lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)n1
InChIKey: XAVAWWNXPLXTSS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/C=C/c2ccccc2)c(O)n1
InChIKey: WOXWXANRVYHERN-JMQWPVDRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.34, ALogP 3.86, HBA 3, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): NC(=O)C1CCCN(CCCNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)C1
InChIKey: AGBUDEYYSOKEAP-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 417.56, ALogP 3.42, HBA 4, HBD 3, PSA 87.04, QED 0.47
Compound (SMILES): O=C(NCc1ccco1)c1csc2c1CCCCC2
InChIKey: LDLYKRKLWJUWHW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 186.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 275.37, ALogP 3.54, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N(CCO)Cc1ccccc1
InChIKey: AGFZURJKVLBPDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.51, ALogP 4.24, HBA 5, HBD 1, PSA 58.36, QED 0.5
Compound (SMILES): Cc1ccccc1CN(C)C(C)C(=O)Nc1ccccc1F
InChIKey: NZMSPTLXXXMNCW-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 300.38, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CCCc3ccccc32)CC1
InChIKey: JNHUBBLEJHRNQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.55, ALogP 5.19, HBA 4, HBD 1, PSA 58.37, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1
InChIKey: IUFTXNNJGASZHB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.32, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: OHOCORNTSSVWOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.53, ALogP 2.52, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])CC1
InChIKey: MLEDSVJOYKHDLB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 504.39, ALogP 2.38, HBA 6, HBD 2, PSA 121.81, QED 0.42
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(O)CCCC2=N1
InChIKey: GKTWZZIZYUEJMK-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 369.46, ALogP 5.27, HBA 5, HBD 1, PSA 72.03, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)n1
InChIKey: UBCJLRFJJIVGJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.38, ALogP 3.14, HBA 6, HBD 2, PSA 106.39, QED 0.61
Compound (SMILES): Cc1cc(C)nc(NN=C(c2ccccc2)c2ccccc2)n1
InChIKey: CCBMGCPPZDFKPQ-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 302.38, ALogP 3.96, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: ABUMZSAITJVKFU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.28, ALogP 5.22, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccccc1CCc1ccccc1
InChIKey: OOHGYDYKINSFCV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.86, ALogP 5.06, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCCCN(CC)c1nc(N)c2c(N)nc(OCC)cc2c1C#N
InChIKey: PYLKIUBYVAMNEF-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.42, ALogP 2.69, HBA 7, HBD 2, PSA 114.08, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(C3=CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)cc1
InChIKey: VEAQKUASDDCJQH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 397.86, ALogP 2.93, HBA 5, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C=C/c1ccccc1)CC2
InChIKey: SRHPZWYYOPXAHW-BDKUJZOCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.36, ALogP 4.46, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c(C)c1
InChIKey: JRJGVVIONXHSKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.51, ALogP 5.2, HBA 4, HBD 2, PSA 71.34, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1N=Nc1sc(N)nc1-c1ccccc1
InChIKey: FULFPJPAOAKYPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.55, ALogP 3.84, HBA 9, HBD 1, PSA 119.47, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1N=C(S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2nc1O
InChIKey: UKXKGSUKQGIYCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 531.59, ALogP 5.08, HBA 8, HBD 2, PSA 102.71, QED 0.15
Compound (SMILES): Cc1ccc(OCCCn2cc(C#N)c3ccccc32)cc1
InChIKey: NUVYOQWJTJKHIN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.37, ALogP 4.29, HBA 3, HBD 0, PSA 37.95, QED 0.66
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(Cl)cc2)nc2cnccn12
InChIKey: IXYQKPGHXZWXEK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.78, ALogP 3.02, HBA 6, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1OC
InChIKey: SLIVLYWWPZBMFM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.66, HBA 8, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): O=C(Nc1c(C(=O)O)[nH]c2ccccc12)NC1CCCCC1
