lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C
InChIKey: KIFNSAKLQHOAQO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.39, ALogP 3.8, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COCCn1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: VZTZUOGCZZSOTK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.44, ALogP 2.1, HBA 11, HBD 1, PSA 120.79, QED 0.42
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCc1nc2ccccc2s1
InChIKey: CRBWEZWLWBCXFG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.48, ALogP 3.96, HBA 8, HBD 0, PSA 65.72, QED 0.48
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1
InChIKey: XJFKJOONNOOZAZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.5, ALogP 3.27, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1c2ccccc2CC1C
InChIKey: GPCXDHRYTRUPHE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.46, ALogP 3.94, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): CCOC(=O)C1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12
InChIKey: HWEQMWKYRAPIGW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 53060 nM (pChEMBL 4.28000020980835)
Descriptors: MW 316.36, ALogP 1.8, HBA 6, HBD 2, PSA 114.02, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1
InChIKey: SOMQJZJIKDWNAH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.77, ALogP 4.06, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(C)NC(=O)C(=O)c1cn(C)c2ccccc12
InChIKey: QTUMANBBBICYRP-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 244.29, ALogP 1.89, HBA 3, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): Clc1cccc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: RBTNVMZRDIIANW-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 339.83, ALogP 4.54, HBA 4, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)s1
InChIKey: JJHBNQOMNXNAKC-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 329.38, ALogP 2.85, HBA 5, HBD 2, PSA 67.79, QED 0.83
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccccc1)C1CCCCC1
InChIKey: QRRHBSLIFIWXNK-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 324.45, ALogP 1.9, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC2CCCO2)cc1
InChIKey: OVULKDCFIBMZEL-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 276.34, ALogP 0.91, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1
InChIKey: VGFXLJYCJIHKCQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.8, ALogP 4.01, HBA 8, HBD 0, PSA 145.51, QED 0.39
Compound (SMILES): CN(C)c1c([N+](=O)[O-])ncn1C
InChIKey: XLEJYIZWEHJNGD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 170.17, ALogP 0.39, HBA 5, HBD 0, PSA 64.2, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)C(Br)C(C)C)cc1
InChIKey: FHXCLDHAFSJZIZ-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 286.17, ALogP 3.05, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COc1ccc(CN2CC(C(=O)NCCCOC(C)C)CC2=O)cc1
InChIKey: HOVSEQGRFINOSX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.44, ALogP 1.97, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): Cn1c2c(c3ccccc31)CCSC2=O
InChIKey: AMLWUSQZXSHQPF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.29, ALogP 2.61, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)cc(OC)c1OC
InChIKey: UOJCQLKDQQMPRY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.38, ALogP 3.35, HBA 5, HBD 2, PSA 85.47, QED 0.71
Compound (SMILES): CCCCSc1nnc(-c2ccc(C)cc2)n1C
InChIKey: ZAUZWUWDJQIXBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.39, ALogP 3.68, HBA 4, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): FC(F)(F)c1cc(Oc2ccc(Cl)cc2)ncc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: CVPYZFVIXHPXRM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.22, ALogP 6.92, HBA 5, HBD 0, PSA 61.04, QED 0.34
Compound (SMILES): COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc(OC)c1OC
InChIKey: FHVGSEHWCGJLES-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.48, ALogP 5.39, HBA 6, HBD 1, PSA 82.82, QED 0.44
Compound (SMILES): O=C(NC=NO)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIKey: JMTKRDBWAABAMB-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 365.7, ALogP 1.84, HBA 7, HBD 3, PSA 108.2, QED 0.32
Compound (SMILES): CC1CC(=O)N(c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O
InChIKey: SVDDIVJNGKRSCZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.8, ALogP 3.76, HBA 5, HBD 1, PSA 92.55, QED 0.49
