lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)CNc2ccccc2C)cc1
InChIKey: OFQBXSDDFQQQLN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.32, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)n1nnc(-c2ccc(OCc3ccccc3F)cc2)n1
InChIKey: VCZBQDGLRZUMHS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.35, ALogP 3.64, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)OCCOC(=O)Cc1c[nH]c2ccccc12
InChIKey: BLQSJZHGNDVFEX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.41, ALogP 3.52, HBA 4, HBD 2, PSA 84.18, QED 0.38
Compound (SMILES): Cc1c(NC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: OQHNMNBMYYBRQV-NBVRZTHBSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 421.55, ALogP 4.79, HBA 6, HBD 1, PSA 56.03, QED 0.47
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc([N+](=O)[O-])c1
InChIKey: LMGCNSZBVIPYHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.25, ALogP 3.15, HBA 5, HBD 2, PSA 127.41, QED 0.66
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C)c3n2)CC1
InChIKey: IYBFALXVFKOIKQ-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 389.46, ALogP 1.63, HBA 8, HBD 0, PSA 72.08, QED 0.52
Compound (SMILES): N=C(NOC(=O)COc1ccc(Cl)cc1Br)c1ccncc1
InChIKey: PXRBMNDZTTZAKG-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 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1
InChIKey: LTZGPZJUTIVMRJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.34, ALogP 1.03, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)OCC
InChIKey: SQNJMZMKWQRRQZ-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 318.4, ALogP 2.91, HBA 6, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): Cc1ccc(Nc2c3c(nc4nc(-c5cccs5)nn24)CCCC3)cc1F
InChIKey: YEVQHDKZPMYNEH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.46, ALogP 4.92, HBA 6, HBD 1, PSA 55.11, QED 0.55
Compound (SMILES): Cc1oc2c(cc(NS(=O)(=O)c3cccs3)c3ccccc32)c1C(=O)OC(C)C
InChIKey: CULMPYASWKMZEN-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 429.52, ALogP 5.32, HBA 6, HBD 1, PSA 85.61, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N
InChIKey: BYYMSNSDEHSOLO-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 300.38, ALogP 3.38, HBA 5, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): C[C@H]1C2=C3[C@@H](C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4[C@H]3[C@@]3(Cc4ccccc4)/C(=N\CCc4c[nH]c5ccccc45)OC(=O)N3C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIKey: CZLOURQWYOHXKC-AHPNHVBUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 797.87, ALogP 6.28, HBA 8, HBD 1, PSA 149.52, QED 0.19
Compound (SMILES): O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: MPNCJFUFNVEQEC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.28, ALogP 3.08, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Br.CCC1(C)CC(c2nc(-c3ccc(OC)cc3)cs2)CCS1
InChIKey: BHOGRKVNZFRSJG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.52, ALogP 5.6, HBA 4, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): Cl.O=C(c1ccccc1)C(CN1CCCC1)c1ccccc1
InChIKey: IHKNYPYJYZUMMA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.38, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCOn1c(=O)c(=O)n(O)c2ccccc21
InChIKey: RULBVNWWAYNYSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.2, ALogP -0.15, HBA 6, HBD 1, PSA 73.46, QED 0.57
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
InChIKey: HNIZZXVYVLSUHU-SFQUDFHCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.95, ALogP 5.45, HBA 5, HBD 1, PSA 70.75, QED 0.34
Compound (SMILES): COc1cc(C2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O
InChIKey: MBGQLXYZENQLOC-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 473.53, ALogP 4.15, HBA 7, HBD 3, PSA 116.91, QED 0.53
Compound (SMILES): CCCc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1
InChIKey: KDYCRIOSNVOIAC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.4, ALogP 2.3, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): CC[C@@]1(c2ccccc2C)C(=O)N(C(=O)OC)N1C(=O)OC
InChIKey: BISVJFXFICDRKQ-OAHLLOKOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.32, ALogP 2.19, HBA 5, HBD 0, PSA 76.15, QED 0.84
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)ccc1F
InChIKey: LKFCYKXTHAUDLB-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 476.6, ALogP 3.65, HBA 7, HBD 1, PSA 84.42, QED 0.61
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c1
InChIKey: JHXYQAZRVOBOQW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.44, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): COc1ccc(C(=O)On2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIKey: AZIQVQCACXYRFM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 451.28, ALogP 4.1, HBA 6, HBD 0, PSA 70.42, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: QIHPBBFGVSCTKF-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 2.05, HBA 8, HBD 0, PSA 88.36, QED 0.68
Compound (SMILES): CCCN(C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c1ccccc1F
InChIKey: LIWSXBZAVUQUJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.5, ALogP 5.43, HBA 4, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: GPEYEMBWUWQEQE-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 451.39, ALogP 2.96, HBA 4, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1
InChIKey: KBAFPSLPKGSANY-VXKWHMMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1
