lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: VXYMRKYTZIUXAG-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 458.82, ALogP 5.86, HBA 4, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccco1
InChIKey: KKPUQXQZIFTATQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.87, ALogP 4.05, HBA 4, HBD 2, PSA 57.51, QED 0.81
Compound (SMILES): Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccncc3)ccc12
InChIKey: IULPQALWRPXAAG-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 430.41, ALogP 5.09, HBA 6, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(C)cc4)n3N2C(C)=O)cc1OC
InChIKey: LFWHLISNMRVWNJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.52, ALogP 3.82, HBA 8, HBD 0, PSA 86.55, QED 0.58
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: NYJFWCJPGGMXFZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 285.3, ALogP 2.22, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CC[n+]1ccc(C)c2cc(P(=O)(c3ccccc3)c3ccccc3)ccc21.[I-]
InChIKey: BICUXYFBHHKUJP-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.95, QED 0.39
Compound (SMILES): O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: JROZBVPBTMTIPB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 621 ]
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.49, ALogP 5.38, HBA 7, HBD 1, PSA 90.25, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cn(C4CCCC4)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIKey: BCZCGNDYTGJWHA-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 484.6, ALogP 4.58, HBA 6, HBD 0, PSA 59.71, QED 0.43
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1C
InChIKey: RRLCYMHLEPXIRN-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 417.56, ALogP 3.49, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1N
InChIKey: MNGVORPYHMNFDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 2, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1
InChIKey: UKSDIBCTABSJOG-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 364.39, ALogP 3.61, HBA 6, HBD 2, PSA 93.19, QED 0.54
Compound (SMILES): COc1ccc2c(c1)N=C(c1cccnc1)N=C(c1ccc(F)cc1)N2
InChIKey: VVTNUFOZIJCNFP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.37, ALogP 4.18, HBA 5, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CCCSc1nsc(SCCC)c1C(N)=O
InChIKey: SNFOBQQAYKYOQZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.45, ALogP 3.25, HBA 5, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: LNLUUHHZBFYLCF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.22, ALogP 4.14, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): Cn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1
InChIKey: AFPNNTBXPQTGNQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.49, ALogP 4.45, HBA 7, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: AZEPAMOXAPZAQY-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 426.51, ALogP 3.71, HBA 6, HBD 0, PSA 94.58, QED 0.54
Compound (SMILES): CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1NCC1CC1
InChIKey: XYTGCOQWQYPXQL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.47, ALogP 4.11, HBA 6, HBD 1, PSA 60.68, QED 0.68
Compound (SMILES): Cc1cc2cc(C#N)c(NCCN=C(S)NCCCN3CCOCC3)nc2cc1C
InChIKey: HZYMPQHYLSHNNP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.59, ALogP 2.73, HBA 6, HBD 3, PSA 85.57, QED 0.26
Compound (SMILES): O=S(=O)(CCNCc1cccs1)c1ccc(Cl)cc1
InChIKey: PFQFZCFNQQOYBU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.85, ALogP 2.97, HBA 4, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2cc1O
InChIKey: QJNXRTWGRGCAAS-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.55, ALogP 3.34, HBA 10, HBD 2, PSA 115.05, QED 0.39
Compound (SMILES): C=C(CC1(CNP(=O)(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: IDBYWZZJVBKLTC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.46, ALogP 5.39, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccs1
InChIKey: QSBKHLSLBKPGBU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.47, ALogP 3.48, HBA 4, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCCCN=C(S)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: NXXWNGIQSCPJMG-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.39, ALogP 1.71, HBA 2, HBD 1, PSA 18.84, QED 0.34
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3)nc2C1
InChIKey: HRYGWQGTSUEQIC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 300.38, ALogP 3.55, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(C2(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: AUJYUJIIDPDHHI-XPWSMXQVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  18150 nM (pChEMBL 4.741000175476074)
Descriptors: MW 544.56, ALogP 5.21, HBA 4, HBD 4, PSA 132.8, QED 0.2
Compound (SMILES): CC(C)=C1C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(Cc3ccccc3)[C@H]21
InChIKey: NFPVHTLSSCPGSZ-CPBHLAHYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 5.48, HBA 3, HBD 0, PSA 57.69, QED 0.33
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: HXHBRURELDARDD-NHYRXDMKSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.56, ALogP 2.17, HBA 6, HBD 0, PSA 101.06, QED 0.44
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(NN=C2CCCCC2)n1
InChIKey: JZNQMJPTPNEBMF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.42, ALogP 4.65, HBA 6, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): O=C1/C(=C/c2ccccc2)[C@@H](NC2CCCCC2)c2ccccc21
InChIKey: XJDKPLZUXCIMIS-MEPUESOJSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.43, ALogP 4.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccccc2)cc1