Compound (SMILES): Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: FOMVHRKJWBCGNC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.51, ALogP 5.34, HBA 6, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): CCCCOCCCNC(=O)COc1ccccc1
InChIKey: LUIMMEZDTDTWSM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.35, ALogP 2.39, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)c(C)c1
InChIKey: XHOVLENLNHKFLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.45, ALogP 3.19, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIKey: LOJROZZUHICWMR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.49, ALogP 2.44, HBA 5, HBD 4, PSA 99.33, QED 0.46
Compound (SMILES): CC(=O)c1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)nc1C
InChIKey: BDXCMCZTMDOVNK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.38, ALogP 3.6, HBA 6, HBD 1, PSA 80.66, QED 0.74
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCc1ccc(Cl)cc1
InChIKey: BZAXRXGZDUKFCA-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 448.4, ALogP 2.68, HBA 5, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): Cc1cccc(NC(S)=NNc2cccc(Cl)c2)c1
InChIKey: PJZGRDDOJVSFTI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.81, ALogP 4.37, HBA 2, HBD 3, PSA 36.42, QED 0.34
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4cccc([N+](=O)[O-])c4)c3nc2c1
InChIKey: FFXGMMIVOJYTIM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.33, ALogP 2.77, HBA 8, HBD 1, PSA 126.17, QED 0.44
Compound (SMILES): CCOc1ccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SC(C)C(=O)OC)cc1
InChIKey: ZKANHMPJCSXUGP-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  92869 nM (pChEMBL 4.0320000648498535)
Descriptors: MW 431.47, ALogP 2.11, HBA 11, HBD 2, PSA 132.48, QED 0.4
Compound (SMILES): Cc1ccc(C)c(OCCCC(=O)O)c1
InChIKey: DEPUDJQRJVDTBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.26, ALogP 2.55, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): Cc1ccccc1-n1nc(C(=O)c2cccs2)cc(-c2nc3ccccc3[nH]2)c1=N
InChIKey: ZQUJJBJUSMVGFO-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 411.49, ALogP 4.5, HBA 6, HBD 2, PSA 87.42, QED 0.43
Compound (SMILES): CC(C)CC(C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)c2ccccc2C1=O
InChIKey: FHTOTCKTCINROJ-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 456.46, ALogP 0.1, HBA 10, HBD 1, PSA 150.77, QED 0.35
Compound (SMILES): CC(C)NC(=O)N1CCOCCOCCN(C(=O)NC(C)C)CCOCCOCC1
InChIKey: SSHRUZDPSKKBGH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.56, ALogP 0.91, HBA 6, HBD 2, PSA 101.6, QED 0.67
Compound (SMILES): COCCn1c(SCC(=O)N2CCCCC2)nc2cccnc21
InChIKey: AUGFSTKPJLLQSY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.45, ALogP 2.18, HBA 6, HBD 0, PSA 60.25, QED 0.76
Compound (SMILES): CCC(=O)c1ccc(OCC(O)Cn2nc(C)c(C(C)=O)c2C)cc1
InChIKey: QZWTWCCXQNBYFR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.41, ALogP 2.74, HBA 6, HBD 1, PSA 81.42, QED 0.74
Compound (SMILES): COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)c1
InChIKey: NJJPOOPTAJEMET-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 369.37, ALogP 2.9, HBA 6, HBD 2, PSA 96.3, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)nc1
InChIKey: FPNYFMMGGSEBIT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.4, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(NCc2cccs2)n1
InChIKey: MAKFKZOEVLBWIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.38, ALogP 4.84, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): CC(C)C(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: QHWVPFFXFYFJEL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.33, ALogP 4.09, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CN(Cc1ccc(OCC(O)CN2CCCCC2)cc1)Cc1ccnc2ccccc12
InChIKey: BWXVQCRKPHRWFP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.57, ALogP 4.09, HBA 5, HBD 1, PSA 48.83, QED 0.57
Compound (SMILES): Cc1ccccc1OCCn1cc(/C=C(\C#N)C(=O)NCc2ccco2)c2ccccc21
InChIKey: SKWVAFPWWFCJOG-HMMYKYKNSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 425.49, ALogP 4.85, HBA 5, HBD 1, PSA 80.19, QED 0.32
Compound (SMILES): C=CCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1
InChIKey: OKQYTWMZMJUIHX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.74, ALogP 2.75, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): Cc1cc(C)n2ncnc2n1
InChIKey: WXVQCFALDUVKSC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 148.17, ALogP 0.74, HBA 4, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): O=C(Oc1cccc(Br)c1)c1cccnc1
