lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(O)c(O)cc2c1oc1c3ccccc3oc(=O)c21
InChIKey: ZDSBVGNINXQGCZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.25, ALogP 3.11, HBA 6, HBD 2, PSA 93.04, QED 0.41
Compound (SMILES): CCCOCc1ccc(O)c2ncccc12
InChIKey: DQZHKQYVEGZFRE-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 217.27, ALogP 2.87, HBA 3, HBD 1, PSA 42.35, QED 0.8
Compound (SMILES): Brc1cccc(OCCN2CCc3ccccc3C2)c1.Cl
InChIKey: SALVKUUMGAVQED-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.24, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccc4c(c3c2C)C(=O)CC(C)(C)O4)cc1OC
InChIKey: LJWOEFKJFOHZIQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.44, ALogP 4.75, HBA 6, HBD 1, PSA 87, QED 0.67
Compound (SMILES): COC(=O)[C@H]1C(OC)[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]21
InChIKey: QEVHRUUCFGRFIF-BFKOAQFPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc1OC
InChIKey: JBUIXUNSXNRQMC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 410.43, ALogP 2.81, HBA 7, HBD 2, PSA 129.57, QED 0.55
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)NCCC(C)C)c(=O)c2cc1OC
InChIKey: NPXXTDGGVUKZGE-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 363.41, ALogP 1.26, HBA 6, HBD 2, PSA 102.42, QED 0.74
Compound (SMILES): CC(=O)Nc1ccccc1C=C1c2ccccc2-c2ccccc21
InChIKey: APEYSGYXVOGZJC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.38, ALogP 5.21, HBA 1, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2cccc(F)c2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: KABDPCWQXYWDRZ-MDZDMXLPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.38, ALogP 3.85, HBA 4, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): CCCn1c(N)c(Sc2ccccc2)c(=O)n(CCC)c1=O
InChIKey: BPSNIISFBUZYCL-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 319.43, ALogP 2.56, HBA 6, HBD 1, PSA 70.02, QED 0.89
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nc4cc5c(cc4cc3C)OCO5)o2)cc1
InChIKey: JSIJJODNABETAW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.45, ALogP 4.92, HBA 7, HBD 0, PSA 70.27, QED 0.46
Compound (SMILES): O=c1c2cccc3c2c(nn1-c1ccccc1)-c1ccccc1-3
InChIKey: ISMZWNHRRFNHGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 4.03, HBA 3, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QHDSBEUBQSJMMX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.52, ALogP 2.53, HBA 5, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)NNC(=O)c1cnccn1
InChIKey: HXRSZSHXPMRTAR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 222.25, ALogP 0.28, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): COCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIKey: RJIDYYJEKNRKAY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.44, ALogP 3.03, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): CCN1CN=C(S)N(C(C)c2ccccc2)C1
InChIKey: OHZVZCBIKHMPBE-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 249.38, ALogP 2.59, HBA 3, HBD 1, PSA 18.84, QED 0.83
Compound (SMILES): O=C(Cn1cn[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: FSLXNQCTUZTOPJ-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.34, ALogP 1.75, HBA 8, HBD 0, PSA 142.12, QED 0.24
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: UXDBCFXOVRXVBK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.33, ALogP 3.16, HBA 6, HBD 1, PSA 98.02, QED 0.59
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)Cc3ccccc3)ccc12
InChIKey: UQUMDDZAFRUNFQ-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 293.32, ALogP 3.28, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CN3C(=O)CCn4nc(C)cc43)cc2)cc1
InChIKey: NPXGOHSGKFWVAF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.48, ALogP 3.56, HBA 6, HBD 1, PSA 93.53, QED 0.6
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12
InChIKey: WFMLJWMWQCIDMK-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 445.57, ALogP 3.98, HBA 6, HBD 1, PSA 88.6, QED 0.64
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)c(C)c1
InChIKey: BIDSSJIKAQSCCT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.42, ALogP 3.16, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)N(C)c3ccc(F)cc3)c1CO2
InChIKey: HKYBQAYURUTTHQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.34, ALogP 3.96, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCC1CCCO1
InChIKey: ISAJEGOVYUQJIU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.51, ALogP 1.92, HBA 8, HBD 2, PSA 119.09, QED 0.59
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: GOAVVQBMTILWDO-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 479.88, ALogP 3.44, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: ORLCMZTUUUQDEQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.37, ALogP 1.99, HBA 7, HBD 2, PSA 93.57, QED 0.65
Compound (SMILES): Cc1cc(C)nc(SCCC(=O)N(C)C)n1
InChIKey: QOHMBVSRFLFYJG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 239.34, ALogP 1.66, HBA 4, HBD 0, PSA 46.09, QED 0.59
Compound (SMILES): Cc1nc(SCc2cccnc2)nc(O)c1C
InChIKey: QKBIPZGUXAKWRE-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 247.32, ALogP 2.49, HBA 5, HBD 1, PSA 58.9, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)NC1CCN(C(=O)N2CCOCC2)CC1
InChIKey: AWZAHXRIMBAETN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.5, ALogP 3.39, HBA 3, HBD 2, PSA 73.91, QED 0.82
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1
InChIKey: BCARMDFIWROATH-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 329.35, ALogP 2.41, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): CCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)ccc1OC.O=C(O)C(=O)O
InChIKey: QXTAMJTZZCIRAF-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 334.46, ALogP 2.78, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2
InChIKey: WXIITVMMXUUBJN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.47, ALogP 1.46, HBA 7, HBD 3, PSA 121.64, QED 0.64
Compound (SMILES): O=C(COc1ccccc1)NCc1ccccc1
InChIKey: WPNWGIALOINNCO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.29, ALogP 2.38, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn3cnnc3c3ccccc23)cc1C
InChIKey: CFZYPRZWWYLAKG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.33, ALogP 3.56, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCN(CC)C(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: PEPIPQQWFDMYDN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.37, ALogP 3.6, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: PFLLJWRZXCLDOL-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 494.38, ALogP 2.39, HBA 7, HBD 2, PSA 118.87, QED 0.4
Compound (SMILES): Cc1cccc2nc(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)cn12
InChIKey: KUHLDIAZMOZANS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.83, ALogP 5.22, HBA 3, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): CCCCC(C(=O)OCC)C(N)Cc1ccc(F)cc1.Cl
InChIKey: YCABNIPSEURNBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.37, ALogP 3.07, HBA 3, HBD 1, PSA 52.32, QED 0.75
Compound (SMILES): COc1ccc(CN2CCn3ncc(C(=O)Nc4ccccc4)c3C2=O)cc1
InChIKey: IJHCMRDPLFBMPV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.42, ALogP 2.8, HBA 5, HBD 1, PSA 76.46, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c1
InChIKey: FSKJARRNPAQASN-JXMROGBWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.38, ALogP 2.83, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(N)(=O)=O)cc1
InChIKey: TWBVMOQTLIEEFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.25, ALogP 0.15, HBA 6, HBD 2, PSA 132.13, QED 0.58
Compound (SMILES): CC1C(O)CC2C(C(=O)O)=CO[C@@H](O[C@H]3OC(CO)C(O)C(O)C3O)C21
InChIKey: JNNGEAWILNVFFD-LGGNITMTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.36, ALogP -2.24, HBA 9, HBD 6, PSA 166.14, QED 0.32
Compound (SMILES): Cc1cccc2nc(CSc3nc4ccccc4[nH]3)cn12
InChIKey: RWRWRNYXEIXRAR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 294.38, ALogP 3.81, HBA 4, HBD 1, PSA 45.98, QED 0.58
Compound (SMILES): CCOCCn1c(CN2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ZVRGVYNNVSRCHX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.48, ALogP -0.39, HBA 9, HBD 0, PSA 77.53, QED 0.61
Compound (SMILES): Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccccc2)n1
InChIKey: BEGXMRKCXODKKY-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 375.48, ALogP 2.52, HBA 7, HBD 2, PSA 83.2, QED 0.68
