1F
InChIKey: SFFOHAQCMQMWJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.32, ALogP 5.88, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): COc1ccc2c(c1)nc(O)c1sc3ccccc3c12
InChIKey: GPCQYADOLCARPD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2494 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.34, ALogP 4.32, HBA 4, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccc(CC)cc2)sc(C)c1C
InChIKey: UWKZXRLCTBZTKT-UHFFFAOYSA-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 = 1640.88 nM (pChEMBL 5.789999961853027)
Descriptors: MW 457.62, ALogP 4.95, HBA 6, HBD 3, PSA 79.79, QED 0.42
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: JVIBPZDFURLCRP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.41, ALogP 2.37, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1ccnc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIKey: ZYDWRNHCAYNNMW-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 23570 nM (pChEMBL 4.630000114440918)
Descriptors: MW 292.28, ALogP 2.75, HBA 7, HBD 0, PSA 112.06, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-CQSZACIVSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83