lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc(OCCCCCN2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: IQTQMFCZBHFHAS-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 328.25, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c1ccccc1
InChIKey: ORBQZSCFRSIWPF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.34, ALogP 2.49, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1
InChIKey: QKMXJQPMGZOVBW-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 407.9, ALogP 5.02, HBA 5, HBD 0, PSA 55.32, QED 0.54
Compound (SMILES): CSc1nc(S)c2[nH]c(S)nc2n1
InChIKey: JSAISLSAHDZRIP-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 230.34, ALogP 1.65, HBA 6, HBD 3, PSA 54.46, QED 0.3
Compound (SMILES): CCN(CC)C(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIKey: NTLJAYXNYZANSA-BOPFTXTBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.31, ALogP 3.82, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)cc1
InChIKey: OZJPRQAAHDXZJY-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 362.46, ALogP 1.44, HBA 4, HBD 2, PSA 95.16, QED 0.84
Compound (SMILES): CCCCN(C)CCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: PLDIODHPPFBNBO-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 465.62, ALogP 3.15, HBA 7, HBD 1, PSA 99.89, QED 0.34
Compound (SMILES): Cc1ccnc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CCC(C)CC3)CC2)c1
InChIKey: JAEGADGHYQBBLA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 476.65, ALogP 4.01, HBA 7, HBD 0, PSA 65.46, QED 0.52
Compound (SMILES): c1ccc(-c2cn3nc(-c4ccccc4)sc3n2)cc1
InChIKey: OAAKEJCQYKVQEU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.35, ALogP 4.12, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(C)o1
InChIKey: KXQWWLQRGSGNJN-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 424.55, ALogP 3.27, HBA 5, HBD 0, PSA 69.89, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)Nc1cccc(Cl)c1
InChIKey: ARZITOZUTNWSOG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.8, ALogP 4.53, HBA 6, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): Cc1ccc(OCc2cn3cccnc3n2)cc1
InChIKey: DDEWCEXHOVGPSV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.28, ALogP 2.62, HBA 4, HBD 0, PSA 39.42, QED 0.7
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCCCCC1
InChIKey: CCHNNQACJOGRSX-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 279.4, ALogP 3.43, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2ccc(O)c(OC)c2)cc1
InChIKey: BXZPWPOCKFPHRO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.46, ALogP 3.17, HBA 7, HBD 2, PSA 105.53, QED 0.64
Compound (SMILES): O=C(Cc1nnc(O)c2ccccc12)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIKey: JRCICVPQCULWQR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.47, ALogP 3.5, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): N#Cc1c(O)nc(-c2ccccc2)c2c1CCCC2
InChIKey: FEVDPUCGQBSYBW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 2816 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.3, ALogP 3.2, HBA 3, HBD 1, PSA 56.91, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1
InChIKey: IZLXOUZTELJUSN-ZHACJKMWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.46, ALogP 2.51, HBA 6, HBD 1, PSA 105.92, QED 0.51
Compound (SMILES): CC12CN(C(=O)c3ccccc3Br)CC(C)(CN(C(=O)c3ccccc3Br)C1)C2=O
InChIKey: HXQGJIWQHSTIHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 534.25, ALogP 4.41, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): O=C(O)CC(NC(=O)CCC1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: VCSIVGWPJHXVMI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.84, ALogP 4.24, HBA 4, HBD 2, PSA 109.54, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1
InChIKey: JSSANUCNWJNONP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 448.55, ALogP 4.41, HBA 6, HBD 2, PSA 89.16, QED 0.39
Compound (SMILES): CCOc1ccccc1NC(=O)C(NCCc1ccc(OC)cc1)c1ccccc1
InChIKey: OZILGBPDXRRJCV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.51, ALogP 4.61, HBA 4, HBD 2, PSA 59.59, QED 0.52
Compound (SMILES): C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: ANHRPXJSXCDUNL-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 441.51, ALogP 3.06, HBA 8, HBD 2, PSA 111.28, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccccc2n1
InChIKey: LLXDUUGOALZQRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.76, ALogP 3.12, HBA 4, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1C
InChIKey: DJBHFDOSXSHNSY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.41, ALogP 1.43, HBA 8, HBD 2, PSA 114.94, QED 0.51
Compound (SMILES): CCCCc1c(O)n(-c2ccccc2OC)c(SCC(=O)Nc2cccc3ccccc23)nc1=O
InChIKey: SQSTXAJBARFIGO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.6, ALogP 5.17, HBA 7, HBD 2, PSA 93.45, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1
InChIKey: IZCQXYGEJMHFPG-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 344.44, ALogP 3.13, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1C(=O)Nc1ccc(C)cc1
InChIKey: ZNRYTMFEGKNVBO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.4, ALogP 3.88, HBA 3, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIKey: PGXXEQBYFXGVHS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.46, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)CCC2
InChIKey: PKALTRHMOXCGJP-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 270.31, ALogP 3.96, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CC1CCc2sc(C(=O)Nc3ccc(C(N)=O)cc3)cc2C1
