lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIKey: ZLXZBUVQIXGYNK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.5, ALogP 3, HBA 8, HBD 1, PSA 113.87, QED 0.52
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: PTHOVBVFVQLMGA-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 367.24, ALogP 5.36, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CN(C)C/C(Cl)=C(\Cl)c1ccccc1
InChIKey: YNNGOSAGSRZWNJ-ZHACJKMWSA-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 230.14, ALogP 3.39, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCc1ccco1
InChIKey: UNMOKMDNOURVFP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.78, ALogP 3.65, HBA 3, HBD 2, PSA 46.76, QED 0.51
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCC(=O)NCCc3ccccc3)c(=O)c2cc1OC
InChIKey: RXWUGLZYNQQDBX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.46, ALogP 1.85, HBA 6, HBD 2, PSA 102.42, QED 0.56
Compound (SMILES): Cl.Nc1cc(Cl)ccc1N1CCCCCC1
InChIKey: PEIHKWCBZDMCHP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 224.73, ALogP 3.3, HBA 2, HBD 1, PSA 29.26, QED 0.74
Compound (SMILES): Cc1nc2nc(-c3ccccc3)nn2c(O)c1Cc1ccccc1
InChIKey: KGHVEUDPOYMSMG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.36, ALogP 3.4, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): Cc1sc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2c1C
InChIKey: UTVXLVRNZLRFSS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.56, ALogP 4.12, HBA 7, HBD 1, PSA 77.13, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(Cc1cccs1)Cc1cccs1
InChIKey: JKEFAFNHHRVWMR-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 362.91, ALogP 5.7, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)c3cccc(Br)c3)C(C)C)n2)cc1
InChIKey: UEJBJAZXRPPTKE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 414.3, ALogP 4.86, HBA 4, HBD 0, PSA 59.23, QED 0.6
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccccc3)c(C3CCCCC3)nc21
InChIKey: HZGMAMIIHBRAAR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 385.47, ALogP 4.29, HBA 5, HBD 0, PSA 56.89, QED 0.48
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC
InChIKey: UTFPEVKDIBZCLK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.44, ALogP 1.91, HBA 7, HBD 1, PSA 84.66, QED 0.6
Compound (SMILES): CCN(C(=O)c1cccs1)c1nnc(-c2ccncc2)s1
InChIKey: QHQINHBWARPCHP-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 316.41, ALogP 3.33, HBA 6, HBD 0, PSA 58.98, QED 0.74
Compound (SMILES): COCc1ccc2oc(C(=O)O)cc2c1
InChIKey: ROTJSHCJTQMNCA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.2, ALogP 2.28, HBA 3, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCO2)cc1C
InChIKey: YLBVBGGHVNPQHG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.43, ALogP 4.42, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): COc1ccc(C2=NCC(CSc3nnnn3C)S2)cc1
InChIKey: YPXDYYIFQHURJK-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 321.43, ALogP 1.87, HBA 8, HBD 0, PSA 65.19, QED 0.78
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(Sc3nnnn3-c3ccccc3)nnc12
InChIKey: WLAFTBMPJUKPQH-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 402.44, ALogP 2.36, HBA 10, HBD 0, PSA 95.79, QED 0.42
Compound (SMILES): [O-][N+]1=CC(c2cc3ccccc3o2)=[N+]([O-])C2CCCCC21
InChIKey: PEQPGPBZDAYBSK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.31, ALogP 2.64, HBA 3, HBD 0, PSA 65.28, QED 0.6
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1
InChIKey: NCPIYWXWRWXBOZ-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 476.96, ALogP 6.33, HBA 6, HBD 0, PSA 85.26, QED 0.32
Compound (SMILES): O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccco1
InChIKey: QKPZFMVTSNNDIS-XFFZJAGNSA-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 289.67, ALogP 3.49, HBA 5, HBD 1, PSA 76.47, QED 0.73
Compound (SMILES): CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: POPQZRLPFNDAIU-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 396.52, ALogP 3.69, HBA 6, HBD 0, PSA 62.47, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: MDHSSRSHPZWLKV-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 362.3, ALogP 2.37, HBA 5, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): O=C1/C(=C/N(C(=O)c2ccco2)c2ccc(Cl)cc2)Sc2ccccc21
