lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=C2C[C@]3(O)COc4cc(O)ccc4C3=C2C=C1O
InChIKey: MLWIYODOURBGPI-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.27, ALogP 1.62, HBA 5, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): CC(C)c1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: DOQZLYHJAPRIQA-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 360.49, ALogP 3.97, HBA 5, HBD 1, PSA 97.39, QED 0.86
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIKey: DFLRUMRQZKFKRX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.41, ALogP 3.54, HBA 5, HBD 0, PSA 69.67, QED 0.56
Compound (SMILES): COc1cc(Cl)ccc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIKey: RORPXDNXKUJQBQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.07, ALogP 4.98, HBA 5, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccsc2)C2=C(O)CCCC2=N1
InChIKey: DHMPJIFRFGHPSP-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 358.46, ALogP 3.42, HBA 5, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc2c(c1)OCO2
InChIKey: AJFCJUXKVQREAZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.53, ALogP 3.94, HBA 7, HBD 1, PSA 70.31, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)C2(CC(C)C)C=CCN2C(=O)c2ccccc2)o1
InChIKey: ILMHCVHOTNVPAI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.46, ALogP 3.7, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCC2(CC1)OCCO2
InChIKey: JJCUKKLIDHDBEB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.39, ALogP 1.83, HBA 6, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): O=C(NN1C(=O)c2cc(Br)ccc2NC1c1c(O)ccc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: XXJPNNUTBSHKEF-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 532.35, ALogP 4.95, HBA 6, HBD 3, PSA 100.13, QED 0.35
Compound (SMILES): CCSc1nc2c(c(=O)n1Cc1ccccc1)SC(C)C2
InChIKey: JGCOOJKSNPWWAC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.47, ALogP 3.44, HBA 5, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): O=S(=O)(NCCSCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2
InChIKey: PNPRKQFGNGQFGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.37, ALogP 3.98, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): COc1cccc(-c2cc(NCc3ccccc3OC)ncn2)c1
InChIKey: MWWKSUWOTCVNTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2nc(N)c(C#N)c(-c3cccs3)c12
InChIKey: UBLCHLNCMIOPPV-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 349.39, ALogP 4.05, HBA 6, HBD 1, PSA 80.52, QED 0.59
Compound (SMILES): CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
InChIKey: ZZMVLMVFYMGSMY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.4, ALogP 5.28, HBA 2, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1
InChIKey: DONUNJOIFXVPPU-AQTBWJFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.46, ALogP 3.94, HBA 6, HBD 1, PSA 92.78, QED 0.29
Compound (SMILES): Cc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: WECSMEKBFPEVLX-NQCCGESRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.44, ALogP 4.57, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): COCCCn1c(SCCc2ccccc2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: LSKBCVDSVVEBSP-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 413.54, ALogP 3.9, HBA 7, HBD 1, PSA 69.36, QED 0.31
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: OFDGTKZSUYFKKW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.5, ALogP 3.41, HBA 6, HBD 1, PSA 105.4, QED 0.59
Compound (SMILES): CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIKey: JPWYQLPVJGLXKM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 305.39, ALogP 2.44, HBA 5, HBD 0, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)cc1OC
InChIKey: PLJVQWKFBFPDFI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.47, ALogP 4.13, HBA 9, HBD 1, PSA 88.14, QED 0.56
Compound (SMILES): c1csc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KMAOEZBKYCZOPD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1
InChIKey: NGBVGMMLMUIRFC-DEDYPNTBSA-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 452.51, ALogP 4.71, HBA 5, HBD 2, PSA 100.06, QED 0.31
Compound (SMILES): CCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
InChIKey: IRFNUUFXOSNMJP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.48, ALogP 2.51, HBA 8, HBD 2, PSA 110.71, QED 0.46
