lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: BRKANFBPIKCYDZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.43, ALogP 2.77, HBA 6, HBD 0, PSA 96.61, QED 0.59
Compound (SMILES): O=C(c1cccs1)N1C(=O)c2cccc3cccc1c23
InChIKey: YEYXXMIZOTYIGN-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 279.32, ALogP 3.7, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1
InChIKey: DHLAOBLSSZOAGP-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 401.42, ALogP 4.13, HBA 5, HBD 2, PSA 91.59, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: YOHQXMCAKJZZPA-XRCYRVQWSA-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 579.67, ALogP 4.94, HBA 5, HBD 0, PSA 71.85, QED 0.29
Compound (SMILES): COc1cc(C2NC(=O)C(C#N)=C(S)N2c2ccccc2)ccc1OC(C)C
InChIKey: VTJWFHDGTVCQGD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.48, ALogP 3.78, HBA 6, HBD 2, PSA 74.59, QED 0.75
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: YLELNCIKEMWFDR-FYYLOGMGSA-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 490.9, ALogP 4.6, HBA 7, HBD 0, PSA 105.35, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: HRQOQSWMKUGORD-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.3, ALogP 2.64, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: WTHKAJZQYNKTCJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.35, ALogP 2.47, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1
InChIKey: KQDNUZMGJAURJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 3.03, HBA 5, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: AMOBHRVPMMPJSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.4, ALogP 3.03, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): O=C(COC(=O)CCC1CCCC1)Nc1ccc(Cl)cc1F
InChIKey: KHLUFEVTBGKINU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.78, ALogP 3.93, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): c1ccc2oc(SCc3nc4ccccc4s3)nc2c1
InChIKey: TWNXLKOZGNCMOC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 4.73, HBA 5, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIKey: SYHQAWOZQRZIIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.42, ALogP 4.01, HBA 5, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): CCN(CC)C(=S)NC(=O)c1cccnc1
InChIKey: KDCWJBLVTROXQX-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 237.33, ALogP 1.44, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: MQKAAZOVRYWLNV-QHCPKHFHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.63, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1
InChIKey: NMPHEYNOLHJYDQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.95, ALogP 3.97, HBA 4, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: WWAPOLBJSPAIPV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.56, ALogP 4.49, HBA 7, HBD 0, PSA 77.43, QED 0.56
Compound (SMILES): CC(=O)N1/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccccc21
InChIKey: NTVQZYPWWWYRPV-LDADJPATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.37, ALogP 3.34, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): N#Cc1cnn2c1nc(N1CCOCC1)c1ccccc12
InChIKey: SWMVEKOZWMIKFL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.3, ALogP 1.59, HBA 6, HBD 0, PSA 66.45, QED 0.68
Compound (SMILES): Cc1c(Cc2ccccc2)sc(N)c1C(N)=O
InChIKey: SVRNCQRVCHVFGG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.34, ALogP 2.33, HBA 3, HBD 2, PSA 69.11, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CCC(=O)NCc3ccccn3)n2)cc1
InChIKey: DQTBFKPBQOQSPF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.32, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)cc1C
InChIKey: TXXAYCBWDDMQLU-WSDLNYQXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.54, ALogP 5.25, HBA 6, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): COc1ccc(C(NC(C)=O)c2cc(Cl)c3cccnc3c2O)cc1OC
InChIKey: YJRRXUGZZNAGQS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.84, ALogP 3.84, HBA 5, HBD 2, PSA 80.68, QED 0.7
Compound (SMILES): CCCCCCCCNC(=O)C(CCC(=O)OCc1ccccc1)NC(C)=O
InChIKey: FISULKXOAAGMKB-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 390.52, ALogP 3.49, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: ATECHEQIQHWYGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.38, ALogP 3.58, HBA 6, HBD 1, PSA 101.55, QED 0.63
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C
InChIKey: DZJVYXDAMKUXEQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 389.49, ALogP 2.81, HBA 6, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccccc1
InChIKey: YAZNYAMEDNBGCK-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 409.44, ALogP 3.71, HBA 7, HBD 2, PSA 102.68, QED 0.43
Compound (SMILES): Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(O)nc3ccccc3c21
InChIKey: KAOGIHKVDYLXFZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.54, ALogP 3.51, HBA 6, HBD 2, PSA 73.63, QED 0.43
Compound (SMILES): COc1cc2[nH]c(C(=O)NN)c(N)c2cc1OC
InChIKey: GNGHFWNKOXCBGI-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 250.26, ALogP 0.37, HBA 5, HBD 4, PSA 115.39, QED 0.36
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C1
InChIKey: RBNAWMCBTRIMDW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.52, ALogP 1.04, HBA 6, HBD 2, PSA 121.88, QED 0.61
Compound (SMILES): O=C1c2cccnc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccccc1
InChIKey: BVWYFRVBQUGQAG-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 476.6, ALogP 4.41, HBA 5, HBD 1, PSA 82.61, QED 0.57
Compound (SMILES): CC(=O)Oc1c(C)cc(O)c2ccccc12
InChIKey: JPUZRBGFEWQQEW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.24, ALogP 2.78, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Nc1c(-c2ccccc2)n[nH]c1-c1ccccc1
InChIKey: FZKZJOKUFYGTKL-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 235.29, ALogP 3.33, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: DZKRVNAECFULFS-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 416.47, ALogP 2.38, HBA 7, HBD 1, PSA 80.7, QED 0.74
Compound (SMILES): CN(C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1
InChIKey: BMTOXJGOEYQBOF-CMDGGOBGSA-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 280.33, ALogP 1.7, HBA 5, HBD 0, PSA 61.92, QED 0.85
Compound (SMILES): Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1
InChIKey: PTHFXCLNLUOVBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.52, ALogP 3.93, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): Cc1ccc(NC(S)=NCC2CCCO2)cc1C
InChIKey: FKZKVUKCZQXVJP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.39, ALogP 3.18, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NCC5CCCO5)sc(=S)n4c3c2)cc1
InChIKey: JIWUNWVPRIAOMK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5679.51 nM (pChEMBL 5.25)
Descriptors: MW 508.63, ALogP 3.72, HBA 7, HBD 3, PSA 104.7, QED 0.34
Compound (SMILES): Oc1c(CN2CCN(c3ccccc3)CC2)cc(Br)c2cccnc12
InChIKey: CMIBCLNTDXWVDH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 398.3, ALogP 4.03, HBA 4, HBD 1, PSA 39.6, QED 0.72
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2ccccc2)c1C
InChIKey: IKQDYQGUNZNQGO-LFIBNONCSA-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 294.35, ALogP 3.56, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(Cc3ccc4nc(N5CCOCC5)cc(C)c4c3)cc12
InChIKey: SVIZVCWUPRZEPR-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.6, ALogP 4.66, HBA 6, HBD 0, PSA 50.72, QED 0.43
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: GVDDPQRQWABRJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.96, ALogP 2.61, HBA 7, HBD 1, PSA 126.4, QED 0.54
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: IPTGRSACOGFTEC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.81, ALogP 4.86, HBA 5, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4cccnc4)cc23)c1
InChIKey: PVYRKYZQNRKZNI-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 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): O=C1/C(=C/Nc2cccnc2Cl)C(=O)N(C2CCCCC2)C(=O)N1CCCCl
InChIKey: NIYWMWBAIRZCEJ-OWBHPGMISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.32, ALogP 3.78, HBA 5, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)nc1
InChIKey: MEHJXMFLDAJZCT-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 298.73, ALogP 4.07, HBA 4, HBD 0, PSA 56.03, QED 0.48
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WEXOJPXJSPZJOL-ITNKIYFISA-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 651.74, ALogP 5.08, HBA 7, HBD 2, PSA 112.31, QED 0.2
Compound (SMILES): N#C/C(=C\c1ccccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(O)cc1
InChIKey: QEYBQSNQSHUIAW-CPNJWEJPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  11470 nM (pChEMBL 4.940000057220459)
Descriptors: MW 414.42, ALogP 4.22, HBA 5, HBD 3, PSA 119.65, QED 0.3
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3