InChIKey: LJHPZZGRGZLJAI-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 397.5, ALogP 2.69, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N
InChIKey: UAIUNKRWKOVEES-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 240.35, ALogP 3.75, HBA 2, HBD 2, PSA 52.04, QED 0.75
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCc1ccco1
InChIKey: SWUHKONRCGAIOS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 280.78, ALogP 3.95, HBA 2, HBD 2, PSA 37.53, QED 0.51
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N
InChIKey: YBKQOWQTXAYIGN-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 416.49, ALogP 2.41, HBA 7, HBD 2, PSA 105.14, QED 0.37
Compound (SMILES): O=C1CC(=O)N(Cc2ccco2)C(=S)N1
InChIKey: IBTFXINCHABEJP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.24, ALogP 0.41, HBA 4, HBD 1, PSA 62.55, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1
InChIKey: UCYXGLLCSOHXDG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.48, ALogP 2.98, HBA 5, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CC(C)C(=O)NCCn1ccc2ccccc21
InChIKey: JNIWCLFADGNTLE-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 230.31, ALogP 2.41, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): CC(C)c1ccc(NC(=O)CNCC(c2ccccc2)N(C)C)cc1
InChIKey: VESOLZMCSGPSLG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.48, ALogP 3.64, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)s1
InChIKey: WFMAPXFLJDUTCB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 316.49, ALogP 3.55, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCCN1CCN(C(c2cc3cc(OCC)ccc3nc2O)c2nnnn2C2CCCCC2)CC1
InChIKey: KMZXNCIZLHFHSS-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 479.63, ALogP 3.95, HBA 9, HBD 1, PSA 92.43, QED 0.52
Compound (SMILES): CCn1cnc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2c1=O
InChIKey: YUJCEALHRBHAEI-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. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.53, ALogP 2.47, HBA 8, HBD 0, PSA 76.9, QED 0.62
Compound (SMILES): NCCCCCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: JLUUJHIQVIXTGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.98, ALogP 4.85, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NCCN2CCOCC2)c1
InChIKey: BQPVUNDBXDYENK-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 540.11, ALogP 2.6, HBA 7, HBD 3, PSA 95.17, QED 0.44
Compound (SMILES): Cc1cc(N2CCOCC2)ncc1[N+](=O)[O-]
InChIKey: FZTHRNFPVUIJJD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.23, ALogP 1.13, HBA 5, HBD 0, PSA 68.5, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)OCc3ccccc3)c3ccco3)CC2)cc1
InChIKey: UKRVAPHXMPOASZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.52, ALogP 4.08, HBA 6, HBD 1, PSA 67.18, QED 0.58
Compound (SMILES): CC1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIKey: NQLGNUDZYAUBPL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.42, ALogP 3.59, HBA 5, HBD 1, PSA 97.39, QED 0.85
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1
InChIKey: VDCZKNKYGSOCFS-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 459.57, ALogP 2.6, HBA 7, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12
InChIKey: VFZOFTPXFMRPBX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.45, ALogP 3.31, HBA 9, HBD 0, PSA 91.9, QED 0.42
Compound (SMILES): C=CCOC(=O)NC(c1ccc(F)c(F)c1)C(C(=O)CCl)C(=O)OC
InChIKey: ORWDTNZMDJHHLX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.76, ALogP 2.52, HBA 5, HBD 1, PSA 81.7, QED 0.33
Compound (SMILES): COc1ccccc1OCCCc1c(C)n[nH]c1C
InChIKey: UWMSCFRJNQCGGZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.34, ALogP 3.05, HBA 3, HBD 1, PSA 47.14, QED 0.81
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(C(N)=O)CC1
InChIKey: FWNRLNIZKQWZFW-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 436.9, ALogP 4.15, HBA 6, HBD 1, PSA 105.38, QED 0.62
Compound (SMILES): Nc1c2c(nc3sc4c(c13)CCCC4)-c1ccccc1CC2
InChIKey: QDXAWXXELADXKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.43, ALogP 4.52, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NCc1cc(Br)cs1
InChIKey: PCGGDOHJVPLJOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.24, ALogP 3.27, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCn1cc(C(=O)NCCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.Cl
InChIKey: USCSIWHIJAHVHW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.53, ALogP 1.59, HBA 6, HBD 1, PSA 60.82, QED 0.69
Compound (SMILES): CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
InChIKey: BIXJFIJYBLJTMK-BMIGLBTASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): Cn1c(SCCOc2ccccc2F)nc2ccccc2c1=O
InChIKey: TVTAVFJSSSRAJC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.38, ALogP 3.24, HBA 5, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): Cc1occc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QAESSJMBZMDWCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.22, ALogP 3.86, HBA 3, HBD 0, PSA 36.69, QED 0.83
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: GVURQRCLHKGRCG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.59, ALogP 6, HBA 5, HBD 2, PSA 79.9, QED 0.31
Compound (SMILES): CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O
InChIKey: XTONMKJWXCEIEE-CMDGGOBGSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 240.26, ALogP 1.56, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O
InChIKey: ZKZUQZYHFGMYJW-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 348.38, ALogP 1.79, HBA 4, HBD 3, PSA 112.57, QED 0.76
Compound (SMILES): O=C(NCc1ccco1)c1nc2ccccc2s1
InChIKey: LIQUEPWUXPKLNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.3, ALogP 2.82, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CC(=O)C(=NNc1ccc2c(c1)OCO2)C(C)=O