Compound (SMILES): CCn1c(O)c(C(c2ccccn2)c2c(O)n(CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIKey: OMZQFGKSYOGZAG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.52, ALogP 2.15, HBA 9, HBD 4, PSA 128.93, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)o1
InChIKey: AMEKFZSDKNRZRL-FCEKVYKBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.54, ALogP 5.1, HBA 3, HBD 2, PSA 71.34, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C1(CCCC1)C(N)=C2C#N
InChIKey: NFVGRVXAXZDUKO-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  37980 nM (pChEMBL 4.420000076293945)
Descriptors: MW 270.33, ALogP 2.72, HBA 4, HBD 1, PSA 68.27, QED 0.9
Compound (SMILES): COC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1ccc(OC)c(OC)c1
InChIKey: LHQHQGKTYYRGPV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.44, ALogP 1.84, HBA 8, HBD 1, PSA 114.88, QED 0.76
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H]1[C@H]2CC[C@H]([C@H]4CCCN[C@H]42)N1CC3
InChIKey: SBGPASZOVGSOFJ-FHHNZLSQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.44, ALogP 3.23, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: HIQQXKVHODAXPS-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.34, ALogP 3.72, HBA 4, HBD 1, PSA 61.32, QED 0.79
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCO2
InChIKey: KVUZNXBAHZXERW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.42, ALogP 4.94, HBA 5, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: DHOGSIMOMXOMKF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.37, ALogP 3.66, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): CN1C(=O)/C(=C\C(=O)c2cccs2)c2ccccc21
InChIKey: FXRHSOJHHUQOEY-LUAWRHEFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 23070 nM (pChEMBL 4.639999866485596)
Descriptors: MW 269.32, ALogP 2.99, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc(S)n2)cc1
InChIKey: IFHSFJUUGCCKOC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 pre-incubated for 10 mins before L-Trp as substrate addition and measured after 30 mins by colorimetry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 207.32, ALogP 3.41, HBA 3, HBD 1, PSA 12.89, QED 0.71
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1C.Cl
InChIKey: NZPHDGJKYCKSCY-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 452.44, ALogP 5.34, HBA 5, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): Cc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)o1
InChIKey: XXNWZPQLPKUPSC-UVTDQMKNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.37, ALogP 3.19, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): Cc1ncoc1C(=O)Nc1cccc(Cl)c1
InChIKey: MFJFVNWODPRAAL-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 236.66, ALogP 2.89, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIKey: IPXQTEFFIMKQGH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 0, PSA 56.57, QED 0.84
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIKey: FASSYIBSBVFGTC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.46, ALogP 4.35, HBA 5, HBD 0, PSA 62.47, QED 0.59
Compound (SMILES): Cc1ccc(NC2=NC(=O)S/C2=C\c2ccco2)cc1
InChIKey: GWWMHBPEAPAKET-LCYFTJDESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.34, ALogP 4.31, HBA 4, HBD 1, PSA 54.6, QED 0.89
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIKey: LBOPPVHNGFXFDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.49, ALogP 5.08, HBA 5, HBD 2, PSA 72.09, QED 0.68
Compound (SMILES): CCCCNc1nc(N(C)c2ccccc2)nc(-n2ccnc2)n1
InChIKey: KUGLEHGRXKMLME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.04, HBA 7, HBD 1, PSA 71.76, QED 0.67
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: IBPSKUCZHPVVMH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 517.39, ALogP 5.14, HBA 6, HBD 2, PSA 110.28, QED 0.35
Compound (SMILES): O=c1oc2cc(OCc3ccc(F)cc3F)ccc2cc1-c1ccccn1
InChIKey: MDIXPAFNENGCCO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.34, ALogP 4.71, HBA 4, HBD 0, PSA 52.33, QED 0.49
Compound (SMILES): O=Nc1onc(-c2ccc([N+](=O)[O-])cc2)c1NO
InChIKey: DGIMQPVHCNCGEA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.17, ALogP 2.45, HBA 8, HBD 2, PSA 130.86, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1
InChIKey: WBUWVOPSJIIRNJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 409.56, ALogP 3.05, HBA 5, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): Cc1ccccc1-c1cncnc1N(C)Cc1ccco1
InChIKey: HVZAKHYZYHARPZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.34, ALogP 3.68, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): COc1ccc(Oc2ncc3nc(CCc4ccccc4)c(=O)n(C)c3n2)cc1