InChIKey: NYICIPPAZNSTCV-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 375.49, ALogP 3.51, HBA 7, HBD 1, PSA 77.68, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc(OC)cc2)n1
InChIKey: BLUCABVGAOSZIN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.37, ALogP 1.77, HBA 8, HBD 1, PSA 108.23, QED 0.66
Compound (SMILES): COc1cc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: UNKQRIKLJYKDOX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 587.71, ALogP 6.76, HBA 8, HBD 0, PSA 79.6, QED 0.18
Compound (SMILES): CCC(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C(=O)OC
InChIKey: XHNALLLBFKRRJO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.41, ALogP 3.44, HBA 5, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1OC
InChIKey: MMZXDADCRMUJNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.04, ALogP 3.71, HBA 6, HBD 2, PSA 102.96, QED 0.48
Compound (SMILES): NNC(=O)CCc1ccc2ccc3ccccc3c2c1
InChIKey: DWPVXPWVRGYTRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 264.33, ALogP 2.92, HBA 2, HBD 2, PSA 55.12, QED 0.33
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: ZWNJQTKNTVWTLI-SFQUDFHCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.35, ALogP 3.11, HBA 4, HBD 2, PSA 99.85, QED 0.54
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: BCNQJBGWWSBCRZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2c3ccccc3Oc3ccccc32)C1
InChIKey: JENKHIFRXUYYFD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  38800 nM (pChEMBL 4.410999774932861)
Descriptors: MW 365.43, ALogP 3.73, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1ccccc1
InChIKey: FVBQRHQFLCPEGJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2076 nM (pChEMBL 5.679999828338623)
Descriptors: MW 362.46, ALogP 4.11, HBA 6, HBD 0, PSA 52.19, QED 0.4
Compound (SMILES): COc1cc(C=O)c([N+](=O)[O-])cc1OC
InChIKey: YWSPWKXREVSQCA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK assessed as inhibition of p53 peptide phosphorylation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 211.17, ALogP 1.42, HBA 5, HBD 0, PSA 78.67, QED 0.43
Compound (SMILES): CC(C)NCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: FECXAFZKYOBCBN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 237.73, ALogP 2.72, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1
InChIKey: PYMORYFDIBDGLA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.21, HBA 6, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): CCCCN(C)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIKey: AVEFSPOGHCMTSQ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 281.4, ALogP 4.08, HBA 3, HBD 0, PSA 50.82, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3nnc(-n4cccc4CNc4ccc(C)cc4)s3)CC2)c(OC)c1
InChIKey: MSUVLAQIXBYPPO-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 546.7, ALogP 4.8, HBA 9, HBD 2, PSA 93.54, QED 0.3
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1
InChIKey: GRAYZGBSHBDAFN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.47, ALogP 3.69, HBA 8, HBD 1, PSA 106.83, QED 0.47
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NCc1cccnc1
InChIKey: QUVFCUFFTTYOQH-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 399.45, ALogP 3.26, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): CN(C1=NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1ccc(O)cc1
InChIKey: GUVYFAHTUWJAQV-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 434.32, ALogP 3.62, HBA 5, HBD 2, PSA 82, QED 0.77
Compound (SMILES): COc1cc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: VBFWTUJPDMIBLF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 573.69, ALogP 6.51, HBA 8, HBD 0, PSA 79.6, QED 0.19
Compound (SMILES): COC(=O)c1c(NC(=O)C2CCC2)sc(C(=O)N(C)C)c1C
InChIKey: KDIBFNXDHHSVKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.4, ALogP 2.28, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: NUJHFKHMMFVVEU-JWNZYNCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 443.59, ALogP 6.17, HBA 3, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: FWMVEZZMCWIMNV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.29, ALogP 3.03, HBA 6, HBD 2, PSA 93.82, QED 0.77
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2ccccn2)s1
InChIKey: CTYVAXHEHSTSAN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.46, ALogP 2.94, HBA 7, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): Cc1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1