InChIKey: YIJRSDWBIRIQQS-PDGQHHTCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.84, ALogP 5.41, HBA 4, HBD 0, PSA 50.52, QED 0.57
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2n(c1C)CCC2
InChIKey: VJABPNYCOZJQBE-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.25, ALogP 1.32, HBA 5, HBD 0, PSA 57.53, QED 0.73
Compound (SMILES): NC(=O)C1CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1
InChIKey: HASOUSDLYGRKBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.4, ALogP 0.57, HBA 5, HBD 1, PSA 83.71, QED 0.82
Compound (SMILES): CC(=O)c1cnc(Nc2nc(C)c3ccc(C)cc3n2)nc1C
InChIKey: FZBPPXGZWOKOGX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.36, ALogP 3.29, HBA 6, HBD 1, PSA 80.66, QED 0.75
Compound (SMILES): CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)OC1CCCCC1
InChIKey: APQWWESOSGWSNQ-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 408.96, ALogP 4.53, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccco1
InChIKey: ZKZVDVMDGIOTCQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.3, ALogP 3.13, HBA 4, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): CCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C
InChIKey: GGVNEIPBUXHWIQ-UXBLZVDNSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.39, ALogP 2.61, HBA 4, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): Cc1cc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2n1
InChIKey: MIPHRMPRSCNYGQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.33, ALogP 1.96, HBA 6, HBD 1, PSA 102.95, QED 0.57
Compound (SMILES): CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(NCCCN3CCOCC3)c2cc1OC
InChIKey: GUEZCQOOEUTMJF-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 482.58, ALogP 3.86, HBA 9, HBD 1, PSA 87.2, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)NC(=S)NCCc1ccccc1
InChIKey: ASAHDIBKQCESHV-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 278.42, ALogP 2.66, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: CIEQGDRRNMOZKC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.45, ALogP 3.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1
InChIKey: SEMYAVVIYIEWHW-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 369.47, ALogP 2.87, HBA 4, HBD 2, PSA 83.96, QED 0.55
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: BYQIJYYJOGNQNF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.51, ALogP 3.02, HBA 8, HBD 1, PSA 96.49, QED 0.75
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nnc1-c1cnccn1
InChIKey: NBWOSFMRMMWDNQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.4, ALogP 2.73, HBA 7, HBD 0, PSA 73.56, QED 0.51
Compound (SMILES): Cc1ccc(C)c(N/C([S-])=C(/C(=O)c2ccc(Cl)s2)[n+]2ccccc2)c1
InChIKey: MDVCNMIUAATELP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.96, ALogP 4.97, HBA 4, HBD 1, PSA 32.98, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1
InChIKey: ZMEMFUCAJVFYLP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.56, ALogP 2.3, HBA 7, HBD 1, PSA 111.4, QED 0.4
Compound (SMILES): CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
InChIKey: VCGNLSHYSCEWRF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.48, ALogP 4.26, HBA 6, HBD 0, PSA 65.6, QED 0.44
Compound (SMILES): O=C(Nc1nccs1)C(Cl)(Cl)Cl
InChIKey: KWVAHFLPHCQYDT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.52, ALogP 2.45, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COCCn1c(NC(=S)NC(=O)C2CC2)cc(=O)[nH]c1=O
InChIKey: MDGKLASUZASITL-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.35, ALogP -0.59, HBA 6, HBD 3, PSA 105.22, QED 0.63
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)c(O)nc12
InChIKey: HJEBPRVKGJEECP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 456.55, ALogP 3.96, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)cc(C(=O)NC(C)(C)C)c2)cc1
InChIKey: VLRLGHXVWKZSTD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 531.57, ALogP 4.57, HBA 7, HBD 3, PSA 139.9, QED 0.3
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C(C)(C)c2ccccc21
