lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2C2CCCCC2)s1
InChIKey: MAPHLUHADYUPMP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 529.74, ALogP 4.51, HBA 9, HBD 2, PSA 114.69, QED 0.48
Compound (SMILES): Cc1sc(-n2cccc2)c(C(=O)O)c1C
InChIKey: DFPDCVOFPAYSKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.28, ALogP 2.85, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(OC)cc1)CC(C(=O)O)O2
InChIKey: LHQNYVAYHIMIJV-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 441.48, ALogP 1.53, HBA 7, HBD 1, PSA 127.28, QED 0.71
Compound (SMILES): Cc1occc1C(=O)NC(C)C1CCCO1
InChIKey: OWTIFGURJYNEKS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.27, ALogP 1.89, HBA 3, HBD 1, PSA 51.47, QED 0.85
Compound (SMILES): CC(C)CCCN(Cc1ccco1)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: FNLUEYXENPGACY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.55, ALogP 2.58, HBA 9, HBD 0, PSA 79.99, QED 0.6
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: RXFGYAXKLVLMQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.9, ALogP 3.34, HBA 8, HBD 0, PSA 82.37, QED 0.47
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3cn4ccccc4n3)c2)cc1
InChIKey: WIAZLNJMKPQAEB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.41, ALogP 4.19, HBA 4, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): O=C(C1CCC(=O)N(C2CC2)C1)N1CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIKey: JBVHDSKQUNIJAF-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 410.44, ALogP 3.48, HBA 3, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CN1C(=O)C2(c3ccccc31)N(c1cccc(C(F)(F)F)c1)C(=O)CS2(=O)=O
InChIKey: VOZVDLQACCQIKY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.37, ALogP 2.3, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2C#N)no1
InChIKey: YGVUKVXITSNETL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.25, ALogP 1.87, HBA 5, HBD 1, PSA 88.15, QED 0.9
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2)cc1
InChIKey: LKAZLKLHUAIYCE-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 372.43, ALogP 4.05, HBA 5, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)NCc2ccco2)cc1OC
InChIKey: RFYSYDYMUKGTKZ-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 333.34, ALogP 1.7, HBA 6, HBD 1, PSA 87, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2CN2CCSCC2)cc1
InChIKey: STESNBNKMJEHDD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.88, ALogP 4.2, HBA 4, HBD 0, PSA 20.54, QED 0.71
Compound (SMILES): O=C(O)c1sc2cccc(Cl)c2c1Cl
InChIKey: OIWHDKKVGXWDEW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.1, ALogP 3.91, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CSCCCN=C(S)N1CCc2ccccc2C1
InChIKey: FAFGMQCNKUOQTF-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 280.46, ALogP 3.08, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: MRLAGAZWHNUUGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.89, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): Cc1ccc2nc(SCC(=O)c3ccccc3)nc(=O)n2c1
InChIKey: KYSZKVAKDXCYGR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.37, ALogP 2.37, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): CCOC(=O)NC1(Nc2ccc(C)cc2)Oc2ccccc2O1
InChIKey: ITCRMCFLXLXMHC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: LVEHLNJSXHYYDH-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 374.46, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(NC(C)CC)o2)cc1
InChIKey: AMNHFNVKSJOUIS-DHZHZOJOSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.39, ALogP 4.33, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1.Cl
InChIKey: UHVPJLUTIOIXMK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.43, ALogP 2.74, HBA 4, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): CNC(=O)c1ccc(-c2nc(CN3CCc4ccccc43)c(C)o2)cc1
InChIKey: SIXHGYVLOPQPEC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.78
Compound (SMILES): CC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1
InChIKey: ZYAJTXDDEIVHJC-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 281.39, ALogP 0.99, HBA 6, HBD 2, PSA 98.13, QED 0.63
Compound (SMILES): CCCCCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JXYZGKDPFLRYBL-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 410.52, ALogP 2.33, HBA 7, HBD 1, PSA 79.16, QED 0.61
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc([N+](=O)[O-])c1O
InChIKey: KYPHIVXJAXXJJL-SXGWCWSVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.43, ALogP 3.51, HBA 8, HBD 2, PSA 139.08, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C)oc3c(CN4CCN(CCO)CC4)c(O)ccc3c2=O)cc1OC
InChIKey: GZOBRNIEFUNYEM-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 454.52, ALogP 2.6, HBA 8, HBD 2, PSA 95.61, QED 0.56
Compound (SMILES): Cc1oc2ccc(O)c(CN3CCOCC3)c2c1C(C)O
InChIKey: BNHAMFHGPKZTNM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.35, ALogP 2.33, HBA 5, HBD 2, PSA 66.07, QED 0.91
Compound (SMILES): CCn1nc(C(=O)OCC(=O)N2CCc3ccccc32)c2ccccc2c1=O
InChIKey: HWMLUDDHIORIQE-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 377.4, ALogP 2.16, HBA 6, HBD 0, PSA 81.5, QED 0.65
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)coc12