Compound (SMILES): Clc1ccccc1-c1nc2ccccc2c2nc3ccccc3n12
InChIKey: LYNSDQPITKSTQY-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 329.79, ALogP 5.36, HBA 3, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ncn[nH]1
InChIKey: AAJFRQZOLGOAOP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.96, ALogP 3.22, HBA 4, HBD 1, PSA 78.95, QED 0.49
Compound (SMILES): Cc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c1C
InChIKey: DPUIKMAJAAPJQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.37, ALogP 3.13, HBA 5, HBD 0, PSA 62.76, QED 0.64
Compound (SMILES): Nc1cc(N)nc(SCC(=O)N2CCc3ccccc32)n1
InChIKey: NBRQJPAXNRVEIV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.38, ALogP 1.32, HBA 6, HBD 2, PSA 98.13, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)CC
InChIKey: QJCGIXVMQIHNNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 2.98, HBA 5, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): CN(C(=O)CSc1nc(C2CC2)nc2ccccc12)c1nc(-c2ccccc2)cs1
InChIKey: CSOKDSKQXUGLQF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.57, ALogP 5.39, HBA 6, HBD 0, PSA 58.98, QED 0.3
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)c(C)c2)n1
InChIKey: BKYITDLZXGFAIG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.57, ALogP 4.44, HBA 8, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C(C)(C)C
InChIKey: HGTPAVLIAVIEHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.36, ALogP 3.11, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1
InChIKey: YAONLCFJSZRYBI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.5, ALogP 3.35, HBA 6, HBD 0, PSA 64.43, QED 0.45
Compound (SMILES): COC(=O)Cc1ccc(NC(=S)N2CCN(c3cccc(O)c3)CC2)cc1
InChIKey: VCJCJBNRGRCLHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.49, ALogP 2.63, HBA 5, HBD 2, PSA 65.04, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(Br)n1
InChIKey: RYWAPHHYLSVHRN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.15, ALogP 2.77, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCC1CCCC1
InChIKey: RFZFMINHONWKOW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.4, ALogP 3.4, HBA 5, HBD 1, PSA 73.86, QED 0.77
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1
InChIKey: VAVDYIMQDLYGBY-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 475.57, ALogP 2.54, HBA 10, HBD 1, PSA 109.38, QED 0.47
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccncc3)no2)cc1OCC
InChIKey: MMKXHTDCKLZHIM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 3.6, HBA 6, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): CCCOc1ccc(C2C3=C(O)c4ccccc4C3=Nc3nc(N)nc(O)c32)cc1
InChIKey: VUUWKHLGVLJFPT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.44, ALogP 4.1, HBA 7, HBD 3, PSA 113.85, QED 0.61
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCOCC1
InChIKey: ARUGZOLNXRCXPB-VKAVYKQESA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Molecular Level Experiments of Targeting LC3B : By constructing a prokaryotic expression system, the LC3B protein was expressed and purified, and a preliminary screening and verification platform was established using fluorescence polarization experiments to determine the activity of synthesized small compound libraries.The recombinant protein GST-LC3B (final concentration 180 nM, SEQ ID NO: 1) and N-terminal FITC-labeled peptide (SEQ ID NO: 2, final concentration 18 nM) were placed in the FP buffer (50 mM HEPES pH 7.5, 0.1 mg/mL BSA and 1 mM DTT), to which a compound serially diluted with the FP buffer was added. Then the resulting mixture was incubated at 25° C. in the dark. The fluorescence polarization value (PerkinElmer Envision, emission wavelength 480 nm; absorption wavelength 535 nm) was monitored, and the IC50 value was calculated using the GraphPad Prism 6.0 program.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.41, ALogP 1.51, HBA 5, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): Clc1ccccc1OCc1nnc(-c2ccccc2)o1
InChIKey: COWLYSYHQRZITH-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 286.72, ALogP 3.97, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): O=C(N/C(=C/c1cccnc1)C(=O)N1CCCCCC1)c1cccc(Br)c1