InChIKey: VPAMZWHEZVQTLK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.35, ALogP 3.32, HBA 2, HBD 4, PSA 94.22, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: HNZVFBBILISBFL-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 398.54, ALogP 2.8, HBA 6, HBD 3, PSA 100.19, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: XHJXVCYQBGCTOK-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.42, ALogP 2.61, HBA 7, HBD 1, PSA 118.54, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccc(F)cc1
InChIKey: LIXFRJCDSLOBKI-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 324.74, ALogP 5.21, HBA 3, HBD 0, PSA 45.91, QED 0.66
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc2cc(C)c(C)cc2nc1Cl
InChIKey: XEWNBKSYGZGZEP-RIYZIHGNSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.77, ALogP 3.98, HBA 4, HBD 0, PSA 62.98, QED 0.37
Compound (SMILES): Cc1cccc(-c2ocnc2C(=O)Nc2ccccc2NC(=O)c2ccccn2)c1
InChIKey: LEAMTBZWLSFIAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 2229.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.42, ALogP 4.55, HBA 5, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(F)cc2)o1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: ULZPTBQRPJKARJ-GXDHUFHOSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 421.48, ALogP 5.82, HBA 6, HBD 1, PSA 78.92, QED 0.33
Compound (SMILES): COC(=O)CNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1
InChIKey: LZBLNQHIGVOQON-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 306.37, ALogP 0.6, HBA 6, HBD 1, PSA 84.42, QED 0.82
Compound (SMILES): O=C(O)C(=O)O.O=C1CN(C(=O)CNCc2cccc(Cl)c2)c2ccccc2N1
InChIKey: VCMFIMGYHYERQZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 329.79, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2ccncc2)C(C#N)=C(N)O1
InChIKey: RADYSNNCVSUORP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 2.71, HBA 5, HBD 1, PSA 95.72, QED 0.85
Compound (SMILES): O=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1
InChIKey: WDNYVUHYGPZUQZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.68, ALogP 3.23, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1
InChIKey: KUYQEPCJIUVECB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.51, ALogP 3.66, HBA 5, HBD 0, PSA 70.83, QED 0.6
Compound (SMILES): COC(=O)c1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: BVXBJWVTOVRUOM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.25, ALogP 4.81, HBA 3, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): CC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIKey: MDODZBJUFLXFHR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 3.5, HBA 5, HBD 0, PSA 80.48, QED 0.66
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: KTEBKXNUVLNWDF-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 405.45, ALogP 3.55, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): COc1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: YAQAMRXMQVIDBU-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 329.36, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCc1ccccc1-2
InChIKey: BXFNSQHNYYMDLV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.47, ALogP 4.94, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2cc(C)ccc2C)nc2ccccc12
InChIKey: WJLOORLELDRJHW-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 360.49, ALogP 5.09, HBA 5, HBD 1, PSA 43.6, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIKey: SRTUWFAWYHVDFJ-QHCPKHFHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 563.66, ALogP 4.57, HBA 7, HBD 4, PSA 151.51, QED 0.25
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)NC3CCCCC3)c2n1
InChIKey: VETSUNZWTJUJCA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 272.35, ALogP 2.41, HBA 4, HBD 1, PSA 59.29, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(COc3ccc(Cl)cc3Cl)nc2c1)N1CCOCC1
InChIKey: IDNOBKZEGINJMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.32, ALogP 3.47, HBA 5, HBD 1, PSA 84.52, QED 0.65
Compound (SMILES): NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: JCVKRLHFTXMDKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.73, ALogP 3.09, HBA 2, HBD 3, PSA 70.91, QED 0.38
Compound (SMILES): CC(C)c1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)on1
InChIKey: DESBTUBMEUDODU-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 376.46, ALogP 4.69, HBA 4, HBD 0, PSA 63.41, QED 0.62