InChIKey: GUYPNSDPAISEDL-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 357.84, ALogP 4.66, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): COc1cc(Cl)c(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1OC
InChIKey: VHZBFOWZTRCNFA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.95, ALogP 4.4, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): CCOC(=O)N1CCc2c(sc3nc(S)nc(S)c23)C1
InChIKey: LEXVZKDZCWMBLR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.46, ALogP 2.78, HBA 7, HBD 2, PSA 55.32, QED 0.48
Compound (SMILES): Cc1cccc(OCCSc2[nH]cnc3ncnc2-3)c1
InChIKey: KRTJHJMDQXMCJY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.36, ALogP 2.78, HBA 5, HBD 1, PSA 63.69, QED 0.44
Compound (SMILES): CCC1Oc2ccc(Cl)cc2N(CC(=O)NCCc2ccc(Cl)cc2)C1=O
InChIKey: PAXATVPBKLXVNH-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 407.3, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIKey: RXXNXGNPPISLKL-VIFPVBQESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.33, ALogP 1.66, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCc1cc(C(=O)Nc2cccnc2Cl)no1
InChIKey: IBWPXUTWCFACRC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.7, ALogP 2.93, HBA 4, HBD 1, PSA 68.02, QED 0.86
Compound (SMILES): Cc1cc(C)nc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1
InChIKey: ZQOLQNVUUBXEDX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.83, ALogP 3.17, HBA 5, HBD 0, PSA 63.16, QED 0.63
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIKey: OERADLRZLHOZJS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.53, ALogP 2.33, HBA 7, HBD 1, PSA 122.09, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1[N+](=O)[O-]
InChIKey: MWQRMSVWLOPBAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.36, ALogP 4.82, HBA 3, HBD 1, PSA 72.24, QED 0.55
Compound (SMILES): CCC(=O)C(C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChIKey: CMJSLUUTRNHYTB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.35, ALogP 3.1, HBA 4, HBD 0, PSA 59.32, QED 0.8
Compound (SMILES): Cc1cc(=O)oc2ccc(OCC(=O)O)cc12
InChIKey: NBDCLFDWCPWSQW-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 234.21, ALogP 1.56, HBA 4, HBD 1, PSA 76.74, QED 0.82
Compound (SMILES): CCCN1C(=O)/C(=C/c2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S
InChIKey: JSSWQDSHZANKTL-SSZFMOIBSA-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 446.6, ALogP 3.45, HBA 8, HBD 1, PSA 75.94, QED 0.36
Compound (SMILES): COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)c2cc1OC
InChIKey: YJQGNIDOSPWUTC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.56, ALogP 4.89, HBA 6, HBD 2, PSA 81.59, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: KIEFTFGKGVSCIQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 302.29, ALogP 1.42, HBA 5, HBD 2, PSA 89.8, QED 0.89
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3c4ccccc4CC3C)ccc21
InChIKey: SHNCWBDPGQANGC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.45, ALogP 2.74, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): CC(=O)c1cccc(Oc2ncccn2)c1
InChIKey: OMHNTGPQUCHKHG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 214.22, ALogP 2.47, HBA 4, HBD 0, PSA 52.08, QED 0.74
Compound (SMILES): O=C(NC1CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: AAKBYDRWOPEBSH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.38, ALogP 0.6, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1
InChIKey: XWHUMIPMWGXHRY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.36, ALogP 1.77, HBA 6, HBD 3, PSA 121.28, QED 0.69
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c(C)cc1Cl
InChIKey: WJQRRFJGPJADSN-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 458.97, ALogP 4.05, HBA 6, HBD 1, PSA 84.42, QED 0.62
Compound (SMILES): Cc1cc2oc(C(=O)Nc3cccnc3)c(C)c2cc1C
InChIKey: LHRODFTZZMZIAL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.33, ALogP 4.01, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(C)(=O)=O)cc1
InChIKey: QTCQFVCPRYOSOW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.45, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(-c2csc(N3CCN(c4cc5c(cc4Cl)nc(-c4ccncc4)n5CCN4CCCCC4)CC3)n2)cc1
InChIKey: MEGVNXLOSVIILL-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 598.22, ALogP 7, HBA 8, HBD 0, PSA 53.32, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1
InChIKey: GGJJLHVXPDMUIH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.25, ALogP 1.53, HBA 6, HBD 1, PSA 98.48, QED 0.81
Compound (SMILES): CC1=Nc2ccccc2N=C(NC(=O)/C=C/C(=O)O)C1c1ccccc1
InChIKey: OOEBMBVFKDEHLL-VAWYXSNFSA-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 347.37, ALogP 3.36, HBA 4, HBD 2, PSA 91.12, QED 0.83
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIKey: QRUUKLNMJBKFEO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.37, ALogP 5, HBA 7, HBD 1, PSA 107.88, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2)o1
InChIKey: MQEYPWNHENNGEL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.29, ALogP 2.18, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CCC(C(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F
InChIKey: LMRNYPTZODFOFJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 306.23, ALogP 3.6, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCCCn1c(-c2ccco2)nc2oc3ccccc3c(=O)c2c1=O
InChIKey: BZQRFWBLEJXTTJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.35, ALogP 3.56, HBA 6, HBD 0, PSA 78.24, QED 0.53
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC(C)O1
InChIKey: CGASQDXEZFOVIF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.45, ALogP 2.19, HBA 6, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): Cc1c(C(=O)NCc2c(F)cc(F)cc2F)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: MQOGSKDZWHDJFQ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.45, ALogP 3.11, HBA 5, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: VFNPGGZQYMOODS-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 438.35, ALogP 2.56, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): Cc1cn2c(-c3ccncc3)nnc2s1
InChIKey: OKFKEOPSEZGKTR-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 216.27, ALogP 2.16, HBA 5, HBD 0, PSA 43.08, QED 0.63
Compound (SMILES): CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21
InChIKey: OQUYHKUBCVZYAL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 2.31, HBA 6, HBD 1, PSA 90.17, QED 0.68
Compound (SMILES): COc1ccc2nc(NC3=NCCC3)sc2c1
InChIKey: MTGYYBOADJNISY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.32, ALogP 2.91, HBA 5, HBD 1, PSA 46.51, QED 0.89
Compound (SMILES): C=CCc1c(C)nc(N)nc1O
InChIKey: GHNPMIYKCHMCDS-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 165.2, ALogP 0.8, HBA 4, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)cc1
InChIKey: KJIFAGPTIXDDQA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.44, ALogP 3.56, HBA 7, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCCC1
InChIKey: VOXVJOBCSWOTEU-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.97, ALogP 4.57, HBA 4, HBD 0, PSA 74.76, QED 0.55
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCCC2)c1C
InChIKey: XCINMKFZBVLNQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.5, ALogP 4.79, HBA 5, HBD 1, PSA 58.37, QED 0.69
Compound (SMILES): COc1ccc(/C=C2\CCOC2=O)cc1
InChIKey: MBSKMEQHKIKWQZ-CSKARUKUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 204.22, ALogP 2.03, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: HAYFZWPGYOEOCC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.93, ALogP 3.31, HBA 5, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2
InChIKey: HHQYFODYSGGGOU-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 436.53, ALogP 5.23, HBA 4, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PORIVJUJMJLOFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.8, ALogP 3.01, HBA 3, HBD 1, PSA 69.55, QED 0.77
Compound (SMILES): N#Cc1ccc(COC(=O)CSc2nnc(C3CCCCC3)n2N)cc1
InChIKey: XHTVHMSIJIKHTN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.47, ALogP 2.75, HBA 8, HBD 1, PSA 106.82, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: ZXVTUGNRRYEAGG-IBGZPJMESA-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 400.48, ALogP 3.74, HBA 5, HBD 2, PSA 85.89, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)c(OC)c1
InChIKey: AUCYWRZTWZBNSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.42, ALogP 4.12, HBA 9, HBD 1, PSA 91.53, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: JNXHCFJGWQBNAY-VAWYXSNFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 399.52, ALogP 1.97, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: HROTWQJQXPIQRQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.43, ALogP -0.07, HBA 11, HBD 1, PSA 130.69, QED 0.48
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)NC3CCCCC3)c3ccccc3)ccc2n(C)c1=O
InChIKey: SCBBLNAQWHMGCR-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 484.58, ALogP 1.71, HBA 7, HBD 2, PSA 119.27, QED 0.55
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(C)CC2)n3C)c1
InChIKey: MYAZFJGERDNGPR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.55, ALogP 2.69, HBA 6, HBD 1, PSA 62.63, QED 0.64
Compound (SMILES): O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2cccs2)CC1
InChIKey: JTCOJXZSPKIZKO-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.58, ALogP 3.21, HBA 5, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CC(C(=O)NC1CC1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: OLWONPZKXXIRTJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 292.69, ALogP 3.14, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: GXNRJJKXNADNIZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.58, ALogP 1.98, HBA 6, HBD 2, PSA 86.68, QED 0.42
Compound (SMILES): COC(=O)c1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: GIERNLRQGCALMU-AZUAARDMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.41, ALogP 2.98, HBA 6, HBD 2, PSA 102.29, QED 0.69
Compound (SMILES): COc1ccc(-n2nnc3c(SCC(=O)N4CCN(c5ccccc5)CC4)ncnc32)cc1
InChIKey: CJEBLDJUPJHILR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.55, ALogP 2.66, HBA 9, HBD 0, PSA 89.27, QED 0.32
Compound (SMILES): COc1ccc(-n2c(SCc3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: ZLTXWVWFYCTDQP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.5, ALogP 5.17, HBA 5, HBD 1, PSA 59.91, QED 0.32