InChIKey: LZDQKUCBJSPLPJ-YBEGLDIGSA-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 370.36, ALogP 3.23, HBA 7, HBD 0, PSA 102.89, QED 0.34
Compound (SMILES): CCN(CC)CCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: IITFUPBRBDVSBG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.44, ALogP 1.68, HBA 5, HBD 1, PSA 67.23, QED 0.79
Compound (SMILES): O=C1CCCN1CCCNS(=O)(=O)c1ccc(Br)cc1
InChIKey: NCBSBBAAJDKCBH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.26, ALogP 1.74, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1
InChIKey: KEAREMSBHLHVHU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.54, ALogP 2.57, HBA 5, HBD 0, PSA 87.23, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)N3CCCC3)nc2c1
InChIKey: SRBJGQIYWUGABV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.38, ALogP 2.59, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): Cc1sc2ncnc(NCC(c3ccco3)N(C)C)c2c1C.O=C(O)C(=O)O
InChIKey: UACOTZKZONUQMJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.43, ALogP 3.62, HBA 6, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)c1
InChIKey: ZFWIWRLCXPIRGN-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 461.5, ALogP 4.27, HBA 9, HBD 2, PSA 115.3, QED 0.28
Compound (SMILES): O=C(NCCCl)c1ccc(OCc2ccccc2)cc1Cl
InChIKey: SQQYFBHYKALEFH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.21, ALogP 3.89, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1nc2ccccn2c1C(=O)CSc1ccccc1Cl
InChIKey: DPYMKBZCDMZABK-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.81, ALogP 4.27, HBA 4, HBD 0, PSA 34.37, QED 0.53
Compound (SMILES): Fc1ccc(C2CC(c3cccs3)=NN2C(S)=Nc2ccccc2)cc1
InChIKey: VGJUVRAFRKWCDN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.5, ALogP 5.66, HBA 3, HBD 1, PSA 27.96, QED 0.35
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1cccnc1Cl
InChIKey: FTJVCHCLGTVWIO-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 381.25, ALogP 3.09, HBA 7, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): CC1CCCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)C1
InChIKey: DYEOGTSJCKEJBO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4520 nM (pChEMBL 5.34499979019165)
Descriptors: MW 395.58, ALogP 3.8, HBA 6, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: RWUIVHVVFWEECH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CC1(C)C2CCC1(C)C(NCC(O)COc1ccc(C#N)cc1)C2.O=C(O)C(=O)O
InChIKey: KKSHSCGZLYPUBC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.46, ALogP 3.1, HBA 4, HBD 2, PSA 65.28, QED 0.84
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1O
InChIKey: PNJIZAARSJFIJX-VQHVLOKHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.13, ALogP 5.28, HBA 3, HBD 1, PSA 49.66, QED 0.53
Compound (SMILES): Cc1ccnc(NC(=O)c2cccc3ccccc23)c1
InChIKey: DFQLFBSKWUNXCL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XVKWMIZOXJNNMC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.87, ALogP 4.66, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCCOP(=O)(OCCC)C(Nc1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GZEFIKYFYQREPS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.47, ALogP 6.88, HBA 6, HBD 1, PSA 90.7, QED 0.22
Compound (SMILES): CCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(C)cc2)C1
InChIKey: IESJVVPRMOTVCD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.38, ALogP 3.36, HBA 5, HBD 1, PSA 96.04, QED 0.67
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CTXLNJUJQXDPMK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.94, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.58
Compound (SMILES): c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIKey: MOVDKHAIOCRVHH-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 307.38, ALogP 4.51, HBA 4, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): Cc1cc(C(=O)Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1[N+](=O)[O-]
InChIKey: WWSPBRQCRFZNHV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.44, ALogP 4.04, HBA 6, HBD 1, PSA 107.13, QED 0.52
Compound (SMILES): COc1ccccc1OCC(=O)NC1CCCCCC1
InChIKey: XXSZZDAACPYXKZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.36, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1[N+](=O)[O-]