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2-c2ccccc2)cc1
InChIKey: IINGDRWCLBMTSO-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 501.64, ALogP 5.49, HBA 8, HBD 1, PSA 92.83, QED 0.34
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: BVCGEJZBGDARKR-ACCUITESSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.44, ALogP 4.11, HBA 6, HBD 2, PSA 108.3, QED 0.36
Compound (SMILES): COc1ccc(OC)c(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c1.O=C(O)C(=O)O
InChIKey: CSDSSQBFNISTKK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 3.62, HBA 7, HBD 1, PSA 91.45, QED 0.51
Compound (SMILES): COc1ccc(-c2nn3cnnc3s2)cc1OC
InChIKey: QJJRPDLLKUAQFA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.29, ALogP 1.87, HBA 7, HBD 0, PSA 61.54, QED 0.72
Compound (SMILES): Cc1cccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)c3nnnn3c12
InChIKey: LCWXCNKXPUOIIU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.58, ALogP 4.02, HBA 9, HBD 0, PSA 89.92, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(F)cc2)n(CCOC(=O)c2ccc(F)cc2)n1
InChIKey: CJHPJNPDVJCFLP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.37, ALogP 3.58, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)cc1
InChIKey: PYFBDZWYUCHMHT-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 400.5, ALogP 4.26, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2P(=O)(O)c2ccccc2)cc1)c1ccccc1Br
InChIKey: PNPIEZORIIBFAA-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 482.27, ALogP 4.11, HBA 4, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): CCCCOC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: BQDIZNILBOZPSU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.38, ALogP 3.45, HBA 5, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: VZXQNPBGWKSHSD-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.28, ALogP 2.87, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): CN(CCCNC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)c1ccccc1
InChIKey: GVSNPCUSJLCNQS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.47, ALogP 2.96, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cc1cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C
InChIKey: OOGTWHZBEYMNMO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.59, ALogP 2.58, HBA 8, HBD 1, PSA 88.29, QED 0.78
Compound (SMILES): O=C1CCNc2ccc(-c3ccccc3)cc21
InChIKey: RRNBLJTXLSDAQN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.28, ALogP 3.35, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCOC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cl
InChIKey: RAARNKBGEZGYMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 1.75, HBA 3, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COCCCn1c(=S)[nH]c2c(sc3ccccc32)c1=O
InChIKey: AIPPMMQBZBMGHH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.41, ALogP 3.31, HBA 5, HBD 1, PSA 47.02, QED 0.59
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCC1
InChIKey: DOXOHYVQSYQQEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.27, ALogP 2.72, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): Cc1ccc2c(c1Br)C(=NN1C(=O)c3ccccc3C1=O)C(=O)N2
InChIKey: GPKMCGRTGPAZPF-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 384.19, ALogP 2.71, HBA 4, HBD 1, PSA 78.84, QED 0.77
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: ANWBTHZJZAMBJU-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 267.33, ALogP 2.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccccc1
InChIKey: KZVGTJDPVJHJEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.34, ALogP 4.49, HBA 5, HBD 2, PSA 72.55, QED 0.57
Compound (SMILES): CCN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIKey: IIHKPVHCYQCUFP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.56, ALogP 3.82, HBA 5, HBD 1, PSA 79.2, QED 0.41
Compound (SMILES): Cc1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: SRJDCZPWIQZNQO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.26, ALogP 2.85, HBA 4, HBD 0, PSA 31.35, QED 0.74
Compound (SMILES): Cc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1
InChIKey: SSEUNDCJSQFFLG-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 326.38, ALogP 2.96, HBA 5, HBD 0, PSA 52.71, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)c1C
InChIKey: UIVOODSGJGUJCE-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 344.41, ALogP 1.78, HBA 6, HBD 2, PSA 77.15, QED 0.88