InChIKey: XGVBWORGFIYSDK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.24, ALogP 1.36, HBA 6, HBD 1, PSA 76.99, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)s1
InChIKey: CLZOZMVUPORLTR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.22, ALogP 4.73, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccccc4)n3)c(C)nc2c1.Cl
InChIKey: QGHXHCVGEFMETR-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 334.45, ALogP 4.69, HBA 5, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): Nc1ccc2nc(SCc3cccc(F)c3)sc2c1
InChIKey: ASFIAMZEHFOCEQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.39, ALogP 4.31, HBA 4, HBD 1, PSA 38.91, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Br)o1
InChIKey: JYLYOHZPIJWQHF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.11, ALogP 2.37, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): CCOc1ccc(/C=C2/SC(=O)NC2=S)cc1
InChIKey: MNAKBGVLXHCDLP-JXMROGBWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.36, ALogP 3.21, HBA 4, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=C(NCCC1=CCCCC1)c1cc2c(s1)CS(=O)(=O)C2
InChIKey: YXZZDXHBBADLKA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 325.46, ALogP 2.8, HBA 4, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIKey: AWWIWXNJNCIQQU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.38, ALogP 3.37, HBA 5, HBD 0, PSA 81.91, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)C3C4C=CC(C4=C(C)C)C3C2=O)c1
InChIKey: CXQNOOYZOVBXRL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.38, ALogP 2.87, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): Cc1c(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)oc2ccccc12
InChIKey: BMYZTNBGRQWJGD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.38, ALogP 5.2, HBA 5, HBD 1, PSA 81.16, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: VXZLRFFNODAIOP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.42, ALogP 4.43, HBA 4, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): CCN(CC)CC.O=C1NC(=S)S/C1=C1\Sc2ccccc2N1CCCS(=O)(=O)O
InChIKey: ICLRYXXYUPRCCF-BBJSDXRSSA-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 388.52, ALogP 2.19, HBA 7, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: JPGDSKDQMJAVDA-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 464.51, ALogP 3.67, HBA 5, HBD 0, PSA 56.75, QED 0.68
Compound (SMILES): Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1
InChIKey: MKHUVTUQPJOAFO-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 = 2944 nM (pChEMBL 5.53000020980835)
Descriptors: MW 389.55, ALogP 5.09, HBA 7, HBD 0, PSA 60.92, QED 0.46
Compound (SMILES): Oc1ccc(O)c2c(O)cccc12
InChIKey: NHEVNUARLCWEED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Tau ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 176.17, ALogP 1.96, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4oc5c(c4c3)CCCC5)ccc21
InChIKey: BTKNCOCAXKQCEZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.55, ALogP 3.43, HBA 5, HBD 1, PSA 96.69, QED 0.66
Compound (SMILES): CCCCCCN1C(=O)NC(=O)/C(=C\NC2CCN(Cc3ccccc3)CC2)C1=O
InChIKey: MLVMSAHZSBXQGQ-CAPFRKAQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.53, ALogP 2.78, HBA 5, HBD 2, PSA 81.75, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1cc2c3c(cccc3c1)C(=O)NC2=O
InChIKey: NHMBUKSMTNSDQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.3, ALogP 0.63, HBA 4, HBD 2, PSA 92.34, QED 0.79
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O
InChIKey: UJMAUFIQSDZHDZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 558.59, ALogP 5.04, HBA 8, HBD 0, PSA 105.93, QED 0.29
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: LFDZVIBSCFKXSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 331.32, ALogP 3.35, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Oc1nc(CSc2nnc(-c3ccccc3)n2C2CCCCC2)nc2ccccc12
InChIKey: DNFFPKBEMIUUBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.54, ALogP 5.39, HBA 7, HBD 1, PSA 76.72, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)NCCN3C(=O)CSC3=O)[nH]c2-c2ccc(C)cc2)cc1
InChIKey: SFJJQQXFNQMFSW-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 480.62, ALogP 4.26, HBA 6, HBD 2, PSA 95.16, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2)c1C
InChIKey: NSYVELCZFDTSSE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.32, ALogP 4.22, HBA 4, HBD 1, PSA 66.81, QED 0.67
Compound (SMILES): CCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)s1
InChIKey: SNMDECQQGXWLIV-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 427.52, ALogP 2.97, HBA 10, HBD 1, PSA 107.71, QED 0.35
Compound (SMILES): CC(C)(C)Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: XZUAMWUIKKNSDI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.34, ALogP 3.03, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): COc1ccc2oc(=N)c(-c3nnc4n3CCCCC4)cc2c1
InChIKey: HRQKZPDYMOIBBH-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 310.36, ALogP 2.91, HBA 6, HBD 1, PSA 76.93, QED 0.79
Compound (SMILES): CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O
InChIKey: RJPJBRVAOGKWOD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.31, ALogP 3.31, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)o2)cc(OC)c1OC
InChIKey: ZJTHFQYLPMJZBQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.49, ALogP 4.26, HBA 8, HBD 0, PSA 100.75, QED 0.41
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)c(C)c4)cs3)cc2)no1.Cl
InChIKey: ZXZIHEMLRVVVBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.55, ALogP 5.27, HBA 7, HBD 2, PSA 97.12, QED 0.42