InChIKey: SBEGJCXHKGNQBB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.31, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCC2
InChIKey: WFAUSMGSYQEJRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 3.2, HBA 5, HBD 0, PSA 73.37, QED 0.82
Compound (SMILES): COc1cc(-c2cccs2)cc(=O)c2c(C)oc(C)c12
InChIKey: QDMVZWDWJDRLQK-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  22671 nM (pChEMBL 4.644999980926514)
Descriptors: MW 286.35, ALogP 4.15, HBA 4, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1
InChIKey: PFKJTFYVTJTMGY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 4.27, HBA 10, HBD 0, PSA 79.26, QED 0.18
Compound (SMILES): COCOc1ccc(Br)cc1C(=O)[C@H]1O[C@H]1c1cccc(OC)c1
InChIKey: SNVGYXYHKSVZLV-ZWKOTPCHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.23, ALogP 3.76, HBA 5, HBD 0, PSA 57.29, QED 0.41
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1
InChIKey: METPDVAKVUCJSS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.58, ALogP 4.19, HBA 6, HBD 0, PSA 62.47, QED 0.55
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: GMHDMQBFGWPQNB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCC(C(=O)Nc1ccccc1OC)n1c(C(=O)OC)cc2ccsc21
InChIKey: DZKOKBITKSAHDQ-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 372.45, ALogP 4.09, HBA 6, HBD 1, PSA 69.56, QED 0.66
Compound (SMILES): Fc1ccccc1NC1=NN=C(c2ccccc2)CS1
InChIKey: QTUKEQREUWREAO-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 = 8174 nM (pChEMBL 5.090000152587891)
Descriptors: MW 285.35, ALogP 3.74, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: IYFQVNJOXZWHAF-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 421.25, ALogP 4.87, HBA 4, HBD 1, PSA 72.2, QED 0.48
Compound (SMILES): CNc1nc(-c2ccoc2)nc2ccccc12
InChIKey: BSQDWWAIKQEXLX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 225.25, ALogP 2.93, HBA 4, HBD 1, PSA 50.95, QED 0.73
Compound (SMILES): CC1CCCC(C)N1C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: ITOJFBWDFBYXFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.5, ALogP 6.15, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: HFIYPABFBHCLBZ-STBHAXGISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.38, ALogP 3.64, HBA 7, HBD 1, PSA 122.03, QED 0.48
Compound (SMILES): CCOC(=O)/C(C#N)=C/C=C1\C=Cc2ccccc2N1CC
InChIKey: ZXSWUEUVRSEEQY-NCZFFCEISA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  6270 nM (pChEMBL 5.203000068664551)
Descriptors: MW 294.35, ALogP 3.44, HBA 4, HBD 0, PSA 53.33, QED 0.48
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1csc2c1CCCC2
InChIKey: VPBLPEAVTDZDRY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.42, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: WDPYCZPAQLTDDN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.48, ALogP 2.78, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12
InChIKey: VXBPVDYHGBWRHH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 32168.91 nM (pChEMBL 4.489999771118164)
Descriptors: MW 407.46, ALogP 3.44, HBA 8, HBD 1, PSA 90.64, QED 0.56
Compound (SMILES): COc1cc(-c2nnc(-c3ccco3)o2)ccc1OCc1ccccc1
InChIKey: UJSJCYHWRZTXKG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.36, ALogP 4.58, HBA 6, HBD 0, PSA 70.52, QED 0.51
Compound (SMILES): Cc1nn2c(N)csc2nc1=O
InChIKey: BCSQOCJZQYFKBZ-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 182.21, ALogP 0.04, HBA 6, HBD 1, PSA 73.28, QED 0.62
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1
InChIKey: LPFCXCQDHZCUKY-UKTHLTGXSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 387.39, ALogP 4.96, HBA 5, HBD 0, PSA 58.68, QED 0.36
Compound (SMILES): C(=C/c1ccccc1)\CSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIKey: ZZVUYYJFWFVUHY-DHZHZOJOSA-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 373.48, ALogP 5.39, HBA 5, HBD 0, PSA 43.85, QED 0.41
Compound (SMILES): Cc1cc(-c2sccc2C)nc(-n2cccc2)n1
InChIKey: NMCDVFXNBKEWCH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.35, ALogP 3.61, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1ccc(NN=Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: BQFUAZVTTGKRQY-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.32, ALogP 1.08, HBA 8, HBD 2, PSA 118.66, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1.[Na+].[Na+]
InChIKey: HNBQFKZSMFFZQY-WEUAPPMUSA-L
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 786.87, ALogP 9.23, HBA 12, HBD 3, PSA 221.78, QED 0.07