InChIKey: KHQALSWMYHEWOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 3.22, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCC(O)CC1
InChIKey: XZYUYZWVYKURCD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.38, ALogP 2.4, HBA 6, HBD 1, PSA 88.69, QED 0.77
Compound (SMILES): COc1cc(CC(=O)NCCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC
InChIKey: YHCKQRUIDAPTEG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.49, ALogP 4.09, HBA 6, HBD 1, PSA 99.93, QED 0.35
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1
InChIKey: MZULQVAQNJHYLL-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 306.35, ALogP 1.9, HBA 6, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): CC(C)NC(=O)CSc1nnc(COc2ccccc2Cl)o1
InChIKey: PVVYLLXBFSHQFL-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 341.82, ALogP 2.92, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2)c1=N
InChIKey: OEHOBSFVOCYHDI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.5, ALogP 3.02, HBA 6, HBD 2, PSA 92.25, QED 0.37
Compound (SMILES): COC(=O)C1CCN(C(c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1
InChIKey: UJLJXZUPIYSLTG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.56, ALogP 2.81, HBA 11, HBD 1, PSA 107.65, QED 0.52
Compound (SMILES): O=C(NC(=S)N(CCCCO)C1CCCCC1)c1sc2ccccc2c1Cl
InChIKey: RBUYNDGZDNIJEG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.02, ALogP 4.98, HBA 4, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)n1
InChIKey: VBXGZWUYNBXRNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.21, ALogP 2.14, HBA 5, HBD 1, PSA 98.27, QED 0.66
Compound (SMILES): CCn1ncc(N(C)N)c(Cl)c1=O
InChIKey: VVOGGXFLNXHYHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 202.65, ALogP 0.23, HBA 5, HBD 1, PSA 64.15, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCC3
InChIKey: WHTOOPSPESDPCW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.46, ALogP 3.04, HBA 6, HBD 0, PSA 62.47, QED 0.7
Compound (SMILES): Cc1nc2cc(C(=O)N3CCc4ccccc43)ccc2n1-c1ccc(F)c(F)c1
InChIKey: MBMLWTHDJOKBCH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.41, ALogP 4.82, HBA 3, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): Cc1ccc(CC(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: SPJMATGFZJJCEH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.3, ALogP 1.8, HBA 4, HBD 1, PSA 77.57, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: YCUKSKYSHUWPIQ-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 341.8, ALogP 4.1, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O
InChIKey: VSPILHCSSFVETN-YRNVUSSQSA-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 333.41, ALogP 1.65, HBA 5, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): COc1cc(C(=O)NCCOc2ccc(C)c(C)c2)cc(OC)c1OC
InChIKey: LVLZQWAKRNUKIL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.42, ALogP 3.14, HBA 5, HBD 1, PSA 66.02, QED 0.73
Compound (SMILES): CN1CCC(n2nccc2N)CC1
InChIKey: QCNNKYQIYTZXJX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 180.25, ALogP 0.73, HBA 4, HBD 1, PSA 47.08, QED 0.69
Compound (SMILES): Cc1ccn2c(NC3CCCCC3)c(C)nc2c1
InChIKey: IBQUNDMMHJFCRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.35, ALogP 3.7, HBA 3, HBD 1, PSA 29.33, QED 0.87
Compound (SMILES): COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2s1
InChIKey: ZKGKCBNHBDJDRP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.42, ALogP 1.92, HBA 12, HBD 1, PSA 134.84, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)o1
InChIKey: XVASSRZXZKDDER-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.46, ALogP 4.07, HBA 8, HBD 0, PSA 83.56, QED 0.26
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1.CS(=O)(=O)O
InChIKey: ORVQCUUJAYMSFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.99, ALogP 1.94, HBA 6, HBD 2, PSA 104.97, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)O)cc1
InChIKey: CLURNAHOBWGZHV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 225.27, ALogP 1.82, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1
InChIKey: QYSMBHGVXLFUCQ-GOTSBHOMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.56, ALogP 3.99, HBA 3, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3Cl)nnc12
InChIKey: FUILHHRFFGNVHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.16, ALogP 5.27, HBA 4, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIKey: QNHKZQFIYNROKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.43, ALogP 4.61, HBA 7, HBD 1, PSA 95.71, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: OYFXHNSARZHDQX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 458.57, ALogP 1.8, HBA 8, HBD 0, PSA 68.3, QED 0.44
Compound (SMILES): O=C(NCCNC(=O)c1ccccn1)c1ccccc1
InChIKey: SGOSOHKTESYEFF-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 269.3, ALogP 1.24, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(c2ccc(OC)cc2)C(=O)c2ccccc2C1=O
InChIKey: XXVSDVHJZIFLCW-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 336.34, ALogP 3.09, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): CCCCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RDOFFCDFDMKXHS-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 389.54, ALogP 2.78, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cc1nnc(O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3CCCO)oc(C)c12
InChIKey: FZXNSGNLHOKLAX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.5, ALogP 2.37, HBA 10, HBD 3, PSA 143.37, QED 0.28
Compound (SMILES): COc1ccc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)cc1