InChIKey: DQAGPXQHBAXESW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.33, ALogP 3.69, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(OC)c1
InChIKey: NZHCFKTUYOZTCO-GZTJUZNOSA-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 = 3867 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.36, ALogP 3.51, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C
InChIKey: FGRRWKJKTCQMOG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.51, ALogP 3.66, HBA 7, HBD 1, PSA 100.98, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(O)cc1
InChIKey: QFDBCKLUVVNRFS-UYRXBGFRSA-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 423.47, ALogP 3.32, HBA 6, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)C1CCCO1
InChIKey: TVKQNDWESSIEFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.32, ALogP 1.72, HBA 6, HBD 1, PSA 77, QED 0.92
Compound (SMILES): Oc1c(C(c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12
InChIKey: YMELEISHTHTXSF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.5, ALogP 4.13, HBA 7, HBD 1, PSA 66.8, QED 0.55
Compound (SMILES): CCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1
InChIKey: WZCBGCQORJMSOR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  66.7 nM (pChEMBL 7.176000118255615)
Descriptors: MW 378.11, ALogP 3.05, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCCC3)nc(-c3ccco3)c2CO1
InChIKey: SMQGOCGWXXHCPA-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 323.4, ALogP 3.66, HBA 5, HBD 0, PSA 62.29, QED 0.84
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccccc1N1CCCCC1
InChIKey: HOWUELODSAXZIY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.47, ALogP 3.68, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CN(NC(=O)NN)c1ncc(C(F)(F)F)cc1Cl
InChIKey: OXFUKJJHBDTOOT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.64, ALogP 1.28, HBA 4, HBD 3, PSA 83.28, QED 0.43
Compound (SMILES): CCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1
InChIKey: NCUMFZIHWAOPGJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.36, ALogP 4.74, HBA 6, HBD 0, PSA 74.97, QED 0.5
Compound (SMILES): O=c1c2cccnc2[nH]c(=S)n1Cc1ccccc1
InChIKey: FEDNXGYKZBQYBN-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 269.33, ALogP 2.5, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: UUBSWHIZOFRMTQ-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 296.21, ALogP 2.11, HBA 5, HBD 1, PSA 86.42, QED 0.78
Compound (SMILES): CCOc1ccc(OCC)c2sc(C)nc12
InChIKey: GBPUTVPNKOQBPQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.32, ALogP 3.4, HBA 4, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1NC(=O)c1ccco1
InChIKey: KUXDRMBOFDCYMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.24, ALogP 4.46, HBA 6, HBD 2, PSA 123.71, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LDQANAPODMVQGB-VSQVDDDNSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 637.78, ALogP 6.49, HBA 5, HBD 0, PSA 71.85, QED 0.19
Compound (SMILES): Cc1csc2ncc(C(=O)NCc3ccccc3Cl)c(=O)n12
InChIKey: CLBNIMBTCCNZAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.8, ALogP 2.65, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: MELMOSUPGIMFQU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 377.33, ALogP 2.28, HBA 6, HBD 0, PSA 72.62, QED 0.69
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(-c2nnn(Cc3ccccc3)n2)c1
InChIKey: HMPNMTISHHZSDK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.41, ALogP 3.75, HBA 6, HBD 0, PSA 69.9, QED 0.48
Compound (SMILES): COC(=O)c1ccc(-c2ccc(Cl)cc2)nc1C
InChIKey: OOEFUVBZCSVRNB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.71, ALogP 3.5, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1
InChIKey: KKLIRGYHEBRBGG-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 294.35, ALogP 4.54, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: AZFBLLCNOQPJGJ-DVAZEERGSA-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 847.02, ALogP 4.75, HBA 14, HBD 5, PSA 209.04, QED 0.21
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1ccccc1
InChIKey: SKLOCXOBSGFXOB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.94, ALogP 2.92, HBA 5, HBD 2, PSA 105.48, QED 0.5
Compound (SMILES): O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
InChIKey: OALHHIHQOFIMEF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 835.89, ALogP 6.08, HBA 5, HBD 2, PSA 75.99, QED 0.21