InChIKey: LOYAGWFQZJNJMV-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.11, ALogP 3.06, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): COc1ccc(OC)c2c(C)cc(NCCN3CCOCC3)nc12
InChIKey: CRQGLGNPGWNDKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.42, ALogP 2.3, HBA 6, HBD 1, PSA 55.85, QED 0.88
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccc(Cl)cc1
InChIKey: LZZXJXVVDIPROL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.81, ALogP 4.35, HBA 5, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): O=C(O)c1cccnc1Cl
InChIKey: IBRSSZOHCGUTHI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 157.56, ALogP 1.43, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): O=Cc1ccccc1OS(=O)(=O)c1ccccc1
InChIKey: XSTLLZDOQOCIQF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.29, ALogP 2.27, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccco1
InChIKey: NOCPDCAMMVGWLQ-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 350.34, ALogP 0.89, HBA 8, HBD 1, PSA 107.84, QED 0.57
Compound (SMILES): COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIKey: HXKBHFPRLIBKMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.44, ALogP 3.26, HBA 7, HBD 0, PSA 74.3, QED 0.72
Compound (SMILES): CC(C)CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIKey: RCYVDUSHDDWZOH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.34, ALogP 2.77, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: NPUUBXPAOVDELU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.48, ALogP 3.07, HBA 4, HBD 2, PSA 88.41, QED 0.81
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ONZUIALRHSTKFF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 4.08, HBA 5, HBD 1, PSA 92.51, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccccc1)c1ccccn1
InChIKey: VYAKUOUEVIVXAA-JLHYYAGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 206.25, ALogP 3.15, HBA 2, HBD 0, PSA 36.68, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC2=NS(=O)(=O)c3ccccc32)c(C)c1
InChIKey: QARULBNZWNDVPO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.44, ALogP 1.24, HBA 5, HBD 2, PSA 104.7, QED 0.8
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1ccc2c(c1)OCCO2
InChIKey: SPSHJWLFDYHEHQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.38, ALogP 2.23, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): O=C(c1cccs1)c1ccc(-c2cccs2)s1
InChIKey: ZZXVQKQWUPAJOI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.41, ALogP 4.77, HBA 4, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)cc1C(=O)c1ccccc1
InChIKey: IJSQPCBSRQHHAL-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 345.4, ALogP 4.49, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1ccc(C(=S)N2CCOCC2)cc1
InChIKey: MCZKHHQZYRGRIZ-IZZDOVSWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.44, ALogP 3.31, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): CC1CCCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C1
InChIKey: WLMPLRZXYPAGIS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.38, ALogP 4.06, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CCN(Cc1ccncc1)Cc1ccc(OC)cc1OC.O=C(O)C(=O)O
InChIKey: PLPJFSZGPVZRDP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.38, ALogP 3.12, HBA 4, HBD 0, PSA 34.59, QED 0.78
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O
InChIKey: ZPVNWCMRCGXRJD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC(C)CC)c2c1
InChIKey: XIQSPTIGWOECGS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.57, ALogP 3.9, HBA 5, HBD 2, PSA 101.05, QED 0.49
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1nccnc1C(=O)O
InChIKey: XLXVCLQLONNVRO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.31, ALogP 2.85, HBA 6, HBD 2, PSA 110, QED 0.71
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc(-c2ccccc2O)n1
InChIKey: VCYWCPQVFKSMRU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.45, ALogP 4.56, HBA 4, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)cnc32)cc1
InChIKey: CXQHWRMGNXUISJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 524.56, ALogP 1.25, HBA 10, HBD 1, PSA 137.65, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c(C)c1
InChIKey: FMGPXHDXWWTHBO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.5, ALogP 3.8, HBA 4, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: IVJLCDDHHVISLL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.48, ALogP 2.51, HBA 6, HBD 0, PSA 59.71, QED 0.62