InChIKey: RLJVUHZLYKPZGH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.44, ALogP 3.08, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): COc1ccc(Oc2c(-c3ccc(OC)cc3)[s+]([O-])c3cc(OC)ccc23)cc1
InChIKey: IVCCCBWXZQOBLY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.48, ALogP 6.05, HBA 5, HBD 0, PSA 59.98, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cc(Cl)ccc3O)[nH]n2)cc1
InChIKey: OATDPCNSANACJZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.88, ALogP 2.06, HBA 5, HBD 4, PSA 138.17, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc12
InChIKey: ATICYINHNXEQPD-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 477.47, ALogP 2.46, HBA 9, HBD 1, PSA 121.77, QED 0.32
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: GJGJXIYRGWFMJH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.38, ALogP 3.01, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc(OC)c1O
InChIKey: CJRVDKIOBOBPTM-BQYQJAHWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 3.83, HBA 5, HBD 2, PSA 88.88, QED 0.73
Compound (SMILES): Cc1cc(C)n(-c2cc(C)c(C)cc2Br)n1
InChIKey: WRKBRXXNKGQSEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.18, ALogP 3.87, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): Fc1cccc(/C=C2\CCCC3=C2N=C(S)NC3c2cccc(F)c2)c1
InChIKey: VSFDQQLOLZOVPE-GXDHUFHOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.45, ALogP 5.42, HBA 2, HBD 2, PSA 24.39, QED 0.68
Compound (SMILES): COc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1
InChIKey: FAJNPLSVXRJDIX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.38, ALogP 3.94, HBA 4, HBD 0, PSA 54.5, QED 0.67
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2Cl)nc(O)c1C#N
InChIKey: ZJDRRKOBOKEDDO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.18, ALogP 3.75, HBA 5, HBD 1, PSA 69.8, QED 0.68
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1ccc(O)cc1)C2
InChIKey: RQCWUEWWALKGHC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.3, ALogP 2.57, HBA 4, HBD 1, PSA 59, QED 0.94
Compound (SMILES): CC(CN1CCCCC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: ZWZXVPQAUZOJCL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N#C/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1O
InChIKey: BWGMKYDVZHMHBC-WQLSENKSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.28, ALogP 2.85, HBA 5, HBD 2, PSA 116.26, QED 0.3
Compound (SMILES): Br.CCOc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C
InChIKey: RTPMKHAYJICPHZ-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 411.35, ALogP 4.77, HBA 6, HBD 0, PSA 44.12, QED 0.43
Compound (SMILES): CCCCc1c(C)nc2ccc(C)cc2c1SCCC(=O)O
InChIKey: DTFBATQXKCDNSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.45, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIKey: CZENPHSDFWPAHV-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 389.44, ALogP 2.18, HBA 8, HBD 1, PSA 108.23, QED 0.66
Compound (SMILES): O=C(NC1=NCCS1)C12CC3CC(CC(C3)C1)C2
InChIKey: DDUKRNBJVBLLQM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.39, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CCC(C)(C)N=C(S)Nc1ccccc1C
InChIKey: OOGZUPKLCCCJBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.38, ALogP 3.88, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: ASMWDBQXGJGVDU-KRXBUXKQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 4.33, HBA 5, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1ccccc1
InChIKey: LEJFCOJVVHBGRC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.45, ALogP 4.59, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccccc3)cnn2c(O)c1Cl
InChIKey: REJYWDOVUHPOMD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.75, ALogP 2.33, HBA 5, HBD 2, PSA 79.52, QED 0.78
Compound (SMILES): Cc1ccc(N=C(S)Nc2cccnc2)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: XFXGEGOGQBKIIF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.53, ALogP 3.59, HBA 4, HBD 2, PSA 74.66, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)cc1
InChIKey: VFCCRQOMCWJEFD-PKNBQFBNSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41431 nM (pChEMBL 4.380000114440918)
Descriptors: MW 312.29, ALogP 4.21, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(CCC1CCCCC1)Nc1ccc(C(=O)c2ccncc2)cc1
InChIKey: NHSWSMWHILARJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.44, ALogP 4.61, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12
InChIKey: SHBVMORRRJEXOD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 321.42, ALogP 3.31, HBA 3, HBD 2, PSA 68.01, QED 0.51
Compound (SMILES): Cc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(-c2ccccc2)c1C(=O)O
InChIKey: FLJFZKOURMBWOB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.6, ALogP 5.21, HBA 7, HBD 1, PSA 84.78, QED 0.42
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: HPFMCEUHUVSLJC-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 352.35, ALogP 2.08, HBA 7, HBD 0, PSA 87.49, QED 0.67
Compound (SMILES): CC(NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccccc1
InChIKey: VTIHANDWDOMWQR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.4, ALogP 2.79, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2cnc3ccccc32)c1
InChIKey: SIOTUUAAAKIOTD-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 286.36, ALogP 2.89, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): O=C1c2ccccc2OCOc2ccccc21
InChIKey: FNVGZXGJWNWWMY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 226.23, ALogP 2.65, HBA 3, HBD 0, PSA 35.53, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1
InChIKey: CHPCYGXMUWOUBN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.84, ALogP 2.84, HBA 5, HBD 1, PSA 75.71, QED 0.89