Compound (SMILES): CC(C)OCCCN=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MTPAYGISJRICEE-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 331.46, ALogP 1.85, HBA 4, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CCN(CC)CC#CCC(C)(c1ccccc1)c1ccccc1.Cl
InChIKey: WOLJNABPEMDNLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 6166 nM (pChEMBL 5.210000038146973)
Descriptors: MW 305.47, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIKey: YDPJFXQRVAQMSD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 482.56, ALogP 1.13, HBA 8, HBD 1, PSA 131.16, QED 0.63
Compound (SMILES): Cc1cn2c(-c3ccc(Cl)cc3)nnc2s1
InChIKey: LIQIPHVBDGBXRZ-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 249.73, ALogP 3.42, HBA 4, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21
InChIKey: FSBCXCRVNYMGSC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 3.28, HBA 7, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): CN(C)CCCNC(=O)/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1
InChIKey: ZZJOTYVKOBLDMI-FMIVXFBMSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 390.89, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2ccc(C)c(C)c2)c1C#N
InChIKey: IIZLYBUMWXGQEG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 355.46, ALogP 3.76, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: RPMQOUOMIRSDNS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.38, ALogP 5.77, HBA 4, HBD 1, PSA 56.79, QED 0.55
Compound (SMILES): COc1cc(-c2nc(CN3CCN(CC(C)C)C(=O)[C@@H]3C)c(C)o2)ccc1F
InChIKey: IHLNACIONRGZBB-AWEZNQCLSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.47, ALogP 3.49, HBA 5, HBD 0, PSA 58.81, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2CNC2CCCCC2)cc1
InChIKey: KLONVYFUMLYAJA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.51, ALogP 4.22, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=S1(=O)C[C@@H](N2CCOCC2)[C@H](N2CCOCC2)C1
InChIKey: PHVGMXDFUJRPRB-VXGBXAGGSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 290.39, ALogP -1.18, HBA 6, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NCc1ccco1
InChIKey: AUFSDQIZCKYIQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.53, ALogP 4.07, HBA 5, HBD 2, PSA 76.27, QED 0.39
Compound (SMILES): Cc1ccc(N=Nc2c(O)[nH]c3ccc(F)cc23)cc1
InChIKey: VTAZXYWWFZTERK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.28, ALogP 4.74, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): CCNCC1(c2ccc(OC)c(OC)c2)CCCC1.Cl
InChIKey: GYBZHCCFIIEPFL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.38, ALogP 3.13, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: VBSXPTVMOBQJBU-QPJJXVBHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.49, ALogP 3.17, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCN1CCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: RMKSVOYPBVQKAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.52, ALogP 2.66, HBA 7, HBD 0, PSA 72.6, QED 0.48
Compound (SMILES): Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1
InChIKey: VMMFOWIYJZIKTH-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 309.23, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(=O)NNC(=O)COc2ccc(Cl)c(C)c2)CC1
InChIKey: DYBSLGHNKYJCCG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.86, ALogP 0.48, HBA 6, HBD 2, PSA 117.28, QED 0.53
Compound (SMILES): C=CCn1c(CC#N)nnc1N1CCOCC1.Cl
InChIKey: WYUUCUWHEARQQM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.27, ALogP 0.37, HBA 6, HBD 0, PSA 66.97, QED 0.7
Compound (SMILES): COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1
InChIKey: FKVLEVTZACLFAJ-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 316.31, ALogP 0.62, HBA 7, HBD 0, PSA 85.8, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(Cl)c4)n3)CC2)cc1
InChIKey: QRVMQIUAEISBOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.95, ALogP 3.49, HBA 8, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)N4CC=C(c5ccccc5)CC4)C3)ccc21
InChIKey: OWBGISLNTYHBAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 2.85, HBA 6, HBD 0, PSA 92.83, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: AZBCCXGNYMFLNL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.3, ALogP 1.47, HBA 7, HBD 1, PSA 120.24, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n+]2ccccc2)cc1
InChIKey: CDDZTPCBLMJLAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.41, ALogP 3.5, HBA 6, HBD 1, PSA 92.75, QED 0.13