InChIKey: DJVAQDHVRRGQLI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.4, ALogP 3.74, HBA 7, HBD 1, PSA 94.68, QED 0.63
Compound (SMILES): CNC(=O)Nc1ccc2snnc2c1
InChIKey: QHDYQMXBFJXZDP-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 208.25, ALogP 1.44, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): CCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3
InChIKey: LSXHCIYVCOFHIK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 421.59, ALogP 3.61, HBA 8, HBD 0, PSA 64.43, QED 0.42
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cc(C)nn1-c1nc2ccccc2[nH]1
InChIKey: QSRSJIZIYXUTGE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.4, ALogP 3.33, HBA 6, HBD 2, PSA 94.06, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: LCKHQNFPBNBMQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.34, ALogP 3.68, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cl.NNc1ccccc1C(F)(F)F
InChIKey: ZUSWDTWYONAOPH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 176.14, ALogP 1.99, HBA 2, HBD 2, PSA 38.05, QED 0.51
Compound (SMILES): CC(=O)C(N=Nc1ccccc1)(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1
InChIKey: OOFNZGUUKNOAIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 532.63, ALogP 6.73, HBA 8, HBD 1, PSA 101.6, QED 0.13
Compound (SMILES): CN(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
InChIKey: CGGUJQNXKWLQGM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.45, ALogP 3.07, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Br)c2cccnc12)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIKey: ILECNSXOIJSCDA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.23, ALogP 4, HBA 7, HBD 1, PSA 116.09, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSc2nnnn2C)cc1
InChIKey: XIJATPBJDDHUIC-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 313.41, ALogP 0.59, HBA 7, HBD 1, PSA 89.77, QED 0.62
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: GLCLWHSTSDOMRX-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 363.44, ALogP 2.72, HBA 5, HBD 1, PSA 92.51, QED 0.9
Compound (SMILES): COc1ccc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)cc1OC
InChIKey: JVJMADRPCMOQTR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.44, ALogP 1.38, HBA 7, HBD 1, PSA 91.56, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCN1CCOCC1
InChIKey: INTHGRSXIDYRBX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.59, ALogP 4.92, HBA 6, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): Cc1ccc(C)n1-c1ccc(OCC(=O)O)cc1
InChIKey: VKHKAGOXFDDDIY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 245.28, ALogP 2.56, HBA 3, HBD 1, PSA 51.46, QED 0.9
Compound (SMILES): Cc1cccc(C)c1OCc1nnc(S)o1
InChIKey: NTNOGOXAYIUDSY-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 236.3, ALogP 2.55, HBA 5, HBD 1, PSA 48.15, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1
InChIKey: IVTWGNKMFHXRAL-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.5, ALogP 4.79, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: UXJNPVYBKWNCQD-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 442.54, ALogP 3.49, HBA 5, HBD 2, PSA 104.39, QED 0.58
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O
InChIKey: CPBJMKMKNCRKQB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.38, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCOCC2)nn1)c1ccccc1
InChIKey: OXQQUABXROAUOP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.37, ALogP 1.11, HBA 6, HBD 1, PSA 84.42, QED 0.91
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)OCCO3)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: FIDKBTPTWRNUJL-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 448.54, ALogP 2.89, HBA 6, HBD 0, PSA 89.29, QED 0.72
Compound (SMILES): CC1(C)Cc2nc3sc4c(SCC(=O)O)ncnc4c3cc2CO1
InChIKey: SMEFTQRZRAECCR-UHFFFAOYSA-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 = 2599 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.45, ALogP 3.27, HBA 7, HBD 1, PSA 85.2, QED 0.57
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: HHYUUSWXKVESNX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 3242.69 nM (pChEMBL 5.489999771118164)
Descriptors: MW 360.46, ALogP 3.59, HBA 7, HBD 2, PSA 80.05, QED 0.63
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O
InChIKey: IMQSKDBKBINNLB-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 436.25, ALogP 4, HBA 5, HBD 0, PSA 100.83, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2nc(C#N)c(NCCc3ccccc3)o2)cc1OC
InChIKey: ZSEJGISWUBZZHW-PKNBQFBNSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.43, ALogP 4.39, HBA 6, HBD 1, PSA 80.31, QED 0.63
Compound (SMILES): Cc1cccc2nc(CSCc3ccco3)cn12
InChIKey: CYWMXGBFAQKKHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.35, ALogP 3.67, HBA 4, HBD 0, PSA 30.44, QED 0.72
Compound (SMILES): CCOC(=O)C1CCN(c2c(C(=O)c3ccccc3)cnc3ccc(CC)cc23)CC1
InChIKey: QVPOIEPJIJMPNY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.52, ALogP 4.81, HBA 5, HBD 0, PSA 59.5, QED 0.43
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: ZLPUPIDNKKKYES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.29, ALogP 2.25, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: GILJITCPTQRDDJ-NVWLLVNRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 603.08, ALogP 8.23, HBA 4, HBD 0, PSA 42.43, QED 0.16