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)cc1OC
InChIKey: ISQQSVMQLWWXCH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.34, ALogP 4.38, HBA 6, HBD 1, PSA 69.41, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nccs1
InChIKey: KPRKVTCHPGWYQW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 253.71, ALogP 3.44, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
InChIKey: SVOLOBZEQBXJPW-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 281.27, ALogP 2.27, HBA 5, HBD 3, PSA 99.21, QED 0.67
Compound (SMILES): CCOC(=O)/C=C(\C)Sc1cc(=O)oc2ccccc12
InChIKey: DSVYARVFQKRRBA-CSKARUKUSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Mammalian cell toxicity screen in HeLa cells 48h Measured in Cell-Based System Using Plate Reader - 2091-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 23876 nM (pChEMBL 4.619999885559082)
Descriptors: MW 290.34, ALogP 3.35, HBA 5, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21
InChIKey: DLAXXYYNDINBMB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.46, ALogP 1.45, HBA 8, HBD 0, PSA 82.37, QED 0.6
Compound (SMILES): COc1ccc(C2C=C(c3ccccc3)Nc3nc(CCCO)nn32)cc1
InChIKey: ZFTJLJXOTYHOBP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 3.27, HBA 6, HBD 2, PSA 72.2, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2sccc2C)cc1C
InChIKey: YIIRDIPPHCEEIS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.86, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccccc1OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: YXHXZKWFJIVGEC-DEDYPNTBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 3.95, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC
InChIKey: ACVMJYMVYNOSNH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 2.6, HBA 7, HBD 0, PSA 88.34, QED 0.36
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc2ccccc12
InChIKey: ZBNSHEIKANNSDJ-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 378.43, ALogP 2.42, HBA 7, HBD 0, PSA 71.05, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2cccs2)c1
InChIKey: QVIKTBCAHCWJHN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.51, ALogP 2.97, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2nc2n1CCC2
InChIKey: AZLWXBRDGAJQME-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 268.34, ALogP 3.07, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2
InChIKey: WDEJADCXZOWZAP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 300.27, ALogP 2.76, HBA 4, HBD 3, PSA 96.89, QED 0.81
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CCCO1
InChIKey: QFHKMOVDCXYTSH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.42, ALogP 3.71, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2nnn(Cc3cc(C)ccc3C)c2N)c1
InChIKey: MZWIGNYQWFXWMM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.44, ALogP 3.39, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: KXQAMZHBIPOVCW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.33, ALogP 5.35, HBA 5, HBD 0, PSA 72.81, QED 0.43
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C
InChIKey: VIKNJXKGJWUCNN-RFVXBFLTSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3o2)cc1
InChIKey: GIZBVPAOYYGNLE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.35, ALogP 3.91, HBA 5, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCc2cccc(C)c2)c(OCC)cc1-n1cnnn1
InChIKey: SIYVEFKNDVVWDA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 431.52, ALogP 2.29, HBA 8, HBD 1, PSA 108.23, QED 0.52
Compound (SMILES): CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12
InChIKey: NTPXQERXVNATPJ-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 326.43, ALogP 2.87, HBA 5, HBD 2, PSA 71.25, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1
InChIKey: AAPDKNRRYTXQST-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 288.32, ALogP 4.18, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCCC3)o1
InChIKey: NHWQIOGAXBXAPP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.38, ALogP 3.87, HBA 4, HBD 2, PSA 79.54, QED 0.84
Compound (SMILES): COc1ccc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: CVUPPAJOCVUOEB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.36, ALogP 3.45, HBA 6, HBD 1, PSA 98.12, QED 0.32
Compound (SMILES): CCCCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: WMUHAWPSGIZNDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.46, ALogP 4.51, HBA 4, HBD 1, PSA 33.09, QED 0.69