InChIKey: FQHLMXHNMDYRBH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.37, ALogP 2.41, HBA 9, HBD 0, PSA 142.5, QED 0.34
Compound (SMILES): CCCCc1ccc2[nH]cc(CCN)c2c1.Cl
InChIKey: NNOAPUXFPZEYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  13346 nM (pChEMBL 4.875)
Descriptors: MW 216.33, ALogP 3.01, HBA 1, HBD 2, PSA 41.81, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1
InChIKey: WYMDXXSMQXLDSI-FOCLMDBBSA-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 415.3, ALogP 3.6, HBA 5, HBD 1, PSA 85.36, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: PQKQWTOMEFOKFL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.35, ALogP 2.21, HBA 5, HBD 0, PSA 76.82, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: BSMFIIJZNTYYNS-SDNWHVSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 4.98, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C1CC(C)(NC(=O)C1C(=O)c1ccccc1)O2
InChIKey: RLOAOVWZVUHPEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 2.91, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CN(C)C(=O)Oc1ccc(Cl)c2cccnc12
InChIKey: IUMRVZXBWCGXGM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 250.69, ALogP 2.95, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)N(C(C)C)C2=O
InChIKey: WWKUPPINANCJSV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.29, ALogP 2.55, HBA 3, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: XWSTXMJMXOVOBY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.73, ALogP 4.13, HBA 2, HBD 0, PSA 21.48, QED 0.64
Compound (SMILES): O=C(NCc1cccnc1)c1cc(Sc2ccc(F)cc2F)nc2ccccc12
InChIKey: CVOOOECUHRTPEI-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 407.45, ALogP 4.99, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIKey: PBFBIRXVBJCHBB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.43, ALogP 2.45, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): CN(C)/C=C1/NC(=S)NC1=O
InChIKey: CDUAFWFRAZFSIC-ONEGZZNKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 171.22, ALogP -0.61, HBA 3, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1
InChIKey: FNZIQFHZOIRQGG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.99, ALogP 5.38, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): Cc1cc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)no1
InChIKey: LQLPVQJPCQOOIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.46, ALogP 3.89, HBA 9, HBD 1, PSA 106.94, QED 0.49
Compound (SMILES): COc1ccc2c(C#N)c3ccccn3c2c1
InChIKey: XFTUIYAMZMOGOC-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 222.25, ALogP 2.97, HBA 3, HBD 0, PSA 37.43, QED 0.63
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIKey: FQUBNFDHMFYSIT-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 464.45, ALogP 1.39, HBA 9, HBD 1, PSA 137.54, QED 0.6
Compound (SMILES): CN(C)c1cccc2c(C#N)ccc(N(C)C)c12
InChIKey: ZZJPUYGHSRTAPO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.32, ALogP 2.84, HBA 3, HBD 0, PSA 30.27, QED 0.81
Compound (SMILES): O=C(c1ccccc1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12
InChIKey: DTXYMQJLZWEPNY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.47, ALogP 4.85, HBA 3, HBD 0, PSA 42.31, QED 0.46
Compound (SMILES): COC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N
InChIKey: BVYAJSZTEHJZQQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.37, ALogP 3.64, HBA 5, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): COc1cc(CNn2nnnc2N)ccc1OCc1c(Cl)cccc1Cl
InChIKey: RDIQHWBHSUQDMP-UHFFFAOYSA-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 395.25, ALogP 2.89, HBA 8, HBD 2, PSA 100.11, QED 0.63
Compound (SMILES): Nc1ccc(-c2cnc(-c3ccc(N)cc3)nc2)cc1
InChIKey: LJQRDZHDYMOIIO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 262.32, ALogP 2.98, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccc(Cl)cc1
InChIKey: DJJPOYVHYVGPMV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 501.05, ALogP 4.43, HBA 6, HBD 2, PSA 79.36, QED 0.34
Compound (SMILES): COc1ccccc1OCCCCCc1c(C)n[nH]c1C
InChIKey: RLBDOCZNVOPWMH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.39, ALogP 3.83, HBA 3, HBD 1, PSA 47.14, QED 0.75