Compound (SMILES): CCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: VKYRKSLSFXKLDI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.42, ALogP 2.56, HBA 3, HBD 1, PSA 59.06, QED 0.85
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccc(Br)cc2)n1
InChIKey: LXMVXHNZRJORHN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.12, ALogP 1.61, HBA 5, HBD 2, PSA 96.97, QED 0.84
Compound (SMILES): CC1CCc2n[nH]c(C(=O)O)c2C1
InChIKey: TYDZWBIBMZLMSH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 180.21, ALogP 1.23, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)C=Nc1c(NCc3ccccc3)ncnc1O2
InChIKey: SDWKRCWWPOLYID-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.78, ALogP 4.6, HBA 5, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c(C)c1
InChIKey: OOPXDPBLSMJMAY-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 382.47, ALogP 4.87, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCOn1c(=O)c(-c2cccc3ccccc23)[n+]([O-])c2ccccc21
InChIKey: VJVUQVSBOADAJG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.36, ALogP 2.9, HBA 4, HBD 0, PSA 58.17, QED 0.43
Compound (SMILES): CCc1c(C(C)=O)oc2ccc3c(C)cc(=O)oc3c12
InChIKey: YQPFMLGSSPWXGT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.28, ALogP 3.61, HBA 4, HBD 0, PSA 60.42, QED 0.53
Compound (SMILES): CNC(=O)C(=O)NCCc1ccc(Cl)cc1
InChIKey: BTRLDUBQIORQNU-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.69, ALogP 0.74, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: NXNCCPMOSOUVJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.49, ALogP 3.44, HBA 5, HBD 1, PSA 89.54, QED 0.44
Compound (SMILES): COCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12
InChIKey: GNSTXMZYAQXFAG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.4, ALogP 3.96, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2nc3ccc[nH]c-3n2)CC1
InChIKey: FPLNJRNJUXUELQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.43, ALogP 1.8, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): CC(=O)c1ccc(N=Nc2ccc(N)cc2)cc1
InChIKey: XXYVIKVDWOLPLK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 239.28, ALogP 3.89, HBA 4, HBD 1, PSA 67.81, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1
InChIKey: RZLLDODIRKVHSF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 2.53, HBA 7, HBD 2, PSA 109.86, QED 0.64
Compound (SMILES): O=S(=O)(Cc1ccccc1)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: QCYHHIRMXXZLMS-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.25, ALogP 4.25, HBA 4, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)Nc3c(C)cc(C)cc3C)c2c1
InChIKey: JUDXWAZIVAGBFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.51, ALogP 5.21, HBA 4, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): O=C1COc2ccc(C(=O)/C=C/c3ccccc3)cc2N1
InChIKey: IIWMHLDFNYUVNR-SOFGYWHQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.3, ALogP 2.91, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): Cl.Nc1nc(N2CCCCC2)nc2ccccc12
InChIKey: LEPKIIFEDKRRHO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.3, ALogP 2.2, HBA 4, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIKey: ONRTVROAEJXTPB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.58, ALogP 2.5, HBA 5, HBD 0, PSA 78, QED 0.69
Compound (SMILES): CC(=O)CC(C)(C)n1nnc(-c2ccccc2)n1
InChIKey: JAXBUFQOHKEBFN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 244.3, ALogP 2.05, HBA 5, HBD 0, PSA 60.67, QED 0.83
Compound (SMILES): Clc1cccc(OCCN2CCOCC2)c1.O=C(O)C(=O)O
InChIKey: MNCKHURFHFLVEG-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.72, ALogP 2.05, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCCCC(=O)NC(=S)Nc1nnn(CCC)n1
InChIKey: JLNIMPBBKZNOJG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.36, ALogP 1.09, HBA 6, HBD 2, PSA 84.73, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2
InChIKey: GHLRMVGRWNFHBZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.33, ALogP 1.85, HBA 4, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): CC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1snc(C(=O)NC2CCCC2)c1N
InChIKey: FOJPENQHERDNEM-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 473.6, ALogP 3.08, HBA 7, HBD 3, PSA 130.56, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2c(F)cccc2Cl)cc1
InChIKey: OKONLEONCQQZHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.77, ALogP 2.74, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCO1
InChIKey: RBBLRGUKNBEQKE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.27, ALogP 1.59, HBA 4, HBD 1, PSA 64.63, QED 0.83