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2csc(C(C)C)c2)c1
InChIKey: JMVMHHLBUPGJQX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.48, ALogP 4.22, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F
InChIKey: ZSYWQRMOGXJHLQ-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 455.41, ALogP 1.18, HBA 8, HBD 1, PSA 125.07, QED 0.33
Compound (SMILES): O=C(CSc1nnc(O)nc1O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: QGWYRCYMVUUWQS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 16231.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 408.4, ALogP 1.79, HBA 9, HBD 3, PSA 142.37, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccc(F)cc2)C1
InChIKey: CPIGJJVUIMHDJX-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 347.82, ALogP 4.18, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCc2ccccc2)C1=O
InChIKey: GXIZQLYKQSKVLN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.44, ALogP 1.99, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1C
InChIKey: RFSBKVYHKLYBOE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.5, ALogP 3.59, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIKey: XOXHILFPRYWFOD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.73, ALogP 1.51, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIKey: DGJFFCHPEZHJML-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.61, ALogP 2.73, HBA 8, HBD 1, PSA 127.15, QED 0.54
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: HFOFAMDSRJTPLZ-ARHYENKOSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 848.05, ALogP 2.19, HBA 9, HBD 9, PSA 258.15, QED 0.08
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21
InChIKey: NKNZOUPSBBNCQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.9, ALogP 4.46, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): CCCc1cc(=O)oc2c(CNc3ccc(OCC)cc3)c(O)ccc12.Cl
InChIKey: PHEAQGGOADKQLV-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 353.42, ALogP 4.46, HBA 5, HBD 2, PSA 71.7, QED 0.61
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)c3ccccc3)cnc12
InChIKey: XZYWRLOTAFMTAN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 349.42, ALogP 3.51, HBA 6, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): CN=C(S)Nc1ccc(OCc2ccccc2)cc1
InChIKey: DCYNWWMJVSFZQO-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 272.37, ALogP 3.59, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nnc2ccccc21
InChIKey: IBZGWYBEXRUJTO-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 475.55, ALogP 5.57, HBA 6, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)Nc1ccc(C)c(F)c1
InChIKey: OTIPVRGFDWRYHZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.47, ALogP 5.33, HBA 3, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: BJKGQODYLJQOBA-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 282.25, ALogP 1.95, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): COc1ccc(Br)cc1CN1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1.O=C(O)C(=O)O
InChIKey: RTFWRYAZYPECIM-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 449.35, ALogP 3.43, HBA 5, HBD 0, PSA 51.24, QED 0.68
Compound (SMILES): CCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIKey: AGIJOBNKVLXAMW-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 343.41, ALogP 2.84, HBA 5, HBD 2, PSA 80.03, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2ccccc2O)cn2c(=O)c3c(C)c(C)sc3nc12
InChIKey: SJMJCEGOCSMTOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.46, ALogP 3.64, HBA 8, HBD 1, PSA 97.97, QED 0.4
Compound (SMILES): CN(C)C(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: VOLCWHFFNBBUHL-QRVBRYPASA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.43, ALogP 3.38, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1
InChIKey: IHIJQFUFLCFTMF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.97, ALogP 4.16, HBA 4, HBD 1, PSA 40.88, QED 0.69
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIKey: RIWNBWGSJTWCOI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.37, ALogP 3.78, HBA 5, HBD 0, PSA 85.82, QED 0.61
Compound (SMILES): O=C(CC(=O)c1ccncc1)c1ccccc1
InChIKey: ALJURYJXCXVZFN-UHFFFAOYSA-N
Target: Multifunctional procollagen lysine hydroxylase and glycosyltransferase LH3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60568
Assay: Inhibition of human recombinant LH3 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 225.25, ALogP 2.54, HBA 3, HBD 0, PSA 47.03, QED 0.59
Compound (SMILES): COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F
InChIKey: PJDXUMJBKKWCEJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.79, ALogP 4.71, HBA 4, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CN(Cc1cccs1)C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: QECNJTNORJMXFF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5160 nM (pChEMBL 5.2870001792907715)
Descriptors: MW 358.38, ALogP 2.02, HBA 7, HBD 0, PSA 98.34, QED 0.51
Compound (SMILES): O=C1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1
InChIKey: SDGIIGLUEZOMSI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.32, ALogP 0.54, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cn1nccc1C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: GLVPHPAZXGGSST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.42, ALogP 2.79, HBA 5, HBD 1, PSA 64.74, QED 0.94