InChIKey: TZMFBTKUNYWRFW-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.33, ALogP 4.02, HBA 3, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(C)=O)s2)cc1
InChIKey: AYWKXQFAHUHOGS-VMPITWQZSA-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 275.33, ALogP 2.68, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1
InChIKey: XUBAURFPEIALIN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 2.04, HBA 6, HBD 1, PSA 117, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1
InChIKey: YRLKXSBNVJIYTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.32, ALogP 0.29, HBA 5, HBD 0, PSA 75.76, QED 0.8
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)cc1
InChIKey: QXYDLFVIIKMZRG-SXGWCWSVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.51, ALogP 2.27, HBA 6, HBD 1, PSA 100.62, QED 0.73
Compound (SMILES): CCCCOc1ccccc1NC(=O)Cn1c(-c2cncs2)nc2ccccc21
InChIKey: XJVNVIWGMQJSBK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.51, ALogP 4.98, HBA 6, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(Cc4ccc(-c5ccccc5)cc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1
InChIKey: KJOIRNUOPVSAQC-RBPYKKFPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 585.71, ALogP 10.06, HBA 1, HBD 0, PSA 3.24, QED 0.19
Compound (SMILES): Cc1ccnc(NC(c2cc(C)ccc2O)c2ccc3cccnc3c2O)c1
InChIKey: RLGUWGFDXOZRHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.44, ALogP 4.86, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1S(=O)(=O)N(C)C
InChIKey: ZPEIYKWENGGPBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.51, ALogP 3.53, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): COC(=O)c1cn(NC(=O)c2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIKey: RVRXQHHDLOZYBR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.37, ALogP 2.19, HBA 7, HBD 1, PSA 95.86, QED 0.68
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(O)cc2C)c1C#N
InChIKey: BYYFKAJSTZBQDN-AATRIKPKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.41, ALogP 3.83, HBA 6, HBD 2, PSA 68.94, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(Cc2ccccc2)CC1.Cl
InChIKey: PXQUPKQQGFCMFO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 529.71, ALogP 2.31, HBA 7, HBD 1, PSA 85.43, QED 0.51
Compound (SMILES): Cc1ccc2ccccc2c1[N+](=O)[O-]
InChIKey: IZNWACYOILBFEG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 187.2, ALogP 3.06, HBA 2, HBD 0, PSA 43.14, QED 0.51
Compound (SMILES): O=C(CCC(=O)c1cccs1)NCc1ccncc1
InChIKey: OPPZQLXIBPXHHF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.35, ALogP 2.42, HBA 4, HBD 1, PSA 59.06, QED 0.82
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: VUPXFPKISNJNJD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.59, ALogP 4.17, HBA 4, HBD 3, PSA 87.3, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)c(Cl)c2)cc1
InChIKey: UDIWFBLSKQCCBY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.95, ALogP 4.52, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(C)CC3)nc(N)c2c(N)n1
InChIKey: ZRIWFNVWTLGLEO-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 313.37, ALogP 0.43, HBA 8, HBD 2, PSA 117.32, QED 0.82
Compound (SMILES): CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O
InChIKey: JDIRFGIVSDSSAP-XMHGGMMESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.63, ALogP 4.62, HBA 8, HBD 0, PSA 71.06, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)N(C)CCS3)cc1
InChIKey: JIKCQEIDGFNSMU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.41, ALogP 3.49, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): C[n+]1ccc(-c2ccncc2)cc1.[I-]
InChIKey: FYDHONWPYXLQDF-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 171.22, ALogP 1.57, HBA 1, HBD 0, PSA 16.77, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: BULBJUAFKSMUHB-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 367.62, ALogP 5.55, HBA 3, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(C)CC2)cc1Br.Cl
InChIKey: QQUTVGIRIGGJBA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 326.24, ALogP 1.94, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: HFJIXBZFYLUQJE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.39, ALogP 3.48, HBA 6, HBD 1, PSA 77